<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145720</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.8972"
                        y3="-0.4101"
                        z3="0.0009"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.3921"
                        y3="-0.2833"
                        z3="-0.0027"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.9938"
                        y3="-1.9756"
                        z3="0.0001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.9537"
                        y3="-0.8756"
                        z3="0.0013"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.3231"
                        y3="1.3161"
                        z3="-0.0004"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.2058"
                        y3="-0.7270"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3178"
                        y3="-0.7344"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.4044"
                        y3="0.3762"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5230"
                        y3="0.6426"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9909"
                        y3="0.6063"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.3579"
                        y3="-1.6643"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8375"
                        y3="1.1391"
                        z3="-0.0012"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.6397"
                        y3="1.8228"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.1296"
                        y3="0.1623"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.0252"
                        y3="1.5339"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6597"
                        y3="-1.1527"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.8973"
                        y3="0.2237"
                        z3="-0.0012"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.4484"
                        y3="-1.7521"
                        z3="0.0021"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.1709"
                        y3="-2.7321"
                        z3="0.0013"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.1797"
                        y3="2.8015"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.0326"
                        y3="2.2067"
                        z3="-0.0019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.8413"
                        y3="2.2427"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.5020"
                        y3="-1.8401"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.9204"
                        y3="0.5913"
                        z3="-0.0019"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <formula concise="C 11 H 7 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1359999999999</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/C11H7N3O3/c15-14(16)10-6-5-9(17-10)11-12-7-3-1-2-4-8(7)13-11/h1-6,12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,15,7,9,10,14,8,4,5,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s5s7;s1s8;s7;s9;s10;s1s6;s13s14;s11;s12s16;s4;s11;s13;s12;s15;s16;s17;/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-31076.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=000145720.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000145720</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="24">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 4 4 5 5 6 7 7 8 9 10 11 11 12 12 13 13 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 14 6 6 7 8 18 8 9 14 9 11 10 12 13 16 19 17 21 15 20 15 22 17 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3618 1.3588 1.2666 1.2665 1.3714 1.367 1.0117 1.3143 1.376 1.3961 1.3922 1.3952 1.4141 1.4051 1.3787 1.3987 1.0841 1.4004 1.0853 1.4153 1.0814 1.3756 1.0809 1.3968 1.0872 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">10 7 7 8 8 2 2 3 4 4 9 4 4 5 5 5 7 1 1 8 7 7 16 9 9 17 10 10 15 1 1 6 13 13 14 11 11 17 12 12 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">14 8 18 18 9 3 14 14 9 11 11 5 10 10 7 12 12 8 13 13 16 19 19 17 21 21 15 20 20 6 15 15 14 22 22 17 23 23 16 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">106.8097 107.7825 125.8731 126.3444 105.0411 120.1432 119.9252 119.9316 104.3856 132.292 123.3224 111.9613 123.0566 124.9821 110.8295 130.0026 119.1679 122.3582 110.2049 127.4369 116.7472 121.865 121.3878 118.4892 121.0484 120.4624 106.2941 126.7535 126.9524 115.519 110.5603 133.9207 106.1311 127.2466 126.6223 121.2487 119.3276 119.4237 121.0246 119.4179 119.5575</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">14 14 10 10 8 8 18 18 7 7 18 18 9 9 8 8 2 2 3 3 4 4 11 11 4 4 9 9 4 4 5 5 5 5 7 7 1 1 8 8 7 7 19 19 9 9 21 21 10 10 20 20 1 1 6 6 11 11 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">10 10 14 14 7 7 7 7 8 8 8 8 8 8 9 9 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">8 13 6 15 9 11 9 11 5 10 5 10 4 10 7 12 1 15 1 15 5 12 5 12 16 19 16 19 1 13 1 13 17 21 17 21 15 20 15 20 17 23 17 23 16 24 16 24 14 22 14 22 13 22 13 22 12 24 12 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">179.9658 0.0029 -179.9377 0.0013 -0.0163 179.99 179.9979 0.0042 0.0171 179.9999 -179.9972 -0.0144 -0.0098 -179.9922 -0.001 -179.998 179.9162 -0.0045 -0.1025 179.9769 0.0109 -179.9917 -179.9947 0.0028 179.999 -0.0079 0.0063 179.9994 0.071 -179.9728 -179.9485 0.0077 179.9903 -0.0039 -0.0065 179.9993 -0.0058 179.9854 -179.9663 0.0249 -0.0117 179.9978 179.9952 0.0047 0.0012 -179.9948 179.9954 -0.0005 0.0063 179.9773 -179.9849 -0.0139 -0.0048 -179.976 179.9187 -0.0524 0.0083 -179.9958 179.9988 -0.0053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6786 NPrTT= 35889 LenC2= 5880 LenP2D= 19963.</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= 184 RedAO= T EigKep= 6.46D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 6 out of a maximum of 137</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="66">0.01743 0.01902 0.02025 0.02050 0.02072 0.02077 0.02097 0.02100 0.02105 0.02116 0.02118 0.02126 0.02132 0.02135 0.02139 0.02148 0.02159 0.02258 0.02311 0.02386 0.09956 0.12200 0.15525 0.16000 0.16000 0.16002 0.16022 0.16038 0.16834 0.22013 0.22533 0.22630 0.23790 0.23886 0.24616 0.24830 0.25000 0.25034 0.26066 0.30481 0.35033 0.35146 0.35348 0.35478 0.35813 0.35872 0.37952 0.39961 0.40503 0.41784 0.43141 0.44143 0.44645 0.45089 0.45589 0.45708 0.45894 0.46435 0.47491 0.48408 0.50219 0.51003 0.53513 0.60492 0.74716 0.77363</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.77658626D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00057836 0.00000026</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000124 0.00000123</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">2.66821 2.65355 2.45769 2.44744 2.64104 2.65160 1.92742 2.55863 2.65704 2.70275 2.72906 2.66514 2.71917 2.67662 2.64417 2.66412 2.06812 2.65862 2.06675 2.70409 2.05403 2.63215 2.05371 2.70126 2.06986 2.06925 1.84067 1.87069 2.23164 2.18085 1.82593 2.18599 2.02528 2.07192 1.83096 2.31651 2.13571 1.96850 2.13169 2.18300 1.92870 2.26020 2.09429 2.02581 1.91932 2.33806 2.03420 2.13447 2.11452 2.05576 2.09826 2.12916 1.86947 2.17969 2.23402 2.05540 1.93442 2.29337 1.86090 2.23592 2.18636 2.12611 2.08031 2.07676 2.12030 2.08754 2.07535 -3.14156 -0.00001 3.14150 -0.00006 0.00004 -3.14156 -3.14156 0.00002 -0.00005 3.14157 3.14156 -0.00002 0.00003 -3.14159 0.00000 3.14158 3.14141 -0.00023 0.00016 -3.14148 -0.00003 3.14158 3.14157 0.00000 -3.14158 0.00001 0.00000 3.14159 0.00000 -3.14154 -3.14157 0.00007 -3.14157 0.00001 0.00000 3.14158 0.00007 3.14159 -3.14158 -0.00005 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -0.00010 3.14156 3.14157 0.00004 0.00010 -3.14156 -3.14145 0.00008 0.00000 -3.14159 -3.14159 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">0.00015 -0.00064 -0.00025 -0.00010 0.00009 0.00015 -0.00001 -0.00024 -0.00004 0.00008 -0.00007 0.00012 0.00016 0.00010 -0.00001 0.00004 0.00001 0.00005 0.00000 0.00017 0.00000 0.00010 -0.00001 0.00003 0.00002 0.00002 0.00023 0.00002 -0.00005 0.00004 0.00022 -0.00008 0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00015 0.00000 0.00015 -0.00008 0.00009 0.00000 0.00018 -0.00018 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00006 -0.00006 -0.00001 0.00016 -0.00016 -0.00005 0.00004 0.00001 -0.00008 -0.00007 0.00015 -0.00001 -0.00003 0.00003 0.00000 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">-0.00018 -0.00054 -0.00026 -0.00016 -0.00021 -0.00007 -0.00001 -0.00031 -0.00026 -0.00025 -0.00017 0.00009 0.00000 0.00000 0.00001 -0.00006 -0.00001 0.00009 -0.00002 -0.00001 0.00000 0.00010 -0.00002 0.00000 -0.00001 -0.00005 0.00003 -0.00010 -0.00019 0.00029 -0.00014 -0.00006 0.00004 0.00004 -0.00005 -0.00010 0.00016 0.00015 -0.00011 -0.00004 0.00014 -0.00006 -0.00008 0.00041 0.00006 -0.00048 -0.00007 0.00004 0.00003 -0.00002 0.00015 -0.00013 -0.00012 0.00042 -0.00030 -0.00032 0.00012 0.00020 -0.00010 -0.00022 0.00032 -0.00005 -0.00013 0.00018 0.00007 -0.00020 0.00013 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">0.00048 -0.00105 -0.00023 -0.00010 0.00028 0.00029 -0.00003 -0.00028 0.00003 0.00029 -0.00018 0.00017 0.00031 0.00020 -0.00008 0.00010 0.00001 0.00001 -0.00001 0.00046 -0.00002 0.00004 -0.00003 -0.00002 0.00004 0.00008 0.00075 0.00029 -0.00024 -0.00005 0.00093 -0.00048 0.00031 0.00018 0.00008 0.00002 -0.00011 -0.00080 0.00004 0.00076 -0.00051 0.00044 0.00006 0.00036 -0.00081 0.00045 0.00007 -0.00018 0.00012 0.00003 0.00028 -0.00031 0.00035 0.00065 -0.00100 0.00004 -0.00006 0.00002 -0.00023 -0.00046 0.00069 0.00000 -0.00008 0.00007 -0.00006 -0.00020 0.00026 -0.00004 0.00002 0.00010 0.00015 -0.00010 -0.00006 -0.00005 0.00000 0.00011 0.00006 0.00005 0.00001 -0.00006 -0.00001 -0.00001 0.00003 0.00012 0.00006 -0.00004 -0.00011 0.00007 0.00004 0.00003 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00006 -0.00002 0.00000 -0.00007 -0.00005 -0.00002 -0.00001 0.00002 -0.00017 -0.00003 -0.00010 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00025 0.00007 0.00011 -0.00007 -0.00025 -0.00008 -0.00019 -0.00002 0.00000 0.00000 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">0.00030 -0.00159 -0.00049 -0.00026 0.00008 0.00021 -0.00004 -0.00059 -0.00023 0.00004 -0.00035 0.00026 0.00031 0.00020 -0.00008 0.00004 0.00000 0.00010 -0.00003 0.00046 -0.00002 0.00014 -0.00005 -0.00002 0.00003 0.00003 0.00078 0.00020 -0.00043 0.00024 0.00079 -0.00055 0.00034 0.00021 0.00003 -0.00008 0.00005 -0.00065 -0.00007 0.00072 -0.00037 0.00038 -0.00002 0.00077 -0.00074 -0.00003 0.00000 -0.00015 0.00014 0.00001 0.00043 -0.00043 0.00023 0.00107 -0.00129 -0.00027 0.00005 0.00022 -0.00032 -0.00068 0.00101 -0.00005 -0.00020 0.00025 0.00001 -0.00040 0.00039 -0.00004 0.00002 0.00010 0.00013 -0.00009 -0.00005 -0.00004 -0.00001 0.00010 0.00005 0.00005 0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00014 0.00011 -0.00010 -0.00013 0.00006 0.00003 0.00003 0.00000 -0.00004 -0.00003 0.00000 0.00002 0.00006 -0.00002 0.00001 -0.00007 -0.00004 -0.00002 -0.00001 0.00001 -0.00016 -0.00003 -0.00008 0.00005 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00023 0.00006 0.00010 -0.00007 -0.00022 -0.00006 -0.00019 -0.00003 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">2.66851 2.65196 2.45720 2.44718 2.64112 2.65182 1.92738 2.55804 2.65681 2.70279 2.72871 2.66540 2.71948 2.67682 2.64410 2.66416 2.06812 2.65872 2.06672 2.70455 2.05401 2.63229 2.05366 2.70124 2.06989 2.06929 1.84145 1.87089 2.23121 2.18109 1.82672 2.18544 2.02562 2.07213 1.83099 2.31643 2.13576 1.96785 2.13162 2.18371 1.92833 2.26058 2.09427 2.02658 1.91858 2.33803 2.03420 2.13432 2.11466 2.05577 2.09869 2.12873 1.86970 2.18075 2.23273 2.05512 1.93447 2.29359 1.86057 2.23524 2.18737 2.12607 2.08010 2.07701 2.12030 2.08714 2.07575 3.14158 0.00001 -3.14159 0.00007 -0.00005 3.14157 3.14158 0.00002 0.00005 -3.14157 -3.14158 -0.00001 -0.00003 3.14159 0.00000 -3.14159 3.14155 -0.00012 0.00007 3.14158 0.00003 -3.14157 -3.14158 0.00000 3.14156 -0.00002 0.00000 -3.14158 0.00005 -3.14157 -3.14156 0.00000 3.14158 -0.00001 0.00000 -3.14159 -0.00009 3.14156 3.14153 -0.00001 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 3.14159 -0.00001 0.00013 -3.14156 -3.14152 -0.00003 -0.00013 3.14156 3.14155 0.00005 0.00000 -3.14159 3.14159 0.00000</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">0.000639 0.000091 0.002965 0.000578</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.598118e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 4 4 5 5 6 7 7 8 9 10 11 11 12 12 13 13 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 14 6 6 7 8 18 8 9 14 9 11 10 12 13 16 19 17 21 15 20 15 22 17 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.412 1.4042 1.3006 1.2951 1.3976 1.4032 1.0199 1.354 1.406 1.4302 1.4442 1.4103 1.4389 1.4164 1.3992 1.4098 1.0944 1.4069 1.0937 1.4309 1.0869 1.3929 1.0868 1.4294 1.0953 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =   -0.0006|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">10 7 7 8 8 2 2 3 4 4 9 4 4 5 5 5 7 1 1 8 7 7 16 9 9 17 10 10 15 1 1 6 13 13 14 11 11 17 12 12 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">14 8 18 18 9 3 14 14 9 11 11 5 10 10 7 12 12 8 13 13 16 19 19 17 21 21 15 20 20 6 15 15 14 22 22 17 23 23 16 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">105.4625 107.1828 127.8637 124.9536 104.6182 125.2478 116.0401 118.7121 104.9062 132.7264 122.3674 112.7866 122.137 125.0765 110.5062 129.4999 119.9939 116.0701 109.9688 133.9611 116.5508 122.2962 121.153 117.7865 120.2214 121.9921 107.113 124.887 128.0 117.7656 110.8341 131.4003 106.6216 128.1089 125.2695 121.8173 119.1928 118.9898 121.484 119.6071 118.9089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0002|-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 =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">14 14 10 10 8 8 18 18 7 7 18 18 9 9 8 8 2 2 3 3 4 4 11 11 4 4 9 9 4 4 5 5 5 5 7 7 1 1 8 8 7 7 19 19 9 9 21 21 10 10 20 20 1 1 6 6 11 11 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">10 10 14 14 7 7 7 7 8 8 8 8 8 8 9 9 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">8 13 6 15 9 11 9 11 5 10 5 10 4 10 7 12 1 15 1 15 5 12 5 12 16 19 16 19 1 13 1 13 17 21 17 21 15 20 15 20 17 23 17 23 16 24 16 24 14 22 14 22 13 22 13 22 12 24 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">180.0018 -0.0005 -180.0054 -0.0032 0.0024 180.0018 180.002 0.0013 -0.0026 -180.0014 -180.0021 -0.0009 0.0015 180.0002 0.0001 -180.001 179.9897 -0.013 0.0094 180.0066 -0.0016 -180.0007 -180.0011 -0.0001 180.0006 0.0004 -0.0001 -180.0004 -0.0002 -179.9971 -179.9989 0.0042 180.0015 0.0007 0.0003 -180.0005 0.0038 179.9999 180.0009 -0.003 0.0001 -180.0002 180.0004 0.0 -0.0002 -180.0003 180.0005 0.0004 -0.0056 -180.0019 -180.0016 0.0022 0.0055 180.0019 180.0081 0.0045 0.0 -179.9999 180.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.8972"
                                 y3="-0.4101"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.3921"
                                 y3="-0.2833"
                                 z3="-0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.9938"
                                 y3="-1.9756"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.9537"
                                 y3="-0.8756"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.3231"
                                 y3="1.3161"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.2058"
                                 y3="-0.7270"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.3178"
                                 y3="-0.7344"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.4044"
                                 y3="0.3762"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5230"
                                 y3="0.6426"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9909"
                                 y3="0.6063"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.3579"
                                 y3="-1.6643"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.8375"
                                 y3="1.1391"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.6397"
                                 y3="1.8228"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.1296"
                                 y3="0.1623"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.0252"
                                 y3="1.5339"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.6597"
                                 y3="-1.1527"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.8973"
                                 y3="0.2237"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.4484"
                                 y3="-1.7521"
                                 z3="0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.1709"
                                 y3="-2.7321"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.1797"
                                 y3="2.8015"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.0326"
                                 y3="2.2067"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.8413"
                                 y3="2.2427"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.5020"
                                 y3="-1.8401"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.9204"
                                 y3="0.5913"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 7 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7N3O3/c15-14(16)10-6-5-9(17-10)11-12-7-3-1-2-4-8(7)13-11/h1-6,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,15,7,9,10,14,8,4,5,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s5s7;s1s8;s7;s9;s10;s1s6;s13s14;s11;s12s16;s4;s11;s13;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.497201 0.000000 2.616586 2.195252 0.000000 2.888654 6.373383 5.068309 0.000000 3.653779 6.903043 6.253376 2.222613 0.000000 2.330249 1.266563 1.266470 5.161640 5.894319 0.000000 4.227457 7.723086 6.432486 1.371389 2.279030 6.523604 0.000000 2.432207 5.833898 4.987497 1.367017 1.314314 4.740358 2.212359 0.000000 4.543825 7.969072 7.023080 2.183492 1.375995 6.866772 1.392206 2.135284 0.000000 1.361781 4.490207 3.960255 2.444892 2.420416 3.480413 3.570010 1.414146 3.514088 0.000000 5.402693 8.858311 7.358288 2.530262 3.608767 7.621554 1.395178 3.589819 2.453334 4.905883 0.000000 5.940270 9.338562 8.427966 3.517858 2.520622 8.256937 2.412363 3.516844 1.405142 4.857708 2.844129 0.000000 2.247699 4.303043 4.468739 3.742604 3.005816 3.617506 4.711802 2.504196 4.326771 1.378700 6.093921 5.519707 0.000000 1.358842 2.305966 2.305961 4.213143 4.599760 1.396089 5.520710 3.540467 5.672969 2.184302 6.739742 7.035242 2.230933 0.000000 2.247559 2.984031 3.640711 4.651595 4.353751 2.550586 5.804553 3.619727 5.619336 2.235804 7.139499 6.874047 1.415300 1.375567 0.000000 6.598818 10.089328 8.692539 3.716345 4.150647 8.875715 2.378964 4.521627 2.790804 5.918054 1.398720 2.434823 6.966781 7.899520 8.140977 0.000000 6.823997 10.301883 9.159071 4.093953 3.737411 9.152609 2.751687 4.495488 2.410970 5.900617 2.436042 1.400405 6.729747 8.027135 8.030108 1.396757 0.000000 2.702370 6.022361 4.447819 1.011722 3.190448 4.765755 2.128467 2.128755 3.168369 2.762904 2.910825 4.454778 4.140057 4.057957 4.781600 4.253744 4.867906 0.000000 5.574704 8.906268 7.204528 2.891811 4.449977 7.644353 2.172231 4.161136 3.436332 5.335306 1.084051 3.928174 6.624876 6.933531 7.522660 2.170491 3.423042 2.893511 0.000000 3.290772 5.221141 5.544352 4.251172 2.910399 4.648397 4.973439 2.896800 4.286121 2.203304 6.366568 5.285440 1.081413 3.281385 2.238902 7.052254 6.601135 4.835906 7.039066 0.000000 6.481526 9.748080 9.050676 4.356628 2.852115 8.745160 3.404499 4.063812 2.173776 5.272271 3.929360 1.085281 5.685277 7.448267 7.089796 3.417430 2.163330 5.340281 5.013410 5.246129 0.000000 3.288902 2.964062 4.221056 5.719775 5.246867 2.991986 6.840880 4.637865 6.562365 3.286729 8.191040 7.757700 2.241285 2.198768 1.080933 9.154001 8.968807 5.861737 8.597650 2.719627 7.873983 0.000000 7.536117 11.004774 9.496767 4.649440 5.236870 9.771406 3.370713 5.558553 3.877917 6.938489 2.151295 3.412652 8.026252 8.860820 9.170443 1.087193 2.150566 5.054367 2.495936 8.135697 4.305314 10.196397 0.000000 7.881477 11.346259 10.241110 5.178795 4.654085 10.211652 3.838778 5.520193 3.397788 6.911317 3.413817 2.153731 7.659746 9.060163 8.995124 2.151953 1.087136 5.952674 4.313322 7.436156 2.484614 9.900400 2.467137 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7331255 0.2070203 0.1849306</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-14.01053 -10.03153 -10.01176 -9.99994 -9.96293 -9.95788 -9.94475 -9.94431 -9.92712 -9.92192 -9.91894 -9.91645 -1.14349 -1.10345 -0.98995 -0.96386 -0.84642 -0.81030 -0.79725 -0.78712 -0.72840 -0.69641 -0.67176 -0.61189 -0.60018 -0.59307 -0.56941 -0.54210 -0.52838 -0.50357 -0.49995 -0.48428 -0.46929 -0.45618 -0.44285 -0.42703 -0.42422 -0.41884 -0.41221 -0.40794 -0.40151 -0.37638 -0.34200 -0.33587 -0.33489 -0.30575 -0.29893 -0.27399 -0.26349 -0.26286 -0.24448 -0.23126 -0.22720 -0.21956</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.14102 -0.08584 -0.04197 -0.02666 -0.00616 0.03348 0.04501 0.06344 0.08332 0.09170 0.10648 0.10770 0.11330 0.11919 0.12392 0.12560 0.13975 0.14658 0.17002 0.18393 0.18713 0.19876 0.21198 0.21836 0.22084 0.22677 0.24286 0.25244 0.26000 0.26966 0.28215 0.28430 0.29135 0.29981 0.30451 0.31552 0.32576 0.32822 0.33021 0.34337 0.35152 0.36340 0.36782 0.37285 0.37531 0.38147 0.39272 0.39568 0.39726 0.40396 0.41640 0.43047 0.45497 0.45919 0.47127 0.48237 0.49113 0.51316 0.53564 0.54928 0.55871 0.56021 0.56823 0.58687 0.59816 0.60147 0.62774 0.63038 0.63250 0.63544 0.65189 0.65316 0.68324 0.70084 0.70436 0.72749 0.72795 0.76400 0.77250 0.78050 0.81007 0.84719 0.86119 0.88177 0.90045 0.91051 0.92453 0.94353 0.96002 0.97734 0.98432 1.02007 1.04757 1.08069 1.12182 1.13968 1.14579 1.16655 1.19197 1.26660 1.31690 1.35762 1.44125 1.45649 1.50923 1.58448 1.73246 1.77032 22.26092 22.37584 22.40494 22.51132 22.53211 22.56532 22.64113 22.64243 22.66122 22.71363 22.77795 31.33171 31.47788 31.55825 41.46359 41.48048 41.57291</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">1.13226 0.85934 0.95460 0.86627 1.01260 1.22436 1.23281 0.15589 0.32777 0.43347 1.13271 0.85886 0.98705 0.92953 0.93053 1.31767 1.05992 0.20738 0.41652 0.37041 1.13271 0.85885 0.98753 0.92968 1.36854 0.88823 1.05032 0.44001 0.18375 0.36972 1.15907 0.83107 0.83132 0.71635 0.99679 1.00822 1.15230 0.11565 0.16475 0.44908 1.15968 0.83033 0.88343 0.73708 0.91692 1.14808 0.88938 -0.11897 0.27528 0.28020 1.15949 0.83059 0.89312 0.57822 0.99387 0.98315 1.00340 0.09774 0.09318 0.30677 1.17425 0.81389 0.76556 0.26126 0.83969 0.96432 0.83510 -0.08727 -0.04182 0.19820 1.17421 0.81397 0.77494 0.23915 0.93657 0.83668 0.86421 -0.07030 0.19674 0.19634 1.17425 0.81388 0.76516 0.35233 0.91653 0.89660 0.83323 -0.10263 0.10666 0.21858 1.17429 0.81382 0.77577 0.33197 0.89152 0.84036 0.86185 -0.09239 -0.09484 0.20061 1.17429 0.81413 0.74598 0.53006 0.91153 0.94126 0.79816 0.03230 0.18083 0.24579 1.17435 0.81404 0.75321 0.54953 0.91348 0.95713 0.75581 0.02237 0.17523 0.22725 1.17429 0.81410 0.75402 0.53091 0.90103 0.96074 0.79298 0.02839 0.15296 0.22384 1.17420 0.81409 0.77782 0.20394 0.73790 0.90631 0.95154 -0.03745 0.02112 0.19528 1.17433 0.81413 0.75674 0.51511 0.95301 0.91682 0.77210 0.10715 0.10627 0.21821 1.17438 0.81412 0.75722 0.51518 0.93077 0.93341 0.75641 0.06073 0.02621 0.24041 1.17437 0.81414 0.75484 0.51224 0.94358 0.91620 0.76814 0.13617 -0.03851 0.24816 0.48808 0.17366 0.51818 0.23543 0.50715 0.19175 0.51679 0.22595 0.50732 0.19647 0.51867 0.24401 0.51852 0.24321</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.0227 0.8940 0.0047</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1017</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.2508 -91.0980 -98.4635</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.1268 0.0211 -0.0062</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.6467 9.5061 2.1406 18.1268 0.0211 -0.0062</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-232.3041 6.9261 -0.0007 -18.0575 53.5928 0.0775 22.3933 -2.9162 0.0122 0.0152</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6632.2937 -775.0818 -98.7268 226.9276 0.8976 93.6816 -0.0254 -0.0701 0.0257 -1122.8015 -1080.7424 -168.3949 -0.0906 -0.0159 -23.0507</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="1.834397"
                                 y3="-0.389075"
                                 z3="0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.419838"
                                 y3="-0.296653"
                                 z3="0.000542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.95403"
                                 y3="-2.075517"
                                 z3="0.00085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.936263"
                                 y3="-0.839216"
                                 z3="0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.400156"
                                 y3="1.409903"
                                 z3="-0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.224428"
                                 y3="-0.80893"
                                 z3="0.000722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.330282"
                                 y3="-0.739526"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.427172"
                                 y3="0.468341"
                                 z3="-0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.601282"
                                 y3="0.678973"
                                 z3="-0.000337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.985963"
                                 y3="0.739542"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.358653"
                                 y3="-1.704666"
                                 z3="0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.939083"
                                 y3="1.14427"
                                 z3="-0.00054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.750033"
                                 y3="1.911744"
                                 z3="-0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.141146"
                                 y3="0.124914"
                                 z3="0.000307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.125652"
                                 y3="1.5177"
                                 z3="-0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.681174"
                                 y3="-1.216345"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.967416"
                                 y3="0.184145"
                                 z3="-0.000376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.369266"
                                 y3="-1.687042"
                                 z3="0.000331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.151949"
                                 y3="-2.779367"
                                 z3="0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.34258"
                                 y3="2.919433"
                                 z3="-0.000409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.148578"
                                 y3="2.217693"
                                 z3="-0.000801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.00591"
                                 y3="2.15506"
                                 z3="-0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.51355"
                                 y3="-1.928299"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.012553"
                                 y3="0.510819"
                                 z3="-0.000519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 7 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7N3O3/c15-14(16)10-6-5-9(17-10)11-12-7-3-1-2-4-8(7)13-11/h1-6,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,15,7,9,10,14,8,4,5,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s5s7;s1s8;s7;s9;s10;s1s6;s13s14;s11;s12s16;s4;s11;s13;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.586632 0.000000 2.708677 2.304984 0.000000 2.806988 6.379216 5.044146 0.000000 3.701170 7.030267 6.388698 2.296461 0.000000 2.426629 1.300551 1.295129 5.160780 6.046418 0.000000 4.179398 7.762764 6.424753 1.397579 2.342047 6.555078 0.000000 2.418648 5.896843 5.066177 1.403167 1.353970 4.823776 2.254057 0.000000 4.562453 8.080236 7.110509 2.253261 1.406045 6.985999 1.444154 2.184289 0.000000 1.411955 4.553345 4.090719 2.487454 2.478497 3.589627 3.631133 1.438924 3.587756 0.000000 5.357103 8.890693 7.322081 2.572349 3.679165 7.635802 1.410334 3.649046 2.501069 4.984962 0.000000 5.973628 9.469196 8.524569 3.598771 2.552786 8.393921 2.477283 3.576367 1.416409 4.941648 2.907462 0.000000 2.302366 4.283047 4.555860 3.844993 3.189912 3.677594 4.866026 2.612209 4.522573 1.399236 6.259161 5.740650 0.000000 1.404200 2.317360 2.345779 4.189846 4.719599 1.430233 5.539294 3.584806 5.769095 2.241111 6.752388 7.153232 2.264499 0.000000 2.302853 2.924922 3.687468 4.696190 4.527091 2.573036 5.904430 3.704553 5.788025 2.276796 7.240846 7.074598 1.430943 1.392872 0.000000 6.567880 10.142795 8.677841 3.763853 4.202649 8.914917 2.398760 4.575445 2.813926 5.995159 1.409794 2.474511 7.151599 7.936477 8.271731 0.000000 6.825925 10.398376 9.203167 4.159022 3.771980 9.245334 2.794216 4.549130 2.417322 5.979230 2.481073 1.406880 6.936046 8.108779 8.202203 1.429443 0.000000 2.557508 5.953730 4.340714 1.019948 3.264017 4.676869 2.177928 2.156161 3.252679 2.779380 2.989440 4.556306 4.176445 3.950465 4.741816 4.337524 4.964306 0.000000 5.529661 8.924092 7.140753 2.945073 4.540790 7.635023 2.199111 4.239342 3.501907 5.431854 1.094399 4.001814 6.784981 6.930938 7.607435 2.186679 3.475388 2.989399 0.000000 3.344863 5.193000 5.636417 4.395516 3.130699 4.712297 5.184390 3.023222 4.535825 2.208868 6.594231 5.571999 1.086947 3.323278 2.268083 7.306865 6.877344 4.914267 7.257900 0.000000 6.526196 9.893257 9.169728 4.434373 2.864673 8.903240 3.471505 4.112067 2.182152 5.343074 4.001110 1.093675 5.906541 7.584181 7.307832 3.475094 2.192217 5.434166 5.095477 5.535816 0.000000 3.344861 2.830211 4.230896 5.778474 5.457180 2.972034 6.966058 4.743126 6.770068 3.335232 8.314703 8.009034 2.268961 2.206652 1.086776 9.318359 9.187225 5.822707 8.693879 2.770847 8.154729 0.000000 7.507432 11.054468 9.468725 4.705068 5.297510 9.802103 3.397996 5.622733 3.908858 7.025742 2.166470 3.452481 8.216178 8.894911 9.301114 1.095321 2.181898 5.149939 2.510274 8.396846 4.364906 10.358279 0.000000 7.898382 11.460872 10.296694 5.252744 4.699208 10.321702 3.888764 5.585542 3.415413 7.002252 3.457103 2.168072 7.887987 9.161830 9.193509 2.180749 1.095001 6.056177 4.359860 7.739470 2.527414 10.152494 2.489639 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6125374 0.2033633 0.1805886</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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6786 NPrTT= 35889 LenC2= 5853 LenP2D= 19781.</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= 184 RedAO= T EigKep= 6.99D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24.</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">-811.778754839450</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.817169883811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038415044361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.448207933986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.368961949825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.668531971825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.220324037840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.939454587268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270922615442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.124169894448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184715307180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.162107599600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037937705152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.166949868591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004842268992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.169188425356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002238556765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.172511422446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003322997090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173536984757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001025562311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173682399966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145415209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173704353789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021953823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173706652673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002298885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173711616415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004963741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173711304485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000311930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173711860627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000556142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173711879913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173711904466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173711912158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173711912931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173711913052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.173711913059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-812.173711913</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.099315348827e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.075886934998e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.364052427988e+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=148136804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122374 IEndB=      122374 NGot=   939524096 MDV=   794553013</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553013 LenY=   794518716</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=  17020 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">-1.97610016e+00 3.51723683e-01 1.83037503e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019350001 -0.036834599 0.000016761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032801879 0.033969215 -0.000067677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022320241 -0.038754583 0.000031254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010983479 -0.035064332 -0.000000886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006714463 0.043053625 -0.000033304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012165145 -0.010537201 0.000057560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004883042 -0.028348787 0.000038838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020154374 -0.014908620 0.000063991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026314691 0.027843574 -0.000036219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012560081 0.022450246 -0.000030449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002162704 -0.008123999 -0.000006983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007416225 0.008232287 -0.000015542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007055330 0.018834384 0.000021803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011552687 0.007308157 -0.000027620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012445175 0.015948070 -0.000035491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000616435 -0.019809962 0.000026614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003208270 0.019666914 -0.000017582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005473121 -0.005028507 0.000002091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000601511 -0.007247681 0.000005350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003589719 0.001681053 0.000006649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755787 0.006196040 -0.000001796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004021456 0.001362700 0.000006912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004004390 -0.003889438 -0.000002442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004869685 0.002001443 -0.000001834</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043053625</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014566995</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">-812.193109492818</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193521310811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411817993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193522063823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000753012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193518546319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003517504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193521730479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003184160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193526567334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004836855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193559216245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032648911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193559367061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193559213515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000153545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193559365102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193559380421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193559381135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193559381300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193559381328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-812.193559381</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.086173203516e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.037706804805e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.345896888004e+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=148136804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122374 IEndB=      122374 NGot=   939524096 MDV=   794553013</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553013 LenY=   794518716</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=  17020 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="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-18.880892 -18.802555 -18.800900 -14.220503 -14.079581 -14.019004 -10.034151 -10.017908 -10.006520 -9.972138 -9.963011 -9.953195 -9.952719 -9.933030 -9.928285 -9.924862 -9.922951 -1.114878 -1.070919 -0.964809 -0.955187 -0.835444 -0.796282 -0.787652 -0.773548 -0.715360 -0.696157 -0.662230 -0.607591 -0.592833 -0.579108 -0.561133 -0.537785 -0.522515 -0.500497 -0.485628 -0.484159 -0.462555 -0.445792 -0.440606 -0.422877 -0.416705 -0.411730 -0.411599 -0.409484 -0.398831 -0.375500 -0.344277 -0.334563 -0.329942 -0.302674 -0.296459 -0.270197 -0.266766 -0.260576 -0.247882 -0.241832 -0.226840 -0.218504 -0.148105 -0.093720 -0.047057 -0.036058 -0.016652 0.018378 0.032302 0.052110 0.069390 0.079491 0.087006 0.092969 0.105763 0.107945 0.112484 0.119499 0.131358 0.137342 0.161231 0.169794 0.173627 0.189405 0.203084 0.203690 0.212764 0.221778 0.231987 0.247429 0.255045 0.259439 0.274765 0.281384 0.283920 0.288471 0.307754 0.313418 0.315622 0.315858 0.329101 0.335328 0.341006 0.352546 0.363041 0.366320 0.372719 0.381551 0.381659 0.383160 0.392408 0.394231 0.405147 0.418038 0.433559 0.455145 0.458596 0.458999 0.469286 0.483796 0.525620 0.543094 0.546848 0.552766 0.562486 0.571164 0.581555 0.594915 0.602567 0.612201 0.619725 0.625635 0.643861 0.647951 0.669897 0.682564 0.701527 0.717842 0.719981 0.758828 0.760825 0.778019 0.807755 0.851826 0.853575 0.883843 0.892418 0.904435 0.914113 0.934976 0.953688 0.971542 0.985743 1.010977 1.041101 1.086789 1.118491 1.137940 1.147281 1.176854 1.183693 1.261822 1.319218 1.352328 1.431906 1.447099 1.499011 1.562313 1.720134 1.730383 22.251793 22.363630 22.397104 22.508086 22.525766 22.552411 22.613295 22.624415 22.649406 22.691792 22.748641 31.329520 31.469049 31.546844 41.447287 41.477084 41.544863</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">29.115363 29.117079 29.117261 22.046928 22.044203 22.046631 15.954913 15.954235 15.953849 15.953908 15.954826 15.954267 15.953076 15.955307 15.956539 15.954793 15.956411 2.447350 2.516654 1.804714 2.801094 2.082327 1.655512 1.911031 1.833422 1.834754 1.671400 1.947764 1.651058 1.570989 1.924021 1.734648 1.640667 1.582021 1.983608 1.595297 1.920779 1.654607 2.394096 1.465159 1.441544 1.459634 1.449626 1.553669 1.318285 1.609006 2.284394 1.450697 1.404269 1.119205 1.519281 1.513708 1.464677 2.334897 2.417025 1.919171 2.567741 1.390365 1.478906 2.376045 1.907602 1.646090 1.634532 1.957487 2.483286 1.995342 2.022762 2.507156 2.266989 2.002029 1.864387 1.364619 1.567478 1.549780 1.249102 1.382750 1.529303 1.602323 2.069860 1.611919 1.609536 2.386521 1.778462 1.328387 2.076891 1.231263 1.639152 1.273405 1.630912 2.030502 2.034388 1.320654 1.527041 1.380015 2.014994 2.136490 1.344351 1.362022 2.018893 1.990164 1.954661 1.816838 1.479534 1.760000 1.530421 2.345528 1.788191 2.051088 1.522600 2.391351 2.277057 2.248964 2.846285 2.264754 1.618009 1.600333 2.788892 2.420967 2.159668 2.008658 2.317587 1.962612 2.527036 2.387798 2.140670 3.085357 2.159486 2.089597 2.350267 2.313680 2.541907 2.331198 2.827070 2.313698 2.319234 2.446580 2.466666 2.542415 2.465651 2.878640 2.623492 2.552781 2.723163 2.843240 2.923913 2.664984 2.827069 2.883508 2.847530 2.689653 2.875132 2.828574 2.844364 2.636501 2.836789 2.553476 3.149677 2.606978 2.757802 3.559171 3.166042 3.518060 3.346923 4.118991 4.925858 5.437876 5.358930 57.408240 57.404036 57.411958 57.408188 57.407335 57.404407 57.393747 57.393738 57.395413 57.387676 57.381211 80.066845 80.071305 80.068322 105.851759 105.842548 105.839124</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.086173203516D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1006.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T00:35:54.000+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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O N N N C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.199380 -0.210580 -0.209327 -0.424593 -0.001415 0.060471 0.276844 0.037481 0.025405 0.297040 -0.374310 -0.342415 -0.333274 0.255249 -0.333862 -0.208834 -0.229327 0.338263 0.246391 0.301104 0.257262 0.296208 0.237322 0.238278</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="54">-14.01900 -10.03415 -10.01791 -10.00652 -9.97214 -9.96301 -9.95320 -9.95272 -9.93303 -9.92829 -9.92486 -9.92295 -1.11488 -1.07092 -0.96481 -0.95519 -0.83544 -0.79628 -0.78765 -0.77355 -0.71536 -0.69616 -0.66223 -0.60759 -0.59283 -0.57911 -0.56113 -0.53778 -0.52252 -0.50050 -0.48563 -0.48416 -0.46256 -0.44579 -0.44061 -0.42288 -0.41671 -0.41173 -0.41160 -0.40948 -0.39883 -0.37550 -0.34428 -0.33456 -0.32994 -0.30267 -0.29646 -0.27020 -0.26677 -0.26058 -0.24788 -0.24183 -0.22684 -0.21850</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.14810 -0.09372 -0.04706 -0.03606 -0.01665 0.01838 0.03230 0.05211 0.06939 0.07949 0.08701 0.09297 0.10576 0.10794 0.11248 0.11950 0.13136 0.13734 0.16123 0.16979 0.17363 0.18940 0.20308 0.20369 0.21276 0.22178 0.23199 0.24743 0.25504 0.25944 0.27476 0.28138 0.28392 0.28847 0.30775 0.31342 0.31562 0.31586 0.32910 0.33533 0.34101 0.35255 0.36304 0.36632 0.37272 0.38155 0.38166 0.38316 0.39241 0.39423 0.40515 0.41804 0.43356 0.45514 0.45860 0.45900 0.46929 0.48380 0.52562 0.54309 0.54685 0.55277 0.56249 0.57116 0.58156 0.59491 0.60257 0.61220 0.61972 0.62563 0.64386 0.64795 0.66990 0.68256 0.70153 0.71784 0.71998 0.75883 0.76082 0.77802 0.80775 0.85183 0.85358 0.88384 0.89242 0.90444 0.91411 0.93498 0.95369 0.97154 0.98574 1.01098 1.04110 1.08679 1.11849 1.13794 1.14728 1.17685 1.18369 1.26182 1.31922 1.35233 1.43191 1.44710 1.49901 1.56231 1.72013 1.73038 22.25179 22.36363 22.39710 22.50809 22.52577 22.55241 22.61330 22.62441 22.64941 22.69179 22.74864 31.32952 31.46905 31.54684 41.44729 41.47708 41.54486</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="184">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="184">-18.88089 -18.80255 -18.80090 -14.22050 -14.07958 -14.01900 -10.03415 -10.01791 -10.00652 -9.97214 -9.96301 -9.95320 -9.95272 -9.93303 -9.92829 -9.92486 -9.92295 -1.11488 -1.07092 -0.96481 -0.95519 -0.83544 -0.79628 -0.78765 -0.77355 -0.71536 -0.69616 -0.66223 -0.60759 -0.59283 -0.57911 -0.56113 -0.53778 -0.52252 -0.50050 -0.48563 -0.48416 -0.46256 -0.44579 -0.44061 -0.42288 -0.41671 -0.41173 -0.41160 -0.40948 -0.39883 -0.37550 -0.34428 -0.33456 -0.32994 -0.30267 -0.29646 -0.27020 -0.26677 -0.26058 -0.24788 -0.24183 -0.22684 -0.21850 -0.14810 -0.09372 -0.04706 -0.03606 -0.01665 0.01838 0.03230 0.05211 0.06939 0.07949 0.08701 0.09297 0.10576 0.10794 0.11248 0.11950 0.13136 0.13734 0.16123 0.16979 0.17363 0.18940 0.20308 0.20369 0.21276 0.22178 0.23199 0.24743 0.25504 0.25944 0.27476 0.28138 0.28392 0.28847 0.30775 0.31342 0.31562 0.31586 0.32910 0.33533 0.34101 0.35255 0.36304 0.36632 0.37272 0.38155 0.38166 0.38316 0.39241 0.39423 0.40515 0.41804 0.43356 0.45514 0.45860 0.45900 0.46929 0.48380 0.52562 0.54309 0.54685 0.55277 0.56249 0.57116 0.58156 0.59491 0.60257 0.61220 0.61972 0.62563 0.64386 0.64795 0.66990 0.68256 0.70153 0.71784 0.71998 0.75883 0.76082 0.77802 0.80775 0.85183 0.85358 0.88384 0.89242 0.90444 0.91411 0.93498 0.95369 0.97154 0.98574 1.01098 1.04110 1.08679 1.11849 1.13794 1.14728 1.17685 1.18369 1.26182 1.31922 1.35233 1.43191 1.44710 1.49901 1.56231 1.72013 1.73038 22.25179 22.36363 22.39710 22.50809 22.52577 22.55241 22.61330 22.62441 22.64941 22.69179 22.74864 31.32952 31.46905 31.54684 41.44729 41.47708 41.54486</array>
                        <matrix cols="184"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.13239 0.85924 0.95840 0.89606 0.99941 1.18515 1.23470 0.19912 0.33407 0.44794 1.13279 0.85881 0.99220 0.93591 0.93697 1.27944 1.06140 0.22582 0.41133 0.38019 1.13279 0.85879 0.99328 0.93473 1.34700 0.88153 1.04870 0.44084 0.19492 0.37542 1.15913 0.83109 0.82825 0.74075 0.98408 0.99236 1.14627 0.13428 0.17544 0.45454 1.15983 0.83022 0.89059 0.77500 0.89719 1.12429 0.87743 -0.08824 0.28267 0.29029 1.15960 0.83056 0.88986 0.62986 0.97471 0.96648 0.98981 0.10211 0.09336 0.31245 1.17434 0.81397 0.76351 0.30402 0.82138 0.94789 0.82308 -0.08768 -0.06551 0.20457 1.17432 0.81404 0.77200 0.29444 0.91813 0.81414 0.85347 -0.08209 0.18437 0.20765 1.17435 0.81394 0.76359 0.40135 0.90679 0.87082 0.82033 -0.09919 0.09178 0.22716 1.17443 0.81382 0.77625 0.38910 0.88087 0.80501 0.85043 -0.10013 -0.12497 0.20906 1.17433 0.81415 0.74650 0.54124 0.90387 0.93449 0.79340 0.03345 0.16686 0.24925 1.17438 0.81407 0.75292 0.55874 0.90595 0.95281 0.75582 0.03423 0.15749 0.23018 1.17433 0.81415 0.75349 0.54251 0.88791 0.95316 0.79273 0.03355 0.15295 0.23004 1.17433 0.81411 0.77734 0.24804 0.71808 0.89035 0.93170 -0.04305 0.01588 0.20376 1.17438 0.81416 0.75929 0.51325 0.95029 0.90303 0.76577 0.11646 0.09084 0.22238 1.17443 0.81416 0.75711 0.52980 0.92294 0.92152 0.75067 0.05472 0.03389 0.24513 1.17441 0.81417 0.75468 0.52711 0.93897 0.90295 0.76266 0.13793 -0.03763 0.25165 0.48209 0.17294 0.51311 0.24315 0.50501 0.20105 0.51212 0.23154 0.50390 0.20051 0.51488 0.25377 0.51489 0.25211</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O N N N C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.246475 -0.214873 -0.207994 -0.446178 -0.039265 0.051216 0.300435 0.049540 0.029088 0.326129 -0.357548 -0.336577 -0.334804 0.269473 -0.309846 -0.204362 -0.226898 0.344975 0.243748 0.293940 0.256343 0.295588 0.231348 0.232996</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.88600098e+00 3.72499226e-01 -1.65446460e-04</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">-4.7937 0.9468 -0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8863</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.4456 -91.2936 -99.5284</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.5080 -0.0047 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.3564 8.7956 0.5608 18.5080 -0.0047 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-223.7987 5.5509 -0.0098 -16.5299 52.9274 -0.0363 23.3650 -3.4526 -0.0093 0.0144</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6659.1523 -829.7386 -100.8156 238.5410 -0.3419 103.3437 0.0792 -0.2522 0.0930 -1143.3787 -1111.2733 -178.7081 0.0296 -0.1170 -23.7045</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">-812.1935594</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.434E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.817E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.956248,6.5392799,0.4169681,13.7602602,-0.0034795,-0.0000751</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H7N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.886001 0.3724992 -0.0001654</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="1.8343971"
                        y3="-0.38907529"
                        z3="0.00026328">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000840852 0.000302510 0.000005234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000212818 -0.000143494 0.000016073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000069075 0.000088275 0.000015789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000034053 -0.000082448 0.000003440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000075470 -0.000452878 0.000001298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000192327 0.000005011 -0.000047590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010153 0.000134325 -0.000003532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000107005 0.000516698 -0.000005529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000036112 0.000046993 0.000002336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000092950 -0.000085843 0.000005509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000078246 -0.000105704 -0.000000824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004859 0.000061327 0.000000926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000326972 -0.000073705 -0.000011022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000716745 -0.000317384 0.000005705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000349722 0.000028002 0.000010760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000022297 0.000026415 -0.000000415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000040208 -0.000062622 -0.000000223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000041330 -0.000020944 0.000001218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000024122 -0.000009077 0.000000152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000141664 0.000056017 -0.000000367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000057566 -0.000013989 -0.000000265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000074722 0.000089763 0.000001084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007068 -0.000038255 0.000000329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004901 0.000051007 -0.000000086</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.41983844"
                        y3="-0.29665333"
                        z3="0.00054158"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.95403012"
                        y3="-2.07551724"
                        z3="0.00085002"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.93626274"
                        y3="-0.83921604"
                        z3="0.00012269"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.40015574"
                        y3="1.4099033"
                        z3="-0.00040638"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.22442829"
                        y3="-0.80892994"
                        z3="0.00072235"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.33028226"
                        y3="-0.73952649"
                        z3="0.00001897"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.42717247"
                        y3="0.46834116"
                        z3="-0.00010523"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.60128196"
                        y3="0.67897291"
                        z3="-0.00033738"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.98596297"
                        y3="0.73954185"
                        z3="-0.0000448"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.3586533"
                        y3="-1.70466579"
                        z3="0.00018019"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.93908335"
                        y3="1.14427021"
                        z3="-0.00053967"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.75003336"
                        y3="1.91174422"
                        z3="-0.00017361"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.14114573"
                        y3="0.1249138"
                        z3="0.0003072"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.12565212"
                        y3="1.51769984"
                        z3="-0.0000324"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.68117413"
                        y3="-1.21634512"
                        z3="-0.00002214"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.96741642"
                        y3="0.1841446"
                        z3="-0.00037564"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.3692656"
                        y3="-1.68704183"
                        z3="0.00033111"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.15194946"
                        y3="-2.77936745"
                        z3="0.00044404"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.34257999"
                        y3="2.91943266"
                        z3="-0.00040916"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.14857797"
                        y3="2.21769335"
                        z3="-0.00080135"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.00591037"
                        y3="2.15506025"
                        z3="-0.00010293"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.51355024"
                        y3="-1.928299"
                        z3="0.00008838"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.01255286"
                        y3="0.51081938"
                        z3="-0.00051911"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1359999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H7N3O3/c15-14(16)10-6-5-9(17-10)11-12-7-3-1-2-4-8(7)13-11/h1-6,12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,15,7,9,10,14,8,4,5,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s5s7;s1s8;s7;s9;s10;s1s6;s13s14;s11;s12s16;s4;s11;s13;s12;s15;s16;s17;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145720</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H7N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.8344"
                        y3="-0.38908"
                        z3="0.00026"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.41984"
                        y3="-0.29665"
                        z3="0.00054"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.95403"
                        y3="-2.07552"
                        z3="0.00085"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.93626"
                        y3="-0.83922"
                        z3="0.00012"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.40016"
                        y3="1.4099"
                        z3="-0.00041"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.22443"
                        y3="-0.80893"
                        z3="0.00072"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.33028"
                        y3="-0.73953"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.42717"
                        y3="0.46834"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.60128"
                        y3="0.67897"
                        z3="-0.00034"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.98596"
                        y3="0.73954"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.35865"
                        y3="-1.70467"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.93908"
                        y3="1.14427"
                        z3="-0.00054"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.75003"
                        y3="1.91174"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.14115"
                        y3="0.12491"
                        z3="0.00031"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.12565"
                        y3="1.5177"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.68117"
                        y3="-1.21635"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.96742"
                        y3="0.18415"
                        z3="-0.00038"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.36927"
                        y3="-1.68704"
                        z3="0.00033"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.15195"
                        y3="-2.77937"
                        z3="0.00044"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.34258"
                        y3="2.91943"
                        z3="-0.00041"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.14858"
                        y3="2.21769"
                        z3="-0.0008"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.00591"
                        y3="2.15506"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.51355"
                        y3="-1.9283"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.01255"
                        y3="0.51082"
                        z3="-0.00052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <formula concise="C 11 H 7 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1359999999999</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/C11H7N3O3/c15-14(16)10-6-5-9(17-10)11-12-7-3-1-2-4-8(7)13-11/h1-6,12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,15,7,9,10,14,8,4,5,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s5s7;s1s8;s7;s9;s10;s1s6;s13s14;s11;s12s16;s4;s11;s13;s12;s15;s16;s17;/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-11130.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=000145720-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145720</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="24">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000840 0.000181 0.005995 0.001590</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.350364e-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">1070.9991053870</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="1.834397"
                                 y3="-0.389075"
                                 z3="0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.419838"
                                 y3="-0.296653"
                                 z3="0.000542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.95403"
                                 y3="-2.075517"
                                 z3="0.00085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.936263"
                                 y3="-0.839216"
                                 z3="0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.400156"
                                 y3="1.409903"
                                 z3="-0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.224428"
                                 y3="-0.80893"
                                 z3="0.000722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.330282"
                                 y3="-0.739526"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.427172"
                                 y3="0.468341"
                                 z3="-0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.601282"
                                 y3="0.678973"
                                 z3="-0.000337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.985963"
                                 y3="0.739542"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.358653"
                                 y3="-1.704666"
                                 z3="0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.939083"
                                 y3="1.14427"
                                 z3="-0.00054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.750033"
                                 y3="1.911744"
                                 z3="-0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.141146"
                                 y3="0.124914"
                                 z3="0.000307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.125652"
                                 y3="1.5177"
                                 z3="-0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.681174"
                                 y3="-1.216345"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.967416"
                                 y3="0.184145"
                                 z3="-0.000376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.369266"
                                 y3="-1.687042"
                                 z3="0.000331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.151949"
                                 y3="-2.779367"
                                 z3="0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.34258"
                                 y3="2.919433"
                                 z3="-0.000409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.148578"
                                 y3="2.217693"
                                 z3="-0.000801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.00591"
                                 y3="2.15506"
                                 z3="-0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.51355"
                                 y3="-1.928299"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.012553"
                                 y3="0.510819"
                                 z3="-0.000519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 7 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7N3O3/c15-14(16)10-6-5-9(17-10)11-12-7-3-1-2-4-8(7)13-11/h1-6,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,15,7,9,10,14,8,4,5,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s5s7;s1s8;s7;s9;s10;s1s6;s13s14;s11;s12s16;s4;s11;s13;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.586632 0.000000 2.708677 2.304984 0.000000 2.806988 6.379216 5.044146 0.000000 3.701169 7.030267 6.388698 2.296461 0.000000 2.426629 1.300551 1.295128 5.160780 6.046418 0.000000 4.179398 7.762763 6.424753 1.397579 2.342046 6.555077 0.000000 2.418648 5.896842 5.066177 1.403167 1.353971 4.823775 2.254056 0.000000 4.562453 8.080236 7.110509 2.253261 1.406045 6.985998 1.444154 2.184289 0.000000 1.411955 4.553345 4.090719 2.487454 2.478497 3.589627 3.631132 1.438923 3.587756 0.000000 5.357103 8.890692 7.322081 2.572349 3.679164 7.635801 1.410334 3.649046 2.501069 4.984961 0.000000 5.973627 9.469195 8.524568 3.598770 2.552785 8.393921 2.477282 3.576367 1.416408 4.941648 2.907462 0.000000 2.302365 4.283046 4.555859 3.844992 3.189911 3.677594 4.866025 2.612209 4.522573 1.399236 6.259161 5.740650 0.000000 1.404200 2.317360 2.345779 4.189846 4.719600 1.430232 5.539294 3.584806 5.769095 2.241112 6.752388 7.153232 2.264499 0.000000 2.302853 2.924922 3.687468 4.696191 4.527092 2.573036 5.904429 3.704553 5.788025 2.276796 7.240846 7.074598 1.430943 1.392872 0.000000 6.567880 10.142794 8.677841 3.763852 4.202649 8.914916 2.398760 4.575445 2.813926 5.995159 1.409794 2.474511 7.151599 7.936477 8.271731 0.000000 6.825924 10.398376 9.203166 4.159022 3.771979 9.245334 2.794216 4.549130 2.417322 5.979230 2.481073 1.406879 6.936045 8.108778 8.202202 1.429443 0.000000 2.557508 5.953730 4.340714 1.019948 3.264016 4.676869 2.177928 2.156161 3.252679 2.779380 2.989439 4.556306 4.176445 3.950465 4.741816 4.337523 4.964305 0.000000 5.529660 8.924091 7.140752 2.945072 4.540789 7.635022 2.199111 4.239342 3.501907 5.431854 1.094399 4.001813 6.784980 6.930937 7.607434 2.186679 3.475388 2.989398 0.000000 3.344863 5.192999 5.636417 4.395517 3.130700 4.712297 5.184390 3.023222 4.535825 2.208869 6.594231 5.571999 1.086948 3.323278 2.268083 7.306865 6.877343 4.914268 7.257900 0.000000 6.526196 9.893256 9.169728 4.434373 2.864672 8.903240 3.471505 4.112067 2.182151 5.343074 4.001110 1.093675 5.906540 7.584181 7.307832 3.475094 2.192217 5.434166 5.095476 5.535816 0.000000 3.344860 2.830210 4.230895 5.778474 5.457180 2.972034 6.966058 4.743125 6.770068 3.335232 8.314702 8.009033 2.268961 2.206651 1.086776 9.318358 9.187224 5.822707 8.693878 2.770847 8.154729 0.000000 7.507432 11.054467 9.468725 4.705067 5.297509 9.802102 3.397996 5.622733 3.908858 7.025742 2.166470 3.452481 8.216177 8.894911 9.301114 1.095321 2.181899 5.149938 2.510274 8.396846 4.364905 10.358279 0.000000 7.898382 11.460872 10.296694 5.252744 4.699208 10.321701 3.888764 5.585543 3.415413 7.002253 3.457103 2.168072 7.887987 9.161830 9.193509 2.180749 1.095001 6.056177 4.359860 7.739470 2.527414 10.152494 2.489639 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H7N3O3</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="1.75816"
                                 y3="-0.348263"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.343049"
                                 y3="-0.236458"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.88688"
                                 y3="-2.02322"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.010026"
                                 y3="-0.813377"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.486072"
                                 y3="1.433202"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.150426"
                                 y3="-0.75519"
                                 z3="0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.404563"
                                 y3="-0.721225"
                                 z3="-0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.508011"
                                 y3="0.496914"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.683228"
                                 y3="0.695788"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.903637"
                                 y3="0.775751"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.427701"
                                 y3="-1.69191"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.023526"
                                 y3="1.153846"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.661358"
                                 y3="1.952067"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.062111"
                                 y3="0.172784"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.039087"
                                 y3="1.565466"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.752843"
                                 y3="-1.210747"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.046653"
                                 y3="0.188175"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.438453"
                                 y3="-1.658125"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.21519"
                                 y3="-2.765478"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.248463"
                                 y3="2.957538"
                                 z3="0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.238821"
                                 y3="2.226121"
                                 z3="-0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.915887"
                                 y3="2.207575"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.581358"
                                 y3="-1.927191"
                                 z3="0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.093541"
                                 y3="0.509194"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 7 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7N3O3/c15-14(16)10-6-5-9(17-10)11-12-7-3-1-2-4-8(7)13-11/h1-6,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,15,7,9,10,14,8,4,5,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s5s7;s1s8;s7;s9;s10;s1s6;s13s14;s11;s12s16;s4;s11;s13;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6125377 0.2033633 0.1805886</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= 6786 NPrTT= 35889 LenC2= 5853 LenP2D= 19781.</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= 184 RedAO= T EigKep= 6.99D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24.</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">-811.797052341653</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.819588754979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022536413326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.412373661494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.407215093485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.706550393784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.294176732290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.112680061435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.406129667651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.348340108315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.764339953121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.012769062135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.664428953821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.161394691017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148625628882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.180601238003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019206546985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.191786961276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011185723273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193392918391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001605957115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193497756243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104837852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193523703008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025946765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193530748452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007045444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193532971787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002223335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193562636168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029664381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193562430108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000206059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193562571388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193562735162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193562822630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193562825790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193562826125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193562826200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.193562826223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-812.193562826</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.086173068278e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.037706916571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.345896941530e+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=148137104.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122674 IEndB=      122674 NGot=   939524096 MDV=   794552713</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552713 LenY=   794518416</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=  17020 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523668 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=148021805.</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= 17020 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 9.83D-15 1.33D-09 XBig12= 2.21D+03 4.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 9.83D-15 1.33D-09 XBig12= 7.80D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 9.83D-15 1.33D-09 XBig12= 3.01D+00 1.89D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 9.83D-15 1.33D-09 XBig12= 3.04D-03 7.60D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.83D-15 1.33D-09 XBig12= 9.11D-07 1.09D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 9.83D-15 1.33D-09 XBig12= 1.17D-10 1.86D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.83D-15 1.33D-09 XBig12= 2.16D-14 1.97D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 377 with 75 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 197.65 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">377.767 2.823 158.342 -0.001 0.000 56.852</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">861.030 -18.405 417.141 -0.004 0.002 84.242</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">PT1176.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T13:56:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.88089 -18.80255 -18.80090 -14.22050 -14.07958 -14.01900 -10.03415 -10.01791 -10.00652 -9.97214 -9.96301 -9.95319 -9.95272 -9.93303 -9.92829 -9.92486 -9.92295 -1.11488 -1.07092 -0.96481 -0.95519 -0.83544 -0.79628 -0.78765 -0.77355 -0.71536 -0.69616 -0.66223 -0.60759 -0.59283 -0.57911 -0.56113 -0.53779 -0.52252 -0.50050 -0.48563 -0.48416 -0.46256 -0.44579 -0.44061 -0.42288 -0.41671 -0.41173 -0.41160 -0.40948 -0.39883 -0.37550 -0.34428 -0.33456 -0.32994 -0.30267 -0.29646 -0.27020 -0.26677 -0.26058 -0.24788 -0.24183 -0.22684 -0.21850</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.14810 -0.09372 -0.04706 -0.03606 -0.01665 0.01838 0.03230 0.05211 0.06939 0.07949 0.08700 0.09297 0.10576 0.10794 0.11248 0.11950 0.13136 0.13734 0.16123 0.16979 0.17363 0.18941 0.20308 0.20369 0.21276 0.22178 0.23199 0.24743 0.25504 0.25944 0.27476 0.28138 0.28392 0.28847 0.30776 0.31342 0.31562 0.31586 0.32910 0.33533 0.34100 0.35255 0.36304 0.36632 0.37272 0.38155 0.38166 0.38316 0.39240 0.39423 0.40514 0.41804 0.43356 0.45514 0.45860 0.45900 0.46929 0.48380 0.52562 0.54309 0.54685 0.55277 0.56249 0.57116 0.58156 0.59492 0.60257 0.61220 0.61972 0.62564 0.64386 0.64795 0.66990 0.68256 0.70153 0.71784 0.71998 0.75883 0.76082 0.77802 0.80776 0.85183 0.85357 0.88384 0.89242 0.90444 0.91411 0.93498 0.95369 0.97154 0.98574 1.01097 1.04110 1.08679 1.11849 1.13794 1.14728 1.17685 1.18369 1.26182 1.31922 1.35233 1.43191 1.44710 1.49901 1.56232 1.72013 1.73039 22.25179 22.36363 22.39710 22.50809 22.52577 22.55241 22.61329 22.62441 22.64941 22.69179 22.74864 31.32952 31.46905 31.54684 41.44729 41.47708 41.54486</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O N N N C C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.246475 -0.214872 -0.207992 -0.446178 -0.039265 0.051214 0.300440 0.049532 0.029074 0.326140 -0.357546 -0.336567 -0.334803 0.269467 -0.309850 -0.204364 -0.226899 0.344975 0.243750 0.293937 0.256341 0.295592 0.231350 0.232997</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.246475 -0.214872 -0.207992 -0.101203 -0.039265 0.051214 0.300440 0.049532 0.029074 0.326140 -0.113796 -0.080225 -0.040866 0.269467 -0.014257 0.026985 0.006098</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.88798407e+00 3.62299042e-01 7.80823417e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.77766609e+02 2.82312345e+00 1.58341898e+02 -1.29959287e-03 4.33387422e-04 5.68522373e+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">-3.7607 -3.1442 -0.0009 -0.0002 0.0003 2.4868 47.1978 55.0552 59.2645</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">47.1792 55.0541 59.2638 90.2071 149.4517 185.3326 229.8804 254.2823 267.7192 341.2820 345.1377 438.3646 439.3275 486.7831 556.2411 560.3053 572.0776 584.7811 613.5059 628.3589 654.4573 674.9266 706.8479 732.0623 759.4515 770.5247 783.9261 824.9004 861.2393 876.1753 884.3757 910.9288 915.4654 941.5949 944.9501 984.1172 1004.3565 1018.6765 1086.4603 1116.6705 1130.9898 1160.7416 1189.7659 1222.2393 1234.2694 1259.4316 1271.8805 1295.7165 1330.8924 1342.8866 1372.6747 1412.1659 1424.6376 1451.2025 1482.7567 1519.3397 1581.3468 1623.1642 1636.7643 3137.8133 3150.9113 3164.7284 3177.3456 3243.7003 3260.8092 3586.5893</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">6.1290 8.1300 7.7344 6.5923 8.5233 8.3523 6.1881 4.6634 9.7511 5.6382 5.7317 8.2338 3.0951 8.0869 5.8137 5.6139 3.5709 8.5709 6.4814 5.1790 1.1574 8.8385 5.9641 12.8931 1.4530 3.1500 5.2451 1.3252 1.4976 8.6143 5.6390 1.3776 8.2655 7.1340 1.3755 1.3150 2.0907 1.2849 3.5385 1.6184 5.8930 1.1687 2.0744 2.8038 1.9349 3.2982 3.4265 4.0207 2.6737 8.4893 4.4629 2.7994 4.3886 4.8524 3.2391 6.5659 6.3082 8.5404 7.9143 1.0859 1.0904 1.0963 1.0994 1.0951 1.1047 1.0819</array>
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               <property dictRef="cc:thermochemistry">
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                            dictRef="cc:rottemp"
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               </property>
               <property>
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                        <array dataType="xsd:double" id="a1.30" size="3">0.000018776 0.000130176 -0.000003379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000112738 0.000513424 -0.000005585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000034057 0.000056543 0.000002296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000085352 -0.000086290 0.000005500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000080517 -0.000099645 -0.000000718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000992 0.000057071 0.000000976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000329175 -0.000070567 -0.000010797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000711205 -0.000321061 0.000005647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000342600 0.000030763 0.000010653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000029620 0.000020579 -0.000000524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000035891 -0.000068498 -0.000000204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000042203 -0.000019256 0.000001141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000024754 -0.000010499 0.000000154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000141678 0.000055265 -0.000000388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000058196 -0.000013369 -0.000000286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000074922 0.000091798 0.000001112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000007734 -0.000037135 0.000000373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000005297 0.000052479 -0.000000151</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.419838"
                        y3="-0.296653"
                        z3="0.000542"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.95403"
                        y3="-2.075517"
                        z3="0.00085"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.936263"
                        y3="-0.839216"
                        z3="0.000123"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.400156"
                        y3="1.409903"
                        z3="-0.000406"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.224428"
                        y3="-0.80893"
                        z3="0.000722"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.330282"
                        y3="-0.739526"
                        z3="0.000019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.427172"
                        y3="0.468341"
                        z3="-0.000105"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.601282"
                        y3="0.678973"
                        z3="-0.000337"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.985963"
                        y3="0.739542"
                        z3="-0.000045"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.358653"
                        y3="-1.704666"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.939083"
                        y3="1.14427"
                        z3="-0.00054"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.750033"
                        y3="1.911744"
                        z3="-0.000174"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.141146"
                        y3="0.124914"
                        z3="0.000307"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.125652"
                        y3="1.5177"
                        z3="-0.000032"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.681174"
                        y3="-1.216345"
                        z3="-0.000022"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.967416"
                        y3="0.184145"
                        z3="-0.000376"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.369266"
                        y3="-1.687042"
                        z3="0.000331"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.151949"
                        y3="-2.779367"
                        z3="0.000444"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.34258"
                        y3="2.919433"
                        z3="-0.000409"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.148578"
                        y3="2.217693"
                        z3="-0.000801"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.00591"
                        y3="2.15506"
                        z3="-0.000103"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.51355"
                        y3="-1.928299"
                        z3="0.000088"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.012553"
                        y3="0.510819"
                        z3="-0.000519"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1359999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H7N3O3/c15-14(16)10-6-5-9(17-10)11-12-7-3-1-2-4-8(7)13-11/h1-6,12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,15,7,9,10,14,8,4,5,6,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:24OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4;s4s5;s5s7;s1s8;s7;s9;s10;s1s6;s13s14;s11;s12s16;s4;s11;s13;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
