<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148075</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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="4.9564"
                        y3="-0.0718"
                        z3="0.2066"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.0014"
                        y3="-2.6686"
                        z3="0.1440"/>
                  <atom elementType="O" id="a3" x3="3.3300" y3="2.1402" z3="0.1059"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.5925"
                        y3="-1.3365"
                        z3="0.0366"/>
                  <atom elementType="N" id="a5" x3="0.6642" y3="2.1008" z3="0.0283"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.1717"
                        y3="0.6602"
                        z3="-0.1175"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6713"
                        y3="-0.3137"
                        z3="0.0415"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3947"
                        y3="0.8808"
                        z3="-0.0071"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7247"
                        y3="-0.3276"
                        z3="0.0844"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7837"
                        y3="0.5435"
                        z3="-0.0420"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8749"
                        y3="-0.8463"
                        z3="-0.0138"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3249"
                        y3="0.9220"
                        z3="0.0745"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6887"
                        y3="2.0900"
                        z3="-0.0123"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5199"
                        y3="-1.5599"
                        z3="0.1360"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7916"
                        y3="1.0397"
                        z3="0.1160"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9700"
                        y3="1.2849"
                        z3="-0.0949"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.0939"
                        y3="-1.5176"
                        z3="-0.0359"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5844"
                        y3="-0.2140"
                        z3="0.1678"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.9908"
                        y3="-1.4110"
                        z3="0.1767"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.2050"
                        y3="-0.6914"
                        z3="-0.0882"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.5580"
                        y3="-0.7035"
                        z3="-0.9066"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.3564"
                        y3="-2.3187"
                        z3="0.0659"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.1735"
                        y3="3.0585"
                        z3="-0.0485"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.9926"
                        y3="2.3680"
                        z3="-0.1199"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.1695"
                        y3="-2.5969"
                        z3="-0.0139"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5628"
                        y3="-2.3314"
                        z3="0.2308"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.2026"
                        y3="-1.1204"
                        z3="-0.1089"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.6016"
                        y3="-0.3764"
                        z3="-0.9541"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.0783"
                        y3="-0.4150"
                        z3="-1.8494"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.5632"
                        y3="-1.7929"
                        z3="-0.7971"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
               </bondArray>
               <formula concise="C 15 H 9 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.17879999999985</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/C15H9N3O3/c1-21-11-4-10(19)12-13-8(6-17-14(12)15(11)20)7-5-16-3-2-9(7)18-13/h2-6,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,19,16,13,10,8,11,14,18,9,7,12,15,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1,20.1/rA:30OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s4s10;s5s9;s5s8;s2s9;s3s12;s6s10;s11;s1s15;s14s18;s6s17;s1;s4;s13;s16;s17;s19;s20;s21;s21;s21;/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-9953.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=000148075.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000148075</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 17 17 18 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">18 21 14 15 7 11 22 12 13 16 20 8 9 10 13 12 14 11 16 17 15 23 19 18 24 20 25 19 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3799 1.4143 1.224 1.2252 1.3765 1.3738 1.0106 1.3521 1.3536 1.3546 1.3523 1.3973 1.3967 1.4298 1.4002 1.3863 1.4675 1.3931 1.3999 1.3918 1.472 1.0837 1.479 1.4842 1.0836 1.3856 1.0822 1.3361 1.085 1.0861 1.0947 1.0965 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">18 7 7 11 12 16 4 4 8 7 7 10 7 7 12 8 8 11 4 4 10 5 5 9 5 5 8 2 2 9 3 3 12 6 6 10 11 11 20 1 1 15 14 14 18 6 6 17 1 1 1 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">21 11 22 22 13 20 8 9 9 10 13 13 12 14 14 11 16 16 10 17 17 9 15 15 8 23 23 9 19 19 12 18 18 10 24 24 20 25 25 15 19 19 18 26 26 17 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">110.78 111.0818 124.4515 124.4667 118.8471 118.8434 106.7743 131.4219 121.8038 107.5848 118.5111 133.9041 115.0579 123.4375 121.5046 107.365 134.3638 118.2711 107.194 130.2441 122.5619 125.067 114.7168 120.2162 120.7132 116.1693 123.1175 122.0947 120.8185 117.0867 120.6273 121.6193 117.7533 120.5415 116.2361 123.2224 114.5403 122.8139 122.6458 116.4249 122.2666 121.3085 122.1307 116.1213 121.7407 125.2417 114.6436 120.1147 107.8311 111.912 111.5748 107.5266 107.2845 110.4794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">21 21 18 18 18 11 11 22 22 7 7 22 22 13 13 12 12 20 20 16 16 4 4 9 9 4 4 8 8 7 7 13 13 7 7 10 10 7 7 14 14 7 7 12 12 8 8 16 16 8 8 11 11 4 4 10 10 5 5 9 9 2 2 9 9 3 3 12 12 11 11 25 25 1 1 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 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 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">18 18 21 21 21 7 7 7 7 11 11 11 11 12 12 13 13 16 16 20 20 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">15 19 28 29 30 8 9 8 9 10 17 10 17 9 15 8 23 10 24 17 27 10 13 10 13 12 14 12 14 11 16 11 16 5 23 5 23 5 15 5 15 2 19 2 19 4 17 4 17 6 24 6 24 20 25 20 25 3 18 3 18 18 26 18 26 1 19 1 19 6 27 6 27 14 26 14 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-120.0398 59.9964 167.4604 49.4024 -74.9707 0.0313 -179.9928 -179.9884 -0.0125 -0.0281 179.9954 179.9917 0.0151 -0.0094 179.9934 -0.02 179.9996 -0.0061 179.9989 -0.0041 179.9959 -0.0218 179.9733 179.9994 -0.0054 -179.9938 0.0286 -0.0209 -179.9986 0.0053 -179.9866 -179.9888 0.0193 0.0269 -179.9941 -179.9795 -0.0005 0.0293 -179.9736 -179.9925 0.0045 0.0429 179.962 -179.9334 -0.0143 0.0134 179.9921 -179.9932 -0.0144 -179.9938 0.0008 0.015 -179.9904 179.9783 -0.0112 0.0049 -179.9845 -0.0937 -179.998 179.9089 0.0047 179.9357 -1.033 0.0155 179.0468 0.129 -179.9069 -179.9678 -0.0036 0.0047 -179.9953 179.9942 -0.0058 179.9553 0.978 -0.0067 -178.984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 10440 NPrTT= 55083 LenC2= 8979 LenP2D= 29731.</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= 228 RedAO= T EigKep= 1.84D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 12 out of a maximum of 174</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="84">0.00369 0.01133 0.01380 0.01714 0.01871 0.01906 0.01931 0.01971 0.01993 0.02007 0.02022 0.02079 0.02083 0.02120 0.02137 0.02153 0.02192 0.02207 0.02232 0.02235 0.02288 0.02296 0.02348 0.04246 0.04501 0.10211 0.10865 0.13016 0.15702 0.15982 0.16000 0.16002 0.16005 0.16039 0.16273 0.17779 0.22221 0.22746 0.23046 0.23360 0.24039 0.24213 0.24628 0.24783 0.24892 0.25000 0.25003 0.25111 0.25203 0.25996 0.29941 0.32510 0.33392 0.34135 0.34327 0.34379 0.34828 0.35291 0.35368 0.35549 0.35559 0.35700 0.36127 0.38197 0.38731 0.40397 0.41813 0.42846 0.43855 0.45664 0.45839 0.46021 0.46716 0.47396 0.47606 0.49406 0.51663 0.52563 0.52821 0.53624 0.53796 0.57589 0.81116 0.92091</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.12262678D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00083149 0.00000055</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000031 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="164">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="164">2.59285 2.78476 2.43191 2.37583 2.62243 2.64996 1.93778 2.59463 2.57414 2.57439 2.59905 2.71941 2.66949 2.75207 2.67351 2.69318 2.80236 2.72485 2.67377 2.66111 2.84834 2.07021 2.75590 2.88371 2.07075 2.66994 2.06639 2.61054 2.06752 2.07015 2.07505 2.08953 2.08957 2.05977 1.90323 2.11153 2.26843 2.06922 2.06007 1.91018 2.26010 2.11291 1.85421 2.05176 2.37721 2.02605 2.11532 2.14181 1.86153 2.36051 2.06115 1.89562 2.28410 2.10346 2.16554 2.03616 2.08149 2.14090 2.02157 2.12072 2.09882 2.12456 2.05981 2.15334 2.10553 2.02431 2.13424 2.02600 2.12294 2.02815 2.14452 2.11051 1.94754 2.19359 2.14205 2.11689 2.02368 2.14261 2.17929 2.01047 2.09342 1.82972 1.92954 1.92925 1.92610 1.92603 1.92155 3.14041 -0.00154 -3.14093 1.06663 -1.06554 0.00039 -3.14069 -3.14084 0.00127 -0.00047 3.14075 3.14071 -0.00125 -0.00038 3.14065 -0.00090 3.14106 -0.00005 3.14142 0.00015 -3.14151 -0.00015 -3.14128 3.14099 -0.00015 3.14005 -0.00169 -0.00098 3.14046 -0.00014 -3.14081 3.14087 0.00020 0.00115 -3.14083 -3.13981 0.00139 0.00129 -3.13972 -3.14015 0.00203 0.00031 -3.14134 -3.14145 0.00009 0.00037 -3.14090 3.14123 -0.00004 3.14059 -0.00087 -0.00001 -3.14146 -3.14106 0.00042 0.00013 -3.14158 -0.00283 3.13916 3.13823 -0.00297 3.14040 -0.00122 -0.00114 3.14043 0.00208 -3.13917 -3.13989 0.00204 -0.00019 3.14147 3.14151 -0.00001 -3.14119 0.00043 0.00001 -3.14155</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="164">0.00001 0.00005 0.00009 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="164">-0.00003 0.00007 0.00008 -0.00002 -0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00002 -0.00011 0.00009 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00007 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00011 -0.00003 0.00006 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00004 0.00004 0.00006 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00005 0.00009 0.00003 0.00008 0.00001 0.00000 -0.00004 -0.00006 -0.00007 -0.00009 -0.00001 -0.00003 -0.00007 -0.00008 -0.00011 -0.00012 0.00011 -0.00015 0.00016 -0.00010 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00029 0.00023 0.00030 0.00023 -0.00006 -0.00009 0.00020 0.00017 -0.00023 -0.00020 -0.00017 -0.00014 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00008 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="164">0.00005 0.00010 0.00009 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00016 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00009 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00006 -0.00001 -0.00012 0.00013 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00000 0.00006 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00009 -0.00023 0.00014 0.00002 0.00003 0.00012 0.00084 0.00125 -0.00042 -0.00027 -0.00036 -0.00019 -0.00004 -0.00030 -0.00015 0.00011 0.00009 0.00023 0.00021 0.00009 0.00026 0.00014 0.00005 0.00005 -0.00002 0.00000 0.00001 0.00020 0.00026 0.00006 0.00012 -0.00009 0.00011 0.00008 0.00029 -0.00013 -0.00014 -0.00021 -0.00022 -0.00024 -0.00015 -0.00015 -0.00006 -0.00020 -0.00037 -0.00041 -0.00058 -0.00043 -0.00030 -0.00021 -0.00008 0.00002 0.00004 0.00003 0.00005 -0.00006 0.00001 -0.00007 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00108 0.00088 0.00124 0.00104 0.00035 0.00030 0.00022 0.00017 -0.00074 -0.00113 -0.00054 -0.00094 -0.00002 -0.00003 -0.00001 -0.00003 -0.00013 -0.00008 0.00032 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="164">0.00003 0.00017 0.00017 -0.00001 -0.00002 -0.00005 0.00005 -0.00004 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00004 0.00001 -0.00002 -0.00018 0.00000 0.00001 -0.00001 -0.00008 -0.00001 -0.00011 -0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.00001 -0.00022 0.00022 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00004 -0.00008 -0.00001 0.00010 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 -0.00005 0.00007 -0.00002 0.00000 -0.00001 0.00001 -0.00009 -0.00017 0.00003 -0.00001 0.00008 0.00014 0.00086 0.00123 -0.00041 -0.00026 -0.00035 -0.00017 -0.00002 -0.00030 -0.00016 0.00009 0.00008 0.00024 0.00023 0.00013 0.00030 0.00017 0.00011 0.00005 0.00000 0.00000 0.00001 0.00018 0.00028 0.00005 0.00015 -0.00005 0.00020 0.00011 0.00036 -0.00012 -0.00014 -0.00026 -0.00028 -0.00031 -0.00024 -0.00016 -0.00009 -0.00027 -0.00045 -0.00052 -0.00070 -0.00032 -0.00044 -0.00005 -0.00018 0.00002 0.00003 0.00004 0.00005 -0.00005 0.00001 -0.00008 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00137 0.00110 0.00153 0.00127 0.00029 0.00021 0.00041 0.00034 -0.00097 -0.00134 -0.00072 -0.00108 -0.00003 -0.00004 -0.00002 -0.00003 -0.00018 -0.00009 0.00024 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="164">2.59287 2.78493 2.43208 2.37583 2.62241 2.64991 1.93782 2.59459 2.57415 2.57439 2.59903 2.71939 2.66946 2.75203 2.67352 2.69317 2.80218 2.72485 2.67378 2.66110 2.84826 2.07020 2.75580 2.88370 2.07075 2.66993 2.06638 2.61059 2.06750 2.07015 2.07505 2.08951 2.08953 2.05977 1.90324 2.11130 2.26865 2.06924 2.06009 1.91020 2.26008 2.11291 1.85418 2.05175 2.37725 2.02607 2.11531 2.14180 1.86156 2.36048 2.06114 1.89560 2.28412 2.10347 2.16552 2.03620 2.08147 2.14088 2.02154 2.12077 2.09873 2.12455 2.05991 2.15336 2.10548 2.02434 2.13423 2.02599 2.12296 2.02816 2.14452 2.11051 1.94756 2.19362 2.14201 2.11684 2.02375 2.14259 2.17929 2.01046 2.09344 1.82963 1.92937 1.92927 1.92609 1.92611 1.92169 3.14126 -0.00030 -3.14134 1.06636 -1.06589 0.00022 -3.14072 -3.14114 0.00111 -0.00039 3.14083 3.14094 -0.00103 -0.00025 3.14095 -0.00073 3.14117 0.00001 3.14141 0.00016 -3.14150 0.00003 -3.14100 3.14103 0.00000 3.14000 -0.00149 -0.00087 3.14082 -0.00026 -3.14096 3.14061 -0.00008 0.00085 -3.14107 -3.13997 0.00130 0.00103 -3.14017 -3.14066 0.00133 -0.00001 3.14140 -3.14150 -0.00009 0.00040 -3.14086 3.14128 0.00001 3.14053 -0.00086 -0.00009 -3.14148 -3.14105 0.00042 0.00013 -3.14158 -0.00146 3.14026 3.13976 -0.00170 3.14068 -0.00101 -0.00072 3.14076 0.00111 -3.14051 -3.14061 0.00096 -0.00022 3.14144 3.14149 -0.00004 -3.14137 0.00033 0.00026 -3.14123</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">0.000085 0.000012 0.005324 0.000831</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">-1.043842e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 17 17 18 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">18 21 14 15 7 11 22 12 13 16 20 8 9 10 13 12 14 11 16 17 15 23 19 18 24 20 25 19 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3721 1.4736 1.2869 1.2572 1.3877 1.4023 1.0254 1.373 1.3622 1.3623 1.3754 1.439 1.4126 1.4563 1.4148 1.4252 1.4829 1.4419 1.4149 1.4082 1.5073 1.0955 1.4584 1.526 1.0958 1.4129 1.0935 1.3814 1.0941 1.0955 1.0981 1.1057 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">18 7 7 11 12 16 4 4 8 7 7 10 7 7 12 8 8 11 4 4 10 5 5 9 5 5 8 2 2 9 3 3 12 6 6 10 11 11 20 1 1 15 14 14 18 6 6 17 1 1 1 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">21 11 22 22 13 20 8 9 9 10 13 13 12 14 14 11 16 16 10 17 17 9 15 15 8 23 23 9 19 19 12 18 18 10 24 24 20 25 25 15 19 19 18 26 26 17 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">118.016 109.047 120.9816 129.9713 118.5575 118.0334 109.4454 129.494 121.0606 106.2386 117.5571 136.2043 116.0843 121.199 122.7166 106.6579 135.2471 118.095 108.611 130.8694 120.5195 124.076 116.6634 119.2605 122.6643 115.8272 121.5085 120.2533 121.7283 118.0184 123.3775 120.6381 115.9844 122.2831 116.0815 121.6353 116.2047 122.8721 120.9232 111.5859 125.6834 122.7306 121.2891 115.9481 122.7628 124.8642 115.1915 119.9443 104.8353 110.5545 110.5377 110.3575 110.3532 110.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">21 21 18 18 18 11 11 22 22 7 7 22 22 13 13 12 12 20 20 16 16 4 4 9 9 4 4 8 8 7 7 13 13 7 7 10 10 7 7 14 14 7 7 12 12 8 8 16 16 8 8 11 11 4 4 10 10 5 5 9 9 2 2 9 9 3 3 12 12 11 11 25 25 1 1 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 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 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">18 18 21 21 21 7 7 7 7 11 11 11 11 12 12 13 13 16 16 20 20 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">15 19 28 29 30 8 9 8 9 10 17 10 17 9 15 8 23 10 24 17 27 10 13 10 13 12 14 12 14 11 16 11 16 5 23 5 23 5 15 5 15 2 19 2 19 4 17 4 17 6 24 6 24 20 25 20 25 3 18 3 18 18 26 18 26 1 19 1 19 6 27 6 27 14 26 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">179.932 -0.088 -179.9621 61.1132 -61.0511 0.0222 -179.9485 -179.9567 0.0726 -0.0272 179.9518 179.9492 -0.0719 -0.0216 179.946 -0.0518 179.9695 -0.0027 179.9899 0.0087 -179.9953 -0.0084 -179.9823 179.9652 -0.0087 179.9116 -0.0971 -0.0562 179.9352 -0.008 -179.9554 179.9586 0.0112 0.0661 -179.9564 -179.8977 0.0798 0.0741 -179.8928 -179.9171 0.116 0.0176 180.0144 -179.9917 0.0051 0.0214 -179.9601 179.9795 -0.0021 179.9425 -0.0497 -0.0004 -179.9926 -179.9697 0.0241 0.0072 -179.9991 -0.162 179.8603 179.8073 -0.1704 179.9315 -0.0701 -0.0653 179.9331 0.1193 -179.8614 -179.9023 0.1169 -0.0109 179.9932 179.9952 -0.0006 -179.9772 0.0246 0.0008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.9564"
                                 y3="-0.0718"
                                 z3="0.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.0014"
                                 y3="-2.6686"
                                 z3="0.1440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.3300" y3="2.1402" z3="0.1059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.5925"
                                 y3="-1.3365"
                                 z3="0.0366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.6642" y3="2.1008" z3="0.0283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.1717"
                                 y3="0.6602"
                                 z3="-0.1175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6713"
                                 y3="-0.3137"
                                 z3="0.0415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3947"
                                 y3="0.8808"
                                 z3="-0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.7247"
                                 y3="-0.3276"
                                 z3="0.0844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.7837"
                                 y3="0.5435"
                                 z3="-0.0420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.8749"
                                 y3="-0.8463"
                                 z3="-0.0138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3249"
                                 y3="0.9220"
                                 z3="0.0745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6887"
                                 y3="2.0900"
                                 z3="-0.0123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.5199"
                                 y3="-1.5599"
                                 z3="0.1360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.7916"
                                 y3="1.0397"
                                 z3="0.1160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.9700"
                                 y3="1.2849"
                                 z3="-0.0949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.0939"
                                 y3="-1.5176"
                                 z3="-0.0359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.5844"
                                 y3="-0.2140"
                                 z3="0.1678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.9908"
                                 y3="-1.4110"
                                 z3="0.1767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.2050"
                                 y3="-0.6914"
                                 z3="-0.0882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.5580"
                                 y3="-0.7035"
                                 z3="-0.9066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.3564"
                                 y3="-2.3187"
                                 z3="0.0659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.1735"
                                 y3="3.0585"
                                 z3="-0.0485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.9926"
                                 y3="2.3680"
                                 z3="-0.1199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.1695"
                                 y3="-2.5969"
                                 z3="-0.0139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.5628"
                                 y3="-2.3314"
                                 z3="0.2308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.2026"
                                 y3="-1.1204"
                                 z3="-0.1089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.6016"
                                 y3="-0.3764"
                                 z3="-0.9541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.0783"
                                 y3="-0.4150"
                                 z3="-1.8494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.5632"
                                 y3="-1.7929"
                                 z3="-0.7971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 9 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.17879999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9N3O3/c1-21-11-4-10(19)12-13-8(6-17-14(12)15(11)20)7-5-16-3-2-9(7)18-13/h2-6,18H,1H3">
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">142.3370 -3.0054 5.4447 -62.5575 -127.6586 -45.0407 13.4123 4.0985 0.3837 1.3976</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7632.9875 -1473.2333 -169.4414 90.7461 -269.4289 -35.1747 -4.0362 22.3123 -2.1707 -1455.3036 -1295.1831 -271.5672 15.7016 9.1733 10.5371</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>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="2.341301"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-1.561193"
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                           </atom>
                           <atom elementType="N"
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                                 z3="0.018976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a6"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 x3="5.813891"
                                 y3="-1.01907"
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                                 x3="-1.193634"
                                 y3="-2.273499"
                                 z3="-0.19208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.301659"
                                 y3="3.166602"
                                 z3="0.169173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.181868"
                                 y3="2.329361"
                                 z3="0.250115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.153167"
                                 y3="-2.669677"
                                 z3="-0.079668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.511703"
                                 y3="-2.241376"
                                 z3="-0.411913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.257166"
                                 y3="-1.292639"
                                 z3="0.109085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.828939"
                                 y3="-0.600801"
                                 z3="-0.4654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.606216"
                                 y3="-1.573891"
                                 z3="-1.377103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.691529"
                                 y3="-1.685954"
                                 z3="0.430029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 9 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.17879999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9N3O3/c1-21-11-4-10(19)12-13-8(6-17-14(12)15(11)20)7-5-16-3-2-9(7)18-13/h2-6,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,19,16,13,10,8,11,14,18,9,7,12,15,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1,20.1/rA:30OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s4s10;s5s9;s5s8;s2s9;s3s12;s6s10;s11;s1s15;s14s18;s6s17;s1;s4;s13;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.845538 0.000000 2.678523 5.507232 0.000000 6.655263 2.785380 6.163891 0.000000 4.850093 4.874430 2.820655 4.190077 0.000000 10.254906 6.991537 8.889177 4.206158 6.134291 0.000000 5.651858 2.864714 4.842268 1.387730 2.818656 4.675411 0.000000 6.471392 4.303137 5.067537 2.307879 2.436657 3.851128 1.439050 0.000000 4.240549 2.403804 3.693633 2.532761 2.471645 6.066274 1.412632 2.482754 0.000000 7.825139 4.942822 6.523723 2.310025 3.858742 2.432454 2.316004 1.456335 3.665337 0.000000 7.884392 4.178526 7.057297 1.402299 4.683591 2.824131 2.272086 2.324647 3.655641 1.441928 0.000000 3.763399 3.709272 2.436719 3.750209 1.373017 6.630223 2.407708 2.782142 1.425170 4.210600 4.626611 0.000000 6.077057 5.088216 4.182420 3.619246 1.362174 4.818553 2.440527 1.414761 2.822749 2.663992 3.732200 2.351349 0.000000 3.769859 1.286909 4.220340 3.069774 3.829335 7.111294 2.522892 3.847281 1.482947 4.825979 4.431010 2.552414 4.305537 0.000000 2.398297 4.250896 1.257236 5.052045 2.452435 8.137490 3.797468 4.288694 2.530398 5.716777 6.061161 1.507275 3.709744 2.964172 0.000000 9.125482 6.336287 7.604750 3.629563 4.818357 1.362309 3.722069 2.655086 5.038743 1.414900 2.450038 5.423360 3.482359 6.238526 6.923730 0.000000 9.197841 5.126564 8.463609 2.556117 6.068158 2.471723 3.654860 3.664903 5.004961 2.474776 1.408201 6.030759 5.040819 5.612761 7.452080 2.823601 0.000000 1.372075 3.648748 2.421718 5.286480 3.814273 8.915108 4.287898 5.171822 2.875321 6.491313 6.513140 2.572157 4.923455 2.475441 1.525993 7.816563 7.826405 0.000000 2.449938 2.399357 3.677494 4.521029 4.311293 8.487376 3.825906 5.003689 2.521468 6.138872 5.864919 2.939631 5.141205 1.458361 2.552771 7.534692 7.069203 1.381436 0.000000 10.256597 6.456505 9.229925 3.757728 6.620238 1.375360 4.609167 4.195016 6.016762 2.764470 2.395072 6.847624 5.414468 6.818518 8.330452 2.347061 1.412870 8.888203 8.258154 0.000000 1.473631 5.137669 4.151405 7.388606 6.202514 11.251903 6.579907 7.580144 5.187568 8.850677 8.711515 5.008463 7.358076 4.333896 3.780489 10.206438 9.941142 2.440011 2.875636 11.106482 0.000000 6.583871 2.136518 6.510241 1.025427 4.890815 5.014817 2.107683 3.276355 2.821911 3.315006 2.205774 4.202028 4.509630 2.827264 5.314701 4.586046 2.995500 5.252078 4.262391 4.350031 7.123355 0.000000 6.937012 6.172322 4.780158 4.502441 2.087080 4.774274 3.452799 2.195838 3.917137 3.039401 4.339939 3.321764 1.095510 5.399498 4.539514 3.415671 5.513653 5.867429 6.192328 5.618552 8.278056 5.453152 0.000000 9.382445 7.096295 7.588738 4.507085 4.769028 2.090282 4.324984 3.025284 5.507513 2.197534 3.461789 5.620803 3.410555 6.833139 7.073457 1.095795 3.918434 8.134007 8.028813 3.321832 10.564480 5.505579 3.000521 0.000000 9.510510 5.077875 9.062517 2.922737 6.849389 3.448734 4.224146 4.526264 5.455335 3.484622 2.202340 6.631220 5.934429 5.793973 7.972393 3.915961 1.093488 8.154165 7.242220 2.186272 10.109356 2.988048 6.500398 5.009987 0.000000 2.780660 2.616206 4.593391 5.164652 5.404325 9.275572 4.688107 5.960266 3.491982 6.997220 6.554931 4.031967 6.200302 2.172588 3.562108 8.408472 7.652935 2.177434 1.094084 8.920496 2.606741 4.710579 7.263081 8.973348 7.684013 0.000000 11.284408 7.301021 10.318771 4.701286 7.715513 2.091481 5.654099 5.290239 7.052102 3.858713 3.400047 7.927689 6.502654 7.770258 9.403277 3.312470 2.177481 9.913182 9.222216 1.095475 12.086793 5.166444 6.666745 4.176798 2.521641 9.828649 0.000000 2.050845 6.232564 4.532974 8.428239 6.896445 12.210143 7.555987 8.474768 6.148792 9.791770 9.728889 5.805033 8.127204 5.393431 4.444121 11.121346 10.984085 3.304831 3.939856 12.121007 1.098067 8.199652 8.983464 11.416466 11.181935 3.701135 13.116966 0.000000 2.130356 4.910121 4.667600 7.282519 6.484106 11.231593 6.585218 7.665767 5.243206 8.869903 8.628746 5.239334 7.562180 4.253916 4.159215 10.243439 9.803928 2.758484 2.864905 11.009824 1.105732 6.937700 8.519506 10.662542 9.906040 2.400856 11.959418 1.809187 0.000000 2.130164 4.910820 4.667130 7.282228 6.481074 11.230447 6.583935 7.663589 5.241933 8.868245 8.628164 5.237197 7.559103 4.253729 4.157967 10.241656 9.803990 2.757806 2.864953 11.009503 1.105755 6.938133 8.515869 10.660164 9.906843 2.401874 11.959473 1.809158 1.812613 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8870517 0.1674895 0.1410180</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= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 10440 NPrTT= 55083 LenC2= 8903 LenP2D= 29406.</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= 228 RedAO= T EigKep= 2.24D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30.</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">-965.402619255840</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.476434305218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073815049378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.587097903177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110663597959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.009248806626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.577849096550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.607850071327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.598601264701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.660784862001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052934790674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.662897729986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002112867985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.663041684838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143954852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.663043995745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002310907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.663051005081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007009336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.663046168460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004836621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.663046358561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.663046435969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.663046613209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.663046657076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.663046658948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.663046659082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.663046659102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.663046659121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-965.663046659</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.629545409937e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.333800939835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.864807348204e+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=346956349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177298 IEndB=      177298 NGot=   402653184 MDV=    61701216</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701216 LenY=    61648791</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.02928616e-02 -1.92643594e+00 -5.94901479e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010700542 0.021912377 0.016591976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036393872 -0.069375189 0.000706516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030851735 0.045899023 -0.001549074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013340349 -0.030040072 0.001001995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006426820 0.019384481 -0.000594577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007220352 0.020398606 -0.000694481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001432615 -0.022496160 0.000717646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006476559 0.031681375 -0.000990064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004883581 -0.013280438 -0.000132014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009757144 0.031289657 -0.001028299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001384264 -0.018160634 0.000488039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001837250 0.009360910 -0.000051426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008487580 -0.000195592 0.000298846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037668159 0.052279175 -0.000458386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005230864 -0.019237473 0.004644758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007251996 -0.001514541 -0.000186176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006906491 -0.008515830 0.000399946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006797092 0.014075856 0.008719297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020991499 -0.026023084 -0.000028638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019260128 -0.006177563 -0.000446299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030741399 -0.013254824 -0.021550923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007935973 -0.008173973 0.000494954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004568231 0.006328471 -0.000281903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000811057 0.007979118 -0.000144255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002019355 -0.007217822 0.000109646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002231630 -0.006982009 -0.000048457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006154871 -0.003628534 -0.000102032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004538380 0.002402054 0.002055206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003956603 0.000092800 -0.005398224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000806326 -0.008810164 -0.002543596</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069375189</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016370024</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701239677318</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701253051062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013373744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701252994153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000056909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701253144303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701253216990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701253222020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701253222224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701253222301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701253222347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-965.701253222</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.613293580192e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.279903936751e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.838981022032e+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=346956349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177298 IEndB=      177298 NGot=   402653184 MDV=    61701216</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701216 LenY=    61648791</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.838674 -18.779464 -18.777065 -14.072925 -14.020713 -14.009795 -10.015886 -10.015735 -10.013013 -9.987365 -9.983550 -9.979032 -9.974722 -9.965369 -9.956262 -9.954742 -9.952980 -9.950864 -9.944333 -9.939701 -9.937268 -1.020817 -0.972059 -0.966684 -0.938647 -0.887206 -0.874023 -0.785361 -0.761032 -0.753858 -0.725705 -0.703143 -0.691132 -0.651377 -0.624477 -0.607559 -0.589745 -0.579048 -0.554219 -0.521880 -0.511882 -0.500077 -0.491793 -0.473472 -0.456861 -0.449617 -0.443024 -0.436237 -0.430833 -0.421394 -0.408548 -0.404060 -0.402253 -0.400411 -0.387349 -0.375880 -0.372434 -0.361949 -0.361445 -0.343767 -0.343601 -0.324568 -0.319592 -0.289106 -0.278364 -0.249432 -0.240678 -0.235656 -0.230983 -0.224607 -0.218872 -0.214417 -0.157833 -0.091567 -0.088284 -0.057082 -0.040147 -0.020828 0.012171 0.027232 0.061742 0.067828 0.083641 0.083681 0.088271 0.094009 0.110409 0.117951 0.121603 0.124582 0.131507 0.143782 0.146857 0.149915 0.158447 0.168279 0.172206 0.185151 0.189166 0.200828 0.205149 0.209499 0.209928 0.226357 0.231264 0.244025 0.249217 0.249544 0.253821 0.258911 0.272477 0.274433 0.277274 0.290188 0.291764 0.296113 0.301044 0.311500 0.314267 0.315427 0.322630 0.326404 0.331037 0.338704 0.349505 0.352353 0.364097 0.369754 0.380635 0.386180 0.386745 0.393284 0.395205 0.396834 0.407600 0.424419 0.427940 0.431757 0.444155 0.446390 0.461156 0.467101 0.486756 0.502915 0.511213 0.519238 0.533483 0.538798 0.560267 0.562198 0.563648 0.569542 0.593661 0.601431 0.615637 0.632994 0.634755 0.646112 0.664590 0.669480 0.689363 0.694397 0.712708 0.719036 0.730391 0.756057 0.773216 0.790372 0.792528 0.832171 0.832783 0.847604 0.855900 0.870403 0.887943 0.897978 0.910971 0.931588 0.934918 0.957779 0.965975 0.978618 1.001983 1.027305 1.027349 1.040549 1.053002 1.072034 1.081937 1.090583 1.105095 1.141192 1.157300 1.178628 1.184344 1.214668 1.224954 1.252534 1.283511 1.309893 1.343165 1.433996 1.488869 1.516753 1.647695 1.712380 1.777283 22.231451 22.435353 22.478488 22.485899 22.510756 22.530918 22.561782 22.566780 22.592984 22.629105 22.653774 22.675388 22.700054 22.739650 22.779268 31.483059 31.509118 31.537227 41.505893 41.523012 41.552818</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.115569 29.116389 29.117529 22.044131 22.045720 22.046777 15.954788 15.954488 15.955340 15.951897 15.953916 15.957857 15.952875 15.954269 15.954372 15.950575 15.956080 15.951416 15.951693 15.952176 15.954140 2.536330 2.660444 2.529122 1.861623 1.874265 1.856895 1.719149 1.779364 1.766094 1.780550 1.730650 1.707744 1.723706 1.637025 1.765860 1.667223 1.605060 1.709572 1.513893 1.660714 1.459510 1.587980 1.660419 1.544550 1.215352 1.610382 1.579028 1.059533 1.322815 1.530453 1.411516 1.176442 1.498705 2.348074 2.173709 1.507747 1.225891 1.638820 1.495213 1.392774 1.765765 2.248551 1.383254 1.420571 1.814462 2.304956 1.409002 1.603051 2.422142 2.072230 1.904508 2.020214 1.799855 1.561776 1.846639 1.676829 2.064060 2.035218 1.957840 1.550734 1.239156 1.920042 1.404505 1.792264 1.408198 1.472629 2.239992 1.304532 1.589843 1.616533 1.190696 1.841099 1.546477 1.735373 1.402345 1.774265 2.013665 2.023653 1.614827 1.098704 1.563070 1.900580 1.242238 1.844128 1.589255 1.459850 1.271506 1.543871 2.017701 1.891705 1.301476 1.803233 1.345614 2.055667 1.856757 1.965811 2.102051 1.350807 1.685689 1.799306 2.042182 1.360991 1.418359 2.287179 1.977184 2.368852 1.454574 2.171419 2.490845 1.465026 2.600841 1.434727 2.234837 2.164135 2.477384 1.492565 2.043030 2.061222 2.530892 1.539908 3.169413 2.592832 2.439568 2.495975 1.580751 2.468722 1.667697 2.567214 2.417741 2.039762 3.037934 2.782388 2.795346 2.867575 2.054619 2.452801 2.313445 2.116435 1.996900 2.522787 2.231786 2.428557 2.600584 2.680489 2.569559 2.602778 2.574084 2.483565 2.611013 2.620876 2.531922 2.443910 2.598950 2.568570 2.633157 2.662208 2.579887 2.836609 2.893481 2.745194 2.775857 2.622420 2.533457 2.816475 2.829462 2.636538 2.811228 2.937151 3.006937 2.922808 2.714482 3.035639 2.866739 2.988760 2.941334 2.930156 3.037077 3.061115 2.886197 2.844739 3.778985 3.980871 3.879380 5.141020 5.225635 5.376006 57.415225 57.410364 57.404828 57.396543 57.408172 57.406156 57.410960 57.398749 57.402060 57.402564 57.398847 57.395175 57.391807 57.390571 57.391090 80.071532 80.070613 80.066558 105.843962 105.842625 105.840064</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.613293580192D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3714.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-23T09:29:02.000+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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.221106 -0.208713 -0.089721 -0.426022 0.045020 0.004679 0.178677 0.215072 0.224242 0.174557 0.259583 -0.159003 -0.526674 0.030194 -0.045301 -0.473202 -0.314077 0.343243 -0.507071 -0.343567 -0.545465 0.360376 0.275722 0.264108 0.254081 0.275165 0.254806 0.253177 0.227310 0.219910</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="67">-14.00979 -10.01589 -10.01574 -10.01301 -9.98736 -9.98355 -9.97903 -9.97472 -9.96537 -9.95626 -9.95474 -9.95298 -9.95086 -9.94433 -9.93970 -9.93727 -1.02082 -0.97206 -0.96668 -0.93865 -0.88721 -0.87402 -0.78536 -0.76103 -0.75386 -0.72570 -0.70314 -0.69113 -0.65138 -0.62448 -0.60756 -0.58974 -0.57905 -0.55422 -0.52188 -0.51188 -0.50008 -0.49179 -0.47347 -0.45686 -0.44962 -0.44302 -0.43624 -0.43083 -0.42139 -0.40855 -0.40406 -0.40225 -0.40041 -0.38735 -0.37588 -0.37243 -0.36195 -0.36144 -0.34377 -0.34360 -0.32457 -0.31959 -0.28911 -0.27836 -0.24943 -0.24068 -0.23566 -0.23098 -0.22461 -0.21887 -0.21442</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.15783 -0.09157 -0.08828 -0.05708 -0.04015 -0.02083 0.01217 0.02723 0.06174 0.06783 0.08364 0.08368 0.08827 0.09401 0.11041 0.11795 0.12160 0.12458 0.13151 0.14378 0.14686 0.14991 0.15845 0.16828 0.17221 0.18515 0.18917 0.20083 0.20515 0.20950 0.20993 0.22636 0.23126 0.24402 0.24922 0.24954 0.25382 0.25891 0.27248 0.27443 0.27727 0.29019 0.29176 0.29611 0.30104 0.31150 0.31427 0.31543 0.32263 0.32640 0.33104 0.33870 0.34950 0.35235 0.36410 0.36975 0.38064 0.38618 0.38674 0.39328 0.39520 0.39683 0.40760 0.42442 0.42794 0.43176 0.44415 0.44639 0.46116 0.46710 0.48676 0.50291 0.51121 0.51924 0.53348 0.53880 0.56027 0.56220 0.56365 0.56954 0.59366 0.60143 0.61564 0.63299 0.63475 0.64611 0.66459 0.66948 0.68936 0.69440 0.71271 0.71904 0.73039 0.75606 0.77322 0.79037 0.79253 0.83217 0.83278 0.84760 0.85590 0.87040 0.88794 0.89798 0.91097 0.93159 0.93492 0.95778 0.96597 0.97862 1.00198 1.02730 1.02735 1.04055 1.05300 1.07203 1.08194 1.09058 1.10509 1.14119 1.15730 1.17863 1.18434 1.21467 1.22495 1.25253 1.28351 1.30989 1.34317 1.43400 1.48887 1.51675 1.64770 1.71238 1.77728 22.23145 22.43535 22.47849 22.48590 22.51076 22.53092 22.56178 22.56678 22.59298 22.62911 22.65377 22.67539 22.70005 22.73965 22.77927 31.48306 31.50912 31.53723 41.50589 41.52301 41.55282</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               delimiter="|"
                               dictRef="x:label"
                               size="228">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13236 0.85929 0.95266 0.89617 0.99807 1.16030 1.26475 0.16819 0.30840 0.45063 1.13253 0.85918 0.97123 0.88085 1.27551 1.10468 0.98245 0.42026 0.27277 0.37745 1.13260 0.85903 0.98798 0.86274 1.29873 1.13063 0.91426 0.35355 0.24621 0.32145 1.15911 0.83109 0.82623 0.74743 0.96638 1.01733 1.14267 0.11732 0.20457 0.43488 1.15979 0.83023 0.89141 0.76485 0.97696 1.11045 0.82344 -0.04453 0.18143 0.26836 1.15980 0.83031 0.89384 0.74181 1.10498 0.97558 0.83014 0.18875 -0.00823 0.29253 1.17432 0.81375 0.76112 0.33802 0.93705 0.86487 0.79311 -0.15347 0.09089 0.19282 1.17428 0.81377 0.74887 0.47137 0.90687 0.92373 0.80234 -0.16568 -0.12046 0.22735 1.17425 0.81371 0.74460 0.48590 0.90965 0.91779 0.81527 -0.07716 -0.23536 0.23434 1.17426 0.81381 0.74593 0.47445 0.91946 0.89910 0.81997 -0.12381 -0.12230 0.23483 1.17437 0.81391 0.76530 0.29922 0.85978 0.92595 0.79660 -0.07660 -0.02543 0.19909 1.17435 0.81376 0.75590 0.47809 0.90451 0.88699 0.78816 -0.02889 0.15294 0.22684 1.17439 0.81400 0.76318 0.55191 0.87768 0.96480 0.74388 0.23015 0.19133 0.20682 1.17454 0.81370 0.78512 0.35733 0.92608 0.86609 0.70495 0.05650 0.05346 0.17422 1.17456 0.81369 0.78683 0.38180 0.91895 0.86400 0.70316 0.14763 0.06073 0.17055 1.17439 0.81401 0.76128 0.54920 0.87742 0.96143 0.74826 0.17051 0.20290 0.20880 1.17431 0.81411 0.74622 0.53982 0.90304 0.94484 0.79201 -0.03822 0.17481 0.24808 1.17451 0.81383 0.77950 0.36402 0.77572 0.96237 0.77056 -0.04026 -0.04804 0.19579 1.17428 0.81398 0.74247 0.57954 0.90604 0.93167 0.81321 0.12916 0.11327 0.28428 1.17445 0.81416 0.77055 0.50132 0.95742 0.86825 0.74636 0.16441 0.10459 0.22337 1.17435 0.81429 0.75105 0.69731 0.86453 0.79906 0.97172 0.16754 0.11457 0.17870 0.46839 0.15809 0.51494 0.21680 0.51590 0.22578 0.51137 0.24052 0.50762 0.21737 0.51522 0.23666 0.51114 0.22650 0.50984 0.25426 0.50982 0.25427</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.190817 -0.276908 -0.107177 -0.447022 0.037627 -0.009506 0.187500 0.217555 0.217014 0.164296 0.267810 -0.152669 -0.518146 0.088008 -0.021909 -0.468203 -0.299038 0.252004 -0.487908 -0.324886 -0.533122 0.373513 0.268256 0.258321 0.248105 0.275010 0.248120 0.262361 0.235901 0.235911</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">6.93192648e-01 -2.11998365e+00 -1.65888381e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7619 -5.3885 -0.4216</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6849</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.8414 -126.3057 -120.4404</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.4759 -1.4394 0.8184</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0211 -7.4432 -1.5779 -12.4759 -1.4394 0.8184</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">250.6567 -28.4395 34.3386 -62.7809 -162.7887 -9.7420 15.0922 -2.7278 14.4404 3.9753</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7369.3784 -1598.0073 -159.5278 -125.2544 125.3371 -89.4296 -41.2302 182.2403 -44.2161 -1488.0302 -1355.5068 -285.5531 14.1984 59.2232 -7.6427</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">-965.7012532</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.328E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.584E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.7069769,-5.5338576,-1.1731194,-9.2755028,-1.0701958,0.6084928</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C15H9N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6931926 -2.1199837 -0.1658884</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="4.92590471"
                        y3="0.1513586"
                        z3="-0.32871939">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000018822 0.000045772 0.000027741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000039656 -0.000074993 0.000003515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002717 -0.000006751 0.000020750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000054329 -0.000012403 0.000008731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011152 -0.000016880 -0.000007606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000003 -0.000019263 -0.000000837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000014862 0.000014066 0.000007518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003748 -0.000020098 0.000001674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004080 -0.000055792 0.000018523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009606 -0.000017395 -0.000005138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000030759 0.000006596 -0.000002336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000019242 0.000022082 0.000000478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012581 0.000011114 -0.000006809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000048895 0.000147459 -0.000014428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000029350 0.000002613 -0.000021846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002035 0.000012011 0.000009310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008465 -0.000006040 0.000002515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005449 0.000005013 -0.000031266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000034802 -0.000018008 0.000012920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002166 0.000015385 0.000003412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000028082 -0.000079786 0.000002442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000022778 0.000006835 -0.000011936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004262 -0.000000110 0.000000694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004096 -0.000003141 0.000001833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004109 -0.000001993 0.000000264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003041 -0.000002135 0.000001305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002705 -0.000003042 0.000000470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002638 0.000009637 -0.000009682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005402 0.000023028 -0.000003282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008502 0.000016217 -0.000008929</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.91852611"
                        y3="-2.57257776"
                        z3="-0.31057587"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.39783949"
                        y3="2.34130142"
                        z3="-0.11979059"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.56119277"
                        y3="-1.31950402"
                        z3="-0.112734"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.58128876"
                        y3="2.2789921"
                        z3="0.01897618"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.30749037"
                        y3="0.56916372"
                        z3="0.18718815"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.70796054"
                        y3="-0.22550926"
                        z3="-0.08167174"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.48164135"
                        y3="0.98231144"
                        z3="0.03431017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.70256743"
                        y3="-0.18411109"
                        z3="-0.14667647"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87769404"
                        y3="0.56950302"
                        z3="0.07352318"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.88607007"
                        y3="-0.86932047"
                        z3="-0.02066875"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.29465583"
                        y3="1.11108421"
                        z3="-0.09180874"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.77766184"
                        y3="2.20860852"
                        z3="0.0807599"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.50293087"
                        y3="-1.42693026"
                        z3="-0.26478369"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.79506114"
                        y3="1.2386516"
                        z3="-0.15805431"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.12062381"
                        y3="1.23781841"
                        z3="0.17561563"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.10198489"
                        y3="-1.57958557"
                        z3="-0.01042029"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.57259212"
                        y3="-0.06893716"
                        z3="-0.27768426"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.9547663"
                        y3="-1.30356453"
                        z3="-0.32618828"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.27739674"
                        y3="-0.80280821"
                        z3="0.09552582"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.8138909"
                        y3="-1.0190696"
                        z3="-0.44346108"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.19363373"
                        y3="-2.27349869"
                        z3="-0.19208016"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.30165906"
                        y3="3.16660182"
                        z3="0.1691735"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.18186843"
                        y3="2.32936146"
                        z3="0.25011494"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.15316666"
                        y3="-2.6696775"
                        z3="-0.0796679"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.51170345"
                        y3="-2.2413765"
                        z3="-0.4119132"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.25716587"
                        y3="-1.29263944"
                        z3="0.10908541"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.82893863"
                        y3="-0.60080108"
                        z3="-0.46540027"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.60621572"
                        y3="-1.57389097"
                        z3="-1.3771032"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.6915287"
                        y3="-1.68595421"
                        z3="0.43002931"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.17879999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H9N3O3/c1-21-11-4-10(19)12-13-8(6-17-14(12)15(11)20)7-5-16-3-2-9(7)18-13/h2-6,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,19,16,13,10,8,11,14,18,9,7,12,15,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1,20.1/rA:30OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s4s10;s5s9;s5s8;s2s9;s3s12;s6s10;s11;s1s15;s14s18;s6s17;s1;s4;s13;s16;s17;s19;s20;s21;s21;s21;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148075</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H9N3O3)]</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="4.92591"
                        y3="0.15136"
                        z3="-0.32872"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.91853"
                        y3="-2.57258"
                        z3="-0.31058"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.39784"
                        y3="2.3413"
                        z3="-0.11979"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.56119"
                        y3="-1.3195"
                        z3="-0.11273"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.58129"
                        y3="2.27899"
                        z3="0.01898"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.30749"
                        y3="0.56916"
                        z3="0.18719"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.70796"
                        y3="-0.22551"
                        z3="-0.08167"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.48164"
                        y3="0.98231"
                        z3="0.03431"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.70257"
                        y3="-0.18411"
                        z3="-0.14668"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87769"
                        y3="0.5695"
                        z3="0.07352"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.88607"
                        y3="-0.86932"
                        z3="-0.02067"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.29466"
                        y3="1.11108"
                        z3="-0.09181"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.77766"
                        y3="2.20861"
                        z3="0.08076"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.50293"
                        y3="-1.42693"
                        z3="-0.26478"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.79506"
                        y3="1.23865"
                        z3="-0.15805"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.12062"
                        y3="1.23782"
                        z3="0.17562"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.10198"
                        y3="-1.57959"
                        z3="-0.01042"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.57259"
                        y3="-0.06894"
                        z3="-0.27768"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.95477"
                        y3="-1.30357"
                        z3="-0.32619"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.2774"
                        y3="-0.80281"
                        z3="0.09553"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.81389"
                        y3="-1.01907"
                        z3="-0.44346"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.19363"
                        y3="-2.2735"
                        z3="-0.19208"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.30166"
                        y3="3.1666"
                        z3="0.16917"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.18187"
                        y3="2.32936"
                        z3="0.25012"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.15317"
                        y3="-2.66968"
                        z3="-0.07967"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5117"
                        y3="-2.24138"
                        z3="-0.41191"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.25717"
                        y3="-1.29264"
                        z3="0.10909"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.82894"
                        y3="-0.6008"
                        z3="-0.4654"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.60622"
                        y3="-1.57389"
                        z3="-1.3771"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.69153"
                        y3="-1.68595"
                        z3="0.43003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
               </bondArray>
               <formula concise="C 15 H 9 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.17879999999985</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/C15H9N3O3/c1-21-11-4-10(19)12-13-8(6-17-14(12)15(11)20)7-5-16-3-2-9(7)18-13/h2-6,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,19,16,13,10,8,11,14,18,9,7,12,15,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1,20.1/rA:30OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s4s10;s5s9;s5s8;s2s9;s3s12;s6s10;s11;s1s15;s14s18;s6s17;s1;s4;s13;s16;s17;s19;s20;s21;s21;s21;/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-10663.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=000148075-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000148075</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000143 0.000033 0.015039 0.002725</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.530430e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1513.8923104671</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="4.925905"
                                 y3="0.151359"
                                 z3="-0.328719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.918526"
                                 y3="-2.572578"
                                 z3="-0.310576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.397839"
                                 y3="2.341301"
                                 z3="-0.119791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.561193"
                                 y3="-1.319504"
                                 z3="-0.112734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.581289"
                                 y3="2.278992"
                                 z3="0.018976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.30749"
                                 y3="0.569164"
                                 z3="0.187188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.707961"
                                 y3="-0.225509"
                                 z3="-0.081672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.481641"
                                 y3="0.982311"
                                 z3="0.03431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.702567"
                                 y3="-0.184111"
                                 z3="-0.146676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.877694"
                                 y3="0.569503"
                                 z3="0.073523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.88607"
                                 y3="-0.86932"
                                 z3="-0.020669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.294656"
                                 y3="1.111084"
                                 z3="-0.091809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.777662"
                                 y3="2.208609"
                                 z3="0.08076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.502931"
                                 y3="-1.42693"
                                 z3="-0.264784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.795061"
                                 y3="1.238652"
                                 z3="-0.158054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.120624"
                                 y3="1.237818"
                                 z3="0.175616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.101985"
                                 y3="-1.579586"
                                 z3="-0.01042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.572592"
                                 y3="-0.068937"
                                 z3="-0.277684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.954766"
                                 y3="-1.303565"
                                 z3="-0.326188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.277397"
                                 y3="-0.802808"
                                 z3="0.095526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.813891"
                                 y3="-1.01907"
                                 z3="-0.443461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.193634"
                                 y3="-2.273499"
                                 z3="-0.19208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.301659"
                                 y3="3.166602"
                                 z3="0.169173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.181868"
                                 y3="2.329361"
                                 z3="0.250115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.153167"
                                 y3="-2.669677"
                                 z3="-0.079668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.511703"
                                 y3="-2.241376"
                                 z3="-0.411913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.257166"
                                 y3="-1.292639"
                                 z3="0.109085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.828939"
                                 y3="-0.600801"
                                 z3="-0.4654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.606216"
                                 y3="-1.573891"
                                 z3="-1.377103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.691529"
                                 y3="-1.685954"
                                 z3="0.430029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 9 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.17879999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9N3O3/c1-21-11-4-10(19)12-13-8(6-17-14(12)15(11)20)7-5-16-3-2-9(7)18-13/h2-6,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,19,16,13,10,8,11,14,18,9,7,12,15,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1,20.1/rA:30OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s4s10;s5s9;s5s8;s2s9;s3s12;s6s10;s11;s1s15;s14s18;s6s17;s1;s4;s13;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.845539 0.000000 2.678522 5.507231 0.000000 6.655263 2.785380 6.163890 0.000000 4.850093 4.874430 2.820655 4.190078 0.000000 10.254906 6.991537 8.889176 4.206158 6.134291 0.000000 5.651859 2.864715 4.842268 1.387730 2.818656 4.675410 0.000000 6.471392 4.303137 5.067536 2.307878 2.436657 3.851127 1.439049 0.000000 4.240550 2.403805 3.693632 2.532761 2.471644 6.066273 1.412632 2.482753 0.000000 7.825139 4.942822 6.523722 2.310025 3.858742 2.432453 2.316003 1.456335 3.665336 0.000000 7.884392 4.178527 7.057296 1.402298 4.683590 2.824131 2.272086 2.324646 3.655640 1.441927 0.000000 3.763398 3.709272 2.436718 3.750209 1.373017 6.630222 2.407708 2.782142 1.425170 4.210600 4.626611 0.000000 6.077057 5.088216 4.182420 3.619246 1.362174 4.818553 2.440527 1.414762 2.822749 2.663992 3.732200 2.351349 0.000000 3.769859 1.286909 4.220339 3.069774 3.829334 7.111294 2.522892 3.847281 1.482947 4.825979 4.431010 2.552413 4.305537 0.000000 2.398297 4.250896 1.257235 5.052046 2.452434 8.137490 3.797468 4.288694 2.530398 5.716777 6.061161 1.507275 3.709744 2.964173 0.000000 9.125483 6.336287 7.604750 3.629563 4.818357 1.362308 3.722068 2.655086 5.038742 1.414900 2.450037 5.423360 3.482360 6.238526 6.923730 0.000000 9.197841 5.126564 8.463609 2.556117 6.068158 2.471724 3.654860 3.664904 5.004961 2.474776 1.408202 6.030760 5.040819 5.612761 7.452081 2.823601 0.000000 1.372075 3.648749 2.421718 5.286480 3.814272 8.915107 4.287898 5.171821 2.875321 6.491313 6.513139 2.572157 4.923455 2.475441 1.525993 7.816563 7.826405 0.000000 2.449939 2.399356 3.677494 4.521029 4.311293 8.487376 3.825907 5.003688 2.521468 6.138871 5.864919 2.939631 5.141205 1.458360 2.552771 7.534692 7.069203 1.381437 0.000000 10.256597 6.456506 9.229924 3.757728 6.620238 1.375360 4.609167 4.195016 6.016761 2.764470 2.395072 6.847624 5.414468 6.818519 8.330453 2.347060 1.412870 8.888203 8.258154 0.000000 1.473631 5.137669 4.151405 7.388606 6.202514 11.251903 6.579908 7.580144 5.187569 8.850677 8.711515 5.008463 7.358077 4.333896 3.780489 10.206439 9.941142 2.440011 2.875637 11.106482 0.000000 6.583872 2.136518 6.510240 1.025428 4.890815 5.014817 2.107684 3.276355 2.821911 3.315006 2.205774 4.202028 4.509630 2.827265 5.314701 4.586046 2.995500 5.252079 4.262391 4.350031 7.123355 0.000000 6.937012 6.172323 4.780157 4.502441 2.087080 4.774274 3.452799 2.195839 3.917137 3.039401 4.339938 3.321764 1.095509 5.399498 4.539514 3.415672 5.513654 5.867428 6.192328 5.618553 8.278057 5.453152 0.000000 9.382445 7.096295 7.588737 4.507085 4.769028 2.090282 4.324982 3.025284 5.507512 2.197534 3.461788 5.620803 3.410554 6.833139 7.073456 1.095795 3.918434 8.134006 8.028812 3.321831 10.564480 5.505579 3.000521 0.000000 9.510511 5.077875 9.062516 2.922737 6.849389 3.448734 4.224146 4.526263 5.455335 3.484621 2.202340 6.631220 5.934429 5.793974 7.972393 3.915960 1.093487 8.154165 7.242220 2.186272 10.109357 2.988048 6.500398 5.009986 0.000000 2.780660 2.616205 4.593390 5.164652 5.404324 9.275571 4.688107 5.960265 3.491982 6.997220 6.554930 4.031966 6.200302 2.172587 3.562108 8.408472 7.652935 2.177433 1.094083 8.920496 2.606741 4.710579 7.263081 8.973347 7.684013 0.000000 11.284409 7.301021 10.318771 4.701286 7.715513 2.091482 5.654099 5.290239 7.052101 3.858713 3.400048 7.927689 6.502654 7.770259 9.403277 3.312469 2.177481 9.913182 9.222216 1.095475 12.086793 5.166444 6.666745 4.176797 2.521641 9.828649 0.000000 2.050845 6.232564 4.532974 8.428240 6.896445 12.210143 7.555988 8.474768 6.148793 9.791771 9.728889 5.805033 8.127205 5.393431 4.444122 11.121347 10.984085 3.304832 3.939857 12.121007 1.098068 8.199652 8.983464 11.416465 11.181936 3.701135 13.116967 0.000000 2.130357 4.910121 4.667600 7.282520 6.484106 11.231592 6.585219 7.665766 5.243206 8.869903 8.628746 5.239334 7.562180 4.253916 4.159215 10.243440 9.803929 2.758484 2.864906 11.009825 1.105732 6.937701 8.519506 10.662542 9.906041 2.400857 11.959418 1.809187 0.000000 2.130164 4.910820 4.667130 7.282229 6.481074 11.230447 6.583936 7.663589 5.241933 8.868245 8.628165 5.237197 7.559103 4.253729 4.157967 10.241656 9.803990 2.757806 2.864953 11.009504 1.105754 6.938134 8.515869 10.660164 9.906843 2.401875 11.959474 1.809158 1.812612 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H9N3O3</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="4.841995"
                                 y3="0.111572"
                                 z3="-0.001234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.825321"
                                 y3="-2.598699"
                                 z3="0.000916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.316201"
                                 y3="2.313028"
                                 z3="-0.006197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.654987"
                                 y3="-1.331254"
                                 z3="-0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.495975"
                                 y3="2.264592"
                                 z3="0.002091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.402243"
                                 y3="0.579199"
                                 z3="-0.000766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.798981"
                                 y3="-0.238988"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.571522"
                                 y3="0.975113"
                                 z3="0.002401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.613225"
                                 y3="-0.20427"
                                 z3="0.000772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.969816"
                                 y3="0.56807"
                                 z3="0.001539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.980577"
                                 y3="-0.873815"
                                 z3="-0.000436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.208215"
                                 y3="1.090758"
                                 z3="0.00054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.864697"
                                 y3="2.200653"
                                 z3="0.003524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.412353"
                                 y3="-1.453479"
                                 z3="0.000867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.710665"
                                 y3="1.211234"
                                 z3="-0.002277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.212988"
                                 y3="1.243693"
                                 z3="0.001279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.198984"
                                 y3="-1.57987"
                                 z3="-0.002512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.48675"
                                 y3="-0.10267"
                                 z3="-0.000629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.866038"
                                 y3="-1.336803"
                                 z3="0.000834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.37438"
                                 y3="-0.795877"
                                 z3="-0.002678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.728832"
                                 y3="-1.065331"
                                 z3="0.001742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.288632"
                                 y3="-2.289005"
                                 z3="-0.000669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.387723"
                                 y3="3.163244"
                                 z3="0.005254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.27249"
                                 y3="2.337871"
                                 z3="0.002592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.252022"
                                 y3="-2.672069"
                                 z3="-0.004035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.421936"
                                 y3="-2.279137"
                                 z3="0.002056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.356014"
                                 y3="-1.282145"
                                 z3="-0.00436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.745762"
                                 y3="-0.651077"
                                 z3="0.001341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.562984"
                                 y3="-1.678694"
                                 z3="-0.903202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.562045"
                                 y3="-1.674447"
                                 z3="0.909405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 9 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.17879999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9N3O3/c1-21-11-4-10(19)12-13-8(6-17-14(12)15(11)20)7-5-16-3-2-9(7)18-13/h2-6,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,19,16,13,10,8,11,14,18,9,7,12,15,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1,20.1/rA:30OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s4s10;s5s9;s5s8;s2s9;s3s12;s6s10;s11;s1s15;s14s18;s6s17;s1;s4;s13;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8870516 0.1674895 0.1410180</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= 10440 NPrTT= 55083 LenC2= 8903 LenP2D= 29406.</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= 228 RedAO= T EigKep= 2.24D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30.</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">-965.439766960890</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.499425436888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059658475998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.612190238296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112764801409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.463550035253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.148640203043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.418424991751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.954874956497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.611685511792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193260520041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.633396997205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021711485413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.696694759391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063297762187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.700664262363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003969502971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701234869078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000570606715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701315942255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081073177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701319322679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003380424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701244172281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000075150397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701243947849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000224432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701244488452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000540603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701244571656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701244641457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701244648177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701244648481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701244648571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.701244648600</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">-965.701244649</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.613293971805e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.279904010530e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.838981058233e+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=346956721.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177670 IEndB=      177670 NGot=   402653184 MDV=    61700844</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61700844 LenY=    61648419</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=  26106 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652652 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=346788218.</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= 26106 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.21D-14 1.08D-09 XBig12= 1.42D+03 1.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.21D-14 1.08D-09 XBig12= 4.62D+02 3.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.21D-14 1.08D-09 XBig12= 3.88D+00 1.85D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.21D-14 1.08D-09 XBig12= 4.01D-03 6.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.21D-14 1.08D-09 XBig12= 1.23D-06 9.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.21D-14 1.08D-09 XBig12= 1.14D-10 8.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.21D-14 1.08D-09 XBig12= 1.88D-14 1.21D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 471 with 93 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 218.64 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">375.590 20.689 203.081 0.002 0.029 77.251</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">760.861 146.559 586.320 -0.158 -0.029 119.951</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">PT2177.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-23T09:38:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.15783 -0.09157 -0.08828 -0.05708 -0.04015 -0.02083 0.01217 0.02723 0.06174 0.06783 0.08364 0.08369 0.08827 0.09402 0.11041 0.11795 0.12160 0.12458 0.13150 0.14379 0.14686 0.14992 0.15845 0.16828 0.17221 0.18515 0.18917 0.20082 0.20515 0.20950 0.20993 0.22637 0.23126 0.24403 0.24922 0.24956 0.25382 0.25891 0.27248 0.27444 0.27727 0.29019 0.29177 0.29613 0.30104 0.31150 0.31426 0.31542 0.32261 0.32641 0.33104 0.33871 0.34950 0.35234 0.36410 0.36974 0.38063 0.38618 0.38672 0.39329 0.39523 0.39683 0.40760 0.42442 0.42792 0.43176 0.44415 0.44639 0.46116 0.46710 0.48675 0.50291 0.51121 0.51926 0.53348 0.53880 0.56027 0.56220 0.56365 0.56954 0.59366 0.60142 0.61563 0.63299 0.63475 0.64611 0.66461 0.66950 0.68936 0.69441 0.71271 0.71904 0.73039 0.75606 0.77322 0.79036 0.79254 0.83217 0.83278 0.84761 0.85590 0.87039 0.88794 0.89798 0.91097 0.93159 0.93492 0.95776 0.96599 0.97861 1.00198 1.02731 1.02737 1.04055 1.05301 1.07204 1.08194 1.09057 1.10508 1.14119 1.15730 1.17864 1.18434 1.21467 1.22497 1.25253 1.28350 1.30988 1.34317 1.43399 1.48886 1.51675 1.64769 1.71238 1.77727 22.23145 22.43536 22.47849 22.48590 22.51076 22.53092 22.56178 22.56678 22.59299 22.62911 22.65378 22.67539 22.70005 22.73965 22.77927 31.48306 31.50912 31.53723 41.50589 41.52301 41.55282</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.190835 -0.276894 -0.107183 -0.447048 0.037635 -0.009514 0.187479 0.217629 0.217010 0.164240 0.267806 -0.152710 -0.518138 0.088027 -0.021871 -0.468172 -0.299041 0.252006 -0.487973 -0.324857 -0.533104 0.373518 0.268256 0.258312 0.248112 0.275026 0.248123 0.262358 0.235898 0.235908</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.190835 -0.276894 -0.107183 -0.073530 0.037635 -0.009514 0.187479 0.217629 0.217010 0.164240 0.267806 -0.152710 -0.249881 0.088027 -0.021871 -0.209860 -0.050929 0.252006 -0.212948 -0.076735 0.201059</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">6.90146537e-01 -2.12743078e+00 3.65743208e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.75590208e+02 2.06889496e+01 2.03081119e+02 2.22558692e-03 2.89470488e-02 7.72514049e+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">-5.2176 -5.0185 -2.1633 0.0001 0.0006 0.0009 36.1633 56.6949 97.2735</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">36.1540 56.6920 97.2729 114.4045 126.7217 143.0139 172.6165 200.8471 211.2500 243.4938 244.4255 294.1476 305.4613 317.2750 341.2673 402.5508 410.1687 437.8746 469.7871 472.3062 500.2383 508.9369 525.8430 565.8714 597.5178 622.9079 630.1529 681.0775 717.9180 723.0862 752.7364 758.8392 773.5549 785.9852 827.4563 841.9255 844.7751 874.8156 886.3711 890.2534 925.3129 941.6695 943.7480 957.0022 1009.0353 1032.6350 1054.0693 1111.6216 1151.4949 1166.1127 1191.4805 1205.2957 1211.8760 1241.6590 1253.5080 1308.4998 1316.5687 1326.8220 1332.1578 1356.6539 1375.8589 1398.4072 1411.0709 1430.2200 1441.0199 1461.3039 1464.7652 1468.2615 1513.8666 1541.7536 1564.2487 1580.3806 1594.8481 1609.2135 1626.2929 2979.2685 3076.1496 3132.3857 3138.3992 3141.6589 3149.2120 3165.6424 3168.8609 3502.8836</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">5.7656 8.2435 6.5699 5.7341 4.4892 4.8168 2.7200 4.0677 4.0226 8.1902 1.5530 7.9159 5.1014 6.2211 8.4361 7.7347 3.6304 10.0421 3.5843 5.9325 6.8956 8.4821 5.8943 8.4071 4.5107 8.5080 7.3392 7.2131 4.4122 5.6226 1.2326 6.5553 5.3703 3.5702 1.4035 5.0065 2.1021 7.4854 5.7685 3.8832 1.4560 1.5751 6.1053 1.4557 3.1460 6.1128 2.9692 1.2642 1.4314 2.3779 2.4729 2.6669 2.1697 2.5693 4.6266 6.6446 2.9302 1.6531 2.1197 3.2643 5.9697 3.6371 3.4808 1.2119 2.6903 3.1513 1.1904 1.0485 7.1231 7.9531 7.4754 9.7595 7.4642 7.5507 9.4958 1.0321 1.1046 1.0915 1.0922 1.0902 1.1011 1.0914 1.0975 1.0817</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0044 0.0156 0.0366 0.0442 0.0425 0.0580 0.0478 0.0967 0.1058 0.2861 0.0547 0.4035 0.2804 0.3690 0.5789 0.7385 0.3599 1.1344 0.4661 0.7797 1.0167 1.2944 0.9603 1.5861 0.9489 1.9450 1.7171 1.9714 1.3398 1.7321 0.4115 2.2240 1.8934 1.2995 0.5662 2.0909 0.8839 3.3752 2.6702 1.8133 0.7345 0.8229 3.2038 0.7855 1.8872 3.8405 1.9437 0.9204 1.1182 1.9052 2.0684 2.2827 1.8775 2.3339 4.2832 6.7029 2.9925 1.7146 2.2163 3.5398 6.6581 4.1906 4.0834 1.4606 3.2914 3.9648 1.5047 1.3318 9.6183 11.1382 10.7769 14.3615 11.1859 11.5204 14.7973 5.3975 6.1585 6.3100 6.3381 6.3399 6.4341 6.4439 6.4933 7.8201</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">1.8079 1.5270 3.2594 0.2770 0.0976 0.8804 5.6269 8.8973 0.1317 2.1899 0.8982 2.5655 0.0020 1.0893 21.1974 1.1012 3.9841 3.9372 1.5940 3.7800 6.9344 14.3189 1.4860 0.3999 10.1976 4.1835 5.6273 4.9438 10.4650 7.1099 70.1124 2.9304 10.1771 7.9837 79.0122 17.2564 11.5911 12.4752 0.1611 21.7904 3.8753 8.2942 7.3833 0.8945 17.4973 90.0039 101.3911 0.0300 29.3000 17.4142 161.2059 233.2261 84.5847 23.0707 158.5767 32.8231 22.1685 29.7253 6.3166 0.2782 29.8803 175.3164 12.7928 12.2564 112.8656 4.2348 33.8714 18.1450 67.7756 31.4811 32.1112 207.9583 592.4128 1.1415 7.0627 41.1237 29.8680 6.8114 14.9254 10.5086 15.3227 6.7527 15.8220 115.7496</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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               <property>
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