<?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">000266292</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.85738"
                        y3="0.28601"
                        z3="-0.00282"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.89334"
                        y3="2.22195"
                        z3="0.00057"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.52122"
                        y3="0.8769"
                        z3="-0.00098"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.82554"
                        y3="-1.58718"
                        z3="0.00169"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.33104"
                        y3="-0.86503"
                        z3="0.00057"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.86589"
                        y3="1.00065"
                        z3="-0.00104"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.05919"
                        y3="-0.8959"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.72909"
                        y3="-0.71134"
                        z3="0.00034"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.23759"
                        y3="-1.68408"
                        z3="-0.00033"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.13981"
                        y3="0.51619"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.55302"
                        y3="0.34547"
                        z3="-0.00058"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.47705"
                        y3="-1.05932"
                        z3="-0.00072"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.38255"
                        y3="1.13028"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.95131"
                        y3="-1.40855"
                        z3="-0.00029"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.72944"
                        y3="0.69536"
                        z3="0.00076"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.1537"
                        y3="0.69878"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.15513"
                        y3="-0.70421"
                        z3="-0.00054"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.93599"
                        y3="1.39484"
                        z3="0.00052"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.47747"
                        y3="-1.49503"
                        z3="0.00055"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.44717"
                        y3="1.43943"
                        z3="-0.00045"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.18391"
                        y3="-2.77074"
                        z3="-0.00052"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.22601"
                        y3="1.11482"
                        z3="0.00066"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.40237"
                        y3="-1.64881"
                        z3="-0.0012"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.46924"
                        y3="2.22403"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9663"
                        y3="-2.4975"
                        z3="-0.00059"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.78224"
                        y3="1.23855"
                        z3="0.00129"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.11297"
                        y3="-1.23473"
                        z3="-0.00101"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.92643"
                        y3="2.48566"
                        z3="0.00088"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.83159"
                        y3="-2.61295"
                        z3="0.00016"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.61017"
                        y3="-2.58791"
                        z3="0.00085"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.37181"
                        y3="2.53925"
                        z3="-0.00018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C14H11N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16809999999987</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/C14H11N3O3/c18-10-12-3-1-11(2-4-12)9-15-16-13-5-7-14(8-6-13)17(19)20/h1-10,16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,9,10,12,13,19,20,8,16,7,11,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s2;s4;;s7;s7;s6;s9s11;s10s11;s8;s8;;s14s16;s15s16;s5s8;s3s16;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;/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-4920.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=000266292.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266292</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">6 6 20 5 7 29 19 11 9 10 14 15 19 12 21 13 22 12 13 23 24 17 25 18 26 17 18 20 27 28 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2222 1.2216 1.2124 1.3635 1.4141 1.0258 1.3081 1.4673 1.4177 1.4144 1.4071 1.4067 1.4767 1.388 1.088 1.3862 1.0924 1.4068 1.4092 1.0971 1.0972 1.3947 1.0891 1.3946 1.0919 1.403 1.4026 1.4905 1.0949 1.0909 1.1009 1.1024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">5 5 7 4 1 1 2 4 4 9 14 14 15 7 7 12 7 7 13 6 6 12 9 9 11 10 10 11 8 8 17 8 8 18 17 17 18 14 14 16 15 15 16 5 5 8 3 3 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">7 29 29 19 2 11 11 9 10 10 15 19 19 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 17 25 25 18 26 26 18 20 20 16 27 27 16 28 28 8 30 30 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">118.756 122.3173 118.9263 119.2301 124.4959 117.6954 117.8087 116.959 122.5318 120.5092 119.6887 118.245 122.0663 119.4721 120.9489 119.579 119.5639 119.9612 120.4748 119.6171 119.6367 120.7462 119.8468 120.7491 119.4041 119.8618 120.8281 119.3101 119.966 120.4919 119.5421 120.1166 119.819 120.0643 119.8116 119.737 120.4513 120.2726 120.6878 119.0396 120.1445 119.6009 120.2547 119.1576 125.7133 115.1291 122.5615 121.5627 115.8758</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">7 29 5 5 29 29 4 4 1 1 2 2 4 4 10 10 4 4 9 9 15 15 19 19 14 14 19 19 14 14 15 15 7 7 21 21 7 7 22 22 6 6 13 13 6 6 12 12 8 8 25 25 8 8 26 26 18 18 20 20 17 17 20 20 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">5 5 7 7 7 7 19 19 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 19 19 19 19 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">19 19 9 10 9 10 8 30 12 13 12 13 12 21 12 21 13 22 13 22 17 25 17 25 18 26 18 26 5 30 5 30 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 16 27 16 27 16 28 16 28 14 27 14 27 15 28 15 28 3 31 3 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-179.9378 -0.1569 179.9133 -0.1185 0.1248 -179.907 -179.9552 0.0341 -0.0688 179.9307 179.9217 -0.0789 179.9561 -0.0426 -0.0128 179.9885 -179.9538 0.0461 0.0133 -179.9867 -0.0017 179.9984 179.9986 -0.0012 0.0012 -179.9976 -179.9991 0.002 -179.9713 0.0383 0.029 -179.9613 0.0065 -179.9972 -179.9948 0.0015 -0.0076 179.9923 179.9924 -0.0077 179.9985 0.0022 -0.0009 -179.9972 -179.9979 0.0022 0.0015 -179.9984 0.0003 179.9988 -179.9998 -0.0013 0.0007 -179.9984 179.9995 0.0005 0.0016 -179.997 -179.9985 0.0029 -0.0021 179.997 179.998 -0.003 -0.0022 179.9963 179.9977 -0.0038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">159</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10153 NPrTT= 53103 LenC2= 7974 LenP2D= 25939.</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= 222 RedAO= T EigKep= 4.58D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 7 out of a maximum of 159</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="87">0.00802 0.00891 0.00894 0.01074 0.01505 0.01598 0.01631 0.01671 0.01724 0.01742 0.01777 0.01782 0.01914 0.02014 0.02022 0.02028 0.02064 0.02066 0.02090 0.02090 0.02097 0.02107 0.02116 0.02117 0.02148 0.02157 0.02907 0.09501 0.14809 0.15542 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16025 0.16085 0.19710 0.21847 0.22000 0.22002 0.22069 0.22342 0.22972 0.23072 0.23932 0.24849 0.24959 0.25000 0.25000 0.25027 0.25423 0.27166 0.32279 0.33064 0.33643 0.33827 0.33998 0.34033 0.34250 0.34544 0.34596 0.34704 0.34766 0.34968 0.35156 0.40240 0.41235 0.41304 0.41637 0.43118 0.43421 0.43667 0.43952 0.44792 0.45239 0.45597 0.45961 0.47189 0.49613 0.55067 0.65550 0.72291 0.94548 0.97807</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17219758D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00089924 0.00000204 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000229 0.00000131 0.00000131</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.44795 2.44690 2.38371 2.58859 2.64754 1.94909 2.49848 2.78123 2.69288 2.69146 2.69800 2.69627 2.76353 2.64925 2.07228 2.64897 2.06305 2.67293 2.67483 2.06514 2.06564 2.65119 2.07285 2.65133 2.06721 2.68615 2.68972 2.80139 2.06983 2.07349 2.09501 2.11572 2.11536 2.10286 2.06496 2.05833 2.16070 2.06085 2.06163 2.06973 2.11749 2.09596 2.07821 2.07492 2.13005 2.09747 2.09563 2.09009 2.08933 2.07707 2.11678 2.08002 2.08407 2.11909 2.07818 2.12294 2.08207 2.08634 2.11841 2.07843 2.10669 2.08319 2.09331 2.09581 2.07325 2.11413 2.08506 2.10821 2.08992 2.09508 2.12210 2.06601 2.10552 2.09536 2.08231 2.11969 2.12377 2.03972 2.17517 2.10473 2.00329 -3.14159 0.00007 -3.14155 0.00006 -0.00002 3.14159 3.14144 0.00003 0.00005 3.14158 -3.14147 0.00006 -3.14159 0.00003 -0.00001 -3.14157 3.14158 -0.00004 0.00000 3.14157 0.00000 -3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 -3.14150 -0.00008 0.00009 3.14151 0.00001 -3.14157 3.14158 0.00000 0.00001 -3.14158 -3.14156 0.00003 3.14152 -0.00009 -0.00001 3.14157 -3.14153 0.00007 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00049 3.14112 -3.14111 -0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">0.00008 0.00010 0.00006 0.00015 -0.00006 -0.00003 -0.00020 -0.00027 0.00013 -0.00002 0.00010 0.00010 0.00013 -0.00003 0.00008 0.00002 -0.00001 0.00021 0.00021 0.00004 0.00004 0.00021 0.00009 0.00018 0.00002 0.00014 0.00010 0.00016 0.00003 0.00009 -0.00001 0.00015 0.00005 0.00002 -0.00007 0.00004 0.00000 -0.00002 0.00002 0.00006 -0.00005 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00011 0.00010 -0.00021 0.00010 -0.00005 -0.00004 0.00012 -0.00005 -0.00007 -0.00002 0.00005 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00008 0.00005 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00012 -0.00014 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">-0.00011 -0.00011 -0.00008 -0.00005 0.00003 -0.00001 -0.00007 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00007 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00007 0.00000 0.00000 -0.00001 -0.00003 -0.00009 0.00008 0.00001 -0.00013 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00005 -0.00010 0.00006 -0.00003 -0.00003 0.00006 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00008 0.00012 -0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00020 0.00020 -0.00021 -0.00021 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 -0.00001 0.00001 -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 0.00002 -0.00002 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">0.00019 0.00022 0.00009 0.00033 -0.00017 -0.00006 -0.00023 -0.00121 0.00028 -0.00002 0.00017 0.00020 0.00027 -0.00013 0.00020 -0.00006 -0.00001 0.00049 0.00050 0.00012 0.00012 0.00038 0.00023 0.00030 0.00007 0.00028 0.00019 0.00029 0.00007 0.00022 -0.00004 0.00034 0.00022 0.00011 -0.00032 0.00026 -0.00015 0.00000 0.00015 0.00022 -0.00016 -0.00006 0.00011 -0.00013 0.00003 -0.00002 0.00018 -0.00016 -0.00006 0.00017 -0.00011 0.00044 0.00037 -0.00081 0.00043 -0.00023 -0.00020 0.00051 -0.00020 -0.00031 -0.00009 0.00024 -0.00015 0.00004 0.00015 -0.00019 0.00013 -0.00029 0.00016 -0.00005 -0.00012 0.00017 -0.00013 -0.00006 0.00019 0.00002 0.00008 -0.00009 -0.00004 0.00071 -0.00066 -0.00003 -0.00007 -0.00003 -0.00004 0.00001 0.00000 0.00033 -0.00008 0.00006 0.00013 -0.00018 -0.00011 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00020 0.00019 -0.00019 0.00020 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00007 0.00008 0.00000 0.00001 -0.00006 -0.00007 0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00003 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00010 0.00005 -0.00005 -0.00001 -0.00011 -0.00007 -0.00409 0.00390 -0.00403 0.00395</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">0.00009 0.00011 0.00001 0.00028 -0.00014 -0.00008 -0.00030 -0.00123 0.00027 -0.00005 0.00014 0.00017 0.00034 -0.00014 0.00018 -0.00008 -0.00001 0.00051 0.00053 0.00013 0.00012 0.00039 0.00022 0.00031 0.00006 0.00026 0.00018 0.00036 0.00008 0.00022 -0.00005 0.00031 0.00012 0.00019 -0.00031 0.00012 -0.00016 0.00000 0.00016 0.00019 -0.00014 -0.00005 0.00011 -0.00016 0.00004 -0.00003 0.00020 -0.00016 -0.00007 0.00018 -0.00011 0.00049 0.00042 -0.00091 0.00049 -0.00026 -0.00023 0.00057 -0.00022 -0.00034 -0.00011 0.00027 -0.00017 0.00004 0.00017 -0.00021 0.00012 -0.00032 0.00020 -0.00003 -0.00015 0.00018 -0.00013 -0.00008 0.00021 -0.00006 0.00019 -0.00013 -0.00007 0.00072 -0.00068 -0.00002 -0.00008 -0.00004 -0.00005 0.00001 0.00000 0.00032 -0.00008 0.00026 0.00033 -0.00039 -0.00032 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00019 0.00019 -0.00018 0.00020 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00007 0.00008 -0.00001 0.00001 -0.00006 -0.00007 0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00003 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00010 0.00005 -0.00005 -0.00001 -0.00011 -0.00007 -0.00408 0.00388 -0.00402 0.00394</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.44804 2.44701 2.38372 2.58887 2.64740 1.94901 2.49818 2.78001 2.69315 2.69141 2.69814 2.69644 2.76387 2.64911 2.07247 2.64889 2.06304 2.67344 2.67536 2.06527 2.06576 2.65158 2.07307 2.65164 2.06727 2.68640 2.68990 2.80174 2.06990 2.07371 2.09496 2.11603 2.11548 2.10305 2.06465 2.05845 2.16054 2.06086 2.06179 2.06993 2.11735 2.09591 2.07833 2.07476 2.13010 2.09743 2.09583 2.08992 2.08927 2.07725 2.11667 2.08051 2.08449 2.11818 2.07868 2.12268 2.08183 2.08691 2.11819 2.07808 2.10658 2.08346 2.09314 2.09585 2.07342 2.11392 2.08518 2.10788 2.09012 2.09505 2.12195 2.06619 2.10539 2.09528 2.08252 2.11963 2.12396 2.03959 2.17510 2.10545 2.00261 3.14157 -0.00001 -3.14158 0.00001 0.00000 3.14159 -3.14142 -0.00005 0.00031 -3.14128 3.14132 -0.00026 -3.14158 0.00001 0.00001 -3.14158 3.14158 -0.00001 -0.00001 3.14158 -0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14150 0.00011 -0.00010 -3.14148 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00001 3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 -0.00001 -3.14156 3.14157 0.00003 0.00003 3.14158 -3.14156 -0.00001 0.00004 3.14159 -3.14150 0.00005 -0.00005 3.14158 3.14149 -0.00006 -0.00358 -3.13818 3.13806 0.00346</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">0.000272 0.000067 0.006567 0.000899</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">-1.274164e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">6 6 20 5 7 29 19 11 9 10 14 15 19 12 21 13 22 12 13 23 24 17 25 18 26 17 18 20 27 28 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2954 1.2948 1.2614 1.3698 1.401 1.0314 1.3221 1.4718 1.425 1.4243 1.4277 1.4268 1.4624 1.4019 1.0966 1.4018 1.0917 1.4145 1.4155 1.0928 1.0931 1.4029 1.0969 1.403 1.0939 1.4214 1.4233 1.4824 1.0953 1.0972 1.1086 1.1196</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">5 5 7 4 1 1 2 4 4 9 14 14 15 7 7 12 7 7 13 6 6 12 9 9 11 10 10 11 8 8 17 8 8 18 17 17 18 14 14 16 15 15 16 5 5 8 3 3 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">7 29 29 19 2 11 11 9 10 10 15 19 19 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 17 25 25 18 26 26 18 20 20 16 27 27 16 28 28 8 30 30 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">121.201 120.4853 118.3137 117.9334 123.799 118.0781 118.1229 118.5871 121.3232 120.0897 119.0728 118.8841 122.0431 120.1759 120.0709 119.7532 119.7099 119.0073 121.2828 119.1766 119.4086 121.4148 119.071 121.6353 119.2937 119.5386 121.3762 119.0852 120.7045 119.3578 119.9378 120.081 118.7883 121.1308 119.4652 120.7913 119.7434 120.0392 121.5873 118.3735 120.6373 120.0553 119.3074 121.4493 121.6831 116.8676 124.6281 120.5919 114.78</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">7 29 5 5 29 29 4 4 1 1 2 2 4 4 10 10 4 4 9 9 15 15 19 19 14 14 19 19 14 14 15 15 7 7 21 21 7 7 22 22 6 6 13 13 6 6 12 12 8 8 25 25 8 8 26 26 18 18 20 20 17 17 20 20 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">5 5 7 7 7 7 19 19 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 19 19 19 19 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">19 19 9 10 9 10 8 30 12 13 12 13 12 21 12 21 13 22 13 22 17 25 17 25 18 26 18 26 5 30 5 30 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 16 27 16 27 16 28 16 28 14 27 14 27 15 28 15 28 3 31 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">180.0001 0.0039 -179.9974 0.0034 -0.0011 179.9997 -180.0085 0.0017 0.0029 -180.001 180.0072 0.0033 -179.9996 0.0019 -0.0004 -179.9988 179.999 -0.0023 -0.0002 179.9984 0.0002 -179.9999 179.9998 -0.0004 -0.0002 180.0002 180.0003 0.0007 180.0054 -0.0043 0.0049 -180.0048 0.0007 -179.9985 -180.0009 -0.0001 0.0005 -179.9995 -179.9981 0.0019 179.9957 -0.0051 -0.0003 179.9989 -179.9963 0.0037 -0.0003 -180.0002 -0.0001 -180.0003 180.0001 -0.0002 0.0 180.0002 -180.0005 -0.0002 -0.0001 180.0001 -180.0006 -0.0004 0.0002 180.0 180.0007 0.0005 0.0283 -180.0269 180.0278</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.857377"
                                 y3="0.28601"
                                 z3="-0.002817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.893339"
                                 y3="2.221946"
                                 z3="0.000574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.521223"
                                 y3="0.876904"
                                 z3="-0.000984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.825541"
                                 y3="-1.587177"
                                 z3="0.00169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.331037"
                                 y3="-0.865033"
                                 z3="0.000565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.865891"
                                 y3="1.000653"
                                 z3="-0.001035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.059191"
                                 y3="-0.895902"
                                 z3="0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.729094"
                                 y3="-0.711336"
                                 z3="0.000341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.237587"
                                 y3="-1.684083"
                                 z3="-0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.139814"
                                 y3="0.516188"
                                 z3="0.000351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.553025"
                                 y3="0.345473"
                                 z3="-0.000584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.477047"
                                 y3="-1.059317"
                                 z3="-0.000719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.382548"
                                 y3="1.130283"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.951305"
                                 y3="-1.408551"
                                 z3="-0.000291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.729439"
                                 y3="0.695356"
                                 z3="0.000759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.153697"
                                 y3="0.698778"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.155134"
                                 y3="-0.704209"
                                 z3="-0.000536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.935986"
                                 y3="1.39484"
                                 z3="0.000522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.477465"
                                 y3="-1.495029"
                                 z3="0.000551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.447168"
                                 y3="1.439428"
                                 z3="-0.000449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.183908"
                                 y3="-2.770742"
                                 z3="-0.000519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.22601"
                                 y3="1.114825"
                                 z3="0.000655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.402367"
                                 y3="-1.648809"
                                 z3="-0.001197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.469241"
                                 y3="2.224025"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.966304"
                                 y3="-2.4975"
                                 z3="-0.000594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.782236"
                                 y3="1.238551"
                                 z3="0.001289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.112973"
                                 y3="-1.234731"
                                 z3="-0.001008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.926434"
                                 y3="2.485661"
                                 z3="0.000877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.831585"
                                 y3="-2.612948"
                                 z3="0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.610167"
                                 y3="-2.587907"
                                 z3="0.000852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.371806"
                                 y3="2.539253"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H11N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16809999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O3/c18-10-12-3-1-11(2-4-12)9-15-16-13-5-7-14(8-6-13)17(19)20/h1-10,16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,9,10,12,13,19,20,8,16,7,11,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s2;s4;;s7;s7;s6;s9s11;s10s11;s8;s8;;s14s16;s15s16;s5s8;s3s16;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2514206 0.0927913 0.0863859</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.8660 -37.8525 0.0289 45.8974 -106.6906 0.1878 -11.5795 4.9012 -0.0070 0.0310</array>
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                  </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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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.065814"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 z3="-0.000297">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="-0.829336"
                                 y3="-1.476421"
                                 z3="-0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="-0.733192"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 z3="-0.000349">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H11N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16809999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O3/c18-10-12-3-1-11(2-4-12)9-15-16-13-5-7-14(8-6-13)17(19)20/h1-10,16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,9,10,12,13,19,20,8,16,7,11,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s2;s4;;s7;s7;s6;s9s11;s10s11;s8;s8;;s14s16;s15s16;s5s8;s3s16;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.284912 0.000000 14.725178 13.837465 0.000000 6.384308 6.397431 8.822429 0.000000 7.381834 7.027908 7.531757 1.369823 0.000000 1.295400 1.294842 13.682573 5.677916 6.514088 0.000000 5.019026 5.019050 9.925648 1.401019 2.414056 4.277256 0.000000 9.792482 9.268391 5.155292 3.671017 2.429864 8.872846 4.843554 0.000000 4.173907 4.801711 11.224540 2.429834 3.697143 3.770342 1.425008 6.087424 0.000000 4.808179 4.179980 9.924440 2.462938 2.851423 3.776641 1.424260 5.119510 2.468653 0.000000 2.374628 2.374714 12.351841 4.206190 5.070430 1.471764 2.805491 7.455374 2.427567 2.434113 0.000000 2.772554 3.651303 12.371905 3.715453 4.863062 2.489272 2.450390 7.291008 1.401925 2.843829 1.414452 0.000000 3.654370 2.778638 11.204579 3.733132 4.252292 2.493085 2.443860 6.502533 2.833470 1.401776 1.415457 2.468056 0.000000 11.081526 10.660358 4.332833 4.793655 3.705564 10.213897 6.078041 1.427721 7.218941 6.492173 8.775567 8.496162 7.886115 0.000000 9.849700 8.998361 4.881676 4.279666 2.910361 8.801535 5.169300 1.426804 6.544584 5.044515 7.475222 7.580082 6.328224 2.460462 0.000000 12.293405 11.440946 2.431853 6.461449 5.140132 11.256324 7.514708 2.843523 8.837133 7.493992 9.920252 9.955544 8.783592 2.446498 2.455542 0.000000 12.251202 11.656987 2.932597 6.079163 4.886858 11.315267 7.297949 2.460116 8.508265 7.547166 9.908507 9.741194 8.912458 1.402948 2.837686 1.421447 0.000000 11.149306 10.159767 3.689332 5.679879 4.311549 10.058760 6.558617 2.451730 7.942556 6.343812 8.777174 8.952467 7.568401 2.823993 1.403023 1.423337 2.456991 0.000000 8.617575 8.346538 6.588095 2.306786 1.322139 7.800517 3.601552 1.462399 4.735384 4.172794 6.343942 6.008173 5.572865 2.488789 2.527540 4.305466 3.782740 3.803264 0.000000 13.643590 12.669844 1.261403 7.928968 6.594759 12.567147 8.945278 4.325881 10.287552 8.835411 11.269312 11.374302 10.078704 3.807825 3.805279 1.482429 2.524977 2.513383 5.787894 0.000000 4.832259 5.773423 11.416305 2.659771 4.027951 4.653269 2.190709 6.266321 1.096604 3.462153 3.423954 2.166520 3.930062 7.240931 6.938276 9.091718 8.594603 8.339301 4.830361 10.567018 0.000000 5.785812 4.853914 9.029288 2.692897 2.515233 4.668587 2.174479 4.465516 3.450355 1.091717 3.434411 3.935278 2.178559 5.883872 4.159302 6.612601 6.811028 5.390371 3.784749 7.900171 4.354032 0.000000 2.426029 3.973235 13.368799 4.610074 5.838741 2.687226 3.452446 8.251543 2.183303 3.936231 2.169692 1.092823 3.448152 9.401795 8.616907 10.964389 10.683938 9.999304 6.916764 12.397723 2.519421 5.027825 0.000000 3.975649 2.431592 11.423663 4.637534 4.934431 2.689442 3.446043 7.003298 3.926087 2.180682 2.168546 3.446746 1.093087 8.420854 6.613280 9.040707 9.331619 7.739769 6.247630 10.246456 5.022685 2.537785 4.331490 0.000000 11.240410 11.037964 5.013515 4.858118 4.011087 10.473417 6.228288 2.185671 7.214031 6.862431 9.009309 8.559371 8.263356 1.096905 3.452932 3.441356 2.169670 3.920878 2.691512 4.692227 7.069429 6.403082 9.383398 8.908895 0.000000 8.978498 7.997124 5.840649 3.907475 2.592382 7.879191 4.541326 2.176171 5.959315 4.180838 6.609791 6.862659 5.388484 3.446361 1.093919 3.453580 3.931458 2.179928 2.743909 4.691581 6.500903 3.210634 7.930832 5.588813 4.348842 0.000000 13.238442 12.712670 2.618749 6.978946 5.856927 12.335030 8.250283 3.462495 9.404748 8.579786 10.912949 10.677109 9.956683 2.185807 3.932642 2.167939 1.095306 3.440009 4.672932 2.718532 9.407657 7.876740 11.587567 10.404565 2.524147 5.026509 0.000000 11.378629 10.184808 3.976875 6.347478 4.987169 10.223123 7.059072 3.447904 8.475307 6.630560 9.031660 9.367867 7.737316 3.921182 2.171276 2.181458 3.448043 1.097241 4.695032 2.716051 8.981826 5.597545 10.441703 7.754037 5.018080 2.518143 4.338465 0.000000 6.755638 7.071983 9.100893 1.031413 2.091353 6.217249 2.097003 3.989170 2.594880 3.381506 4.768353 3.991794 4.539170 4.874740 4.866658 6.832693 6.242601 6.233243 2.527899 8.315029 2.375868 3.716741 4.711693 5.515602 4.704301 4.679160 7.034220 7.009808 0.000000 8.923020 8.918509 6.987335 2.560043 2.125280 8.237280 3.960046 2.198424 4.838792 4.824612 6.765521 6.204112 6.190556 2.665890 3.497659 4.889445 4.066815 4.649735 1.108631 6.348219 4.679118 4.633433 6.997647 6.979611 2.394550 3.837871 4.767651 5.623308 2.309961 0.000000 13.722778 12.576642 2.069315 8.333317 6.968673 12.588865 9.222361 4.894551 10.609313 8.939295 11.361708 11.603114 10.097615 4.646375 4.067839 2.200536 3.490794 2.666863 6.338041 1.119589 10.992716 7.937505 12.657160 10.145369 5.616883 4.761693 3.819116 2.393598 8.833143 7.032281 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3159222 0.0890637 0.0834179</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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10153 NPrTT= 53103 LenC2= 7917 LenP2D= 25704.</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= 222 RedAO= T EigKep= 4.75D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31.</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">-928.304571109531</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.652820360763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.651750748768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.074862269928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.577958090835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.536454008754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.461591738826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.681959511421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145505502668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.701912771543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019953260122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.709224200717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007311429174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.712752611159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003528410442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713696682338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000944071179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713764656539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067974201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713850873407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086216868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713882159939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031286531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713896396456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014236517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713912777197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016380742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713911712910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001064287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713913245987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001533077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713913287154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713913328369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713913357745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713913359661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713913359722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.713913359728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-928.713913360</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.254787506872e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.771517601690e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.614977545080e+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=312081681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169128 IEndB=      169128 NGot=   402653184 MDV=    96116176</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116176 LenY=    96066451</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=  24753 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">8.09311789e-01 -1.72854275e+00 2.41735301e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.077832089 -0.058864334 -0.000146015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000265178 0.097807511 0.000114093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067094448 -0.029060737 -0.000031748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010024077 0.014818433 -0.000139778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005730472 -0.001600762 0.000073606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062439525 -0.031834827 0.000036638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009769239 -0.016806610 0.000056630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018569382 -0.013565291 -0.000015512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003992767 0.001642686 0.000006167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014361547 0.000383160 0.000004476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010960510 -0.003696216 0.000003826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016245923 -0.003467578 -0.000026789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010445459 0.011986356 -0.000006544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007606126 -0.003749331 -0.000001964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006620926 0.011932841 0.000005223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011626691 0.010116425 -0.000000910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007931567 -0.012164881 -0.000003193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006050949 0.007078498 0.000003594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019359785 0.008703297 -0.000004563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058190916 0.014776863 0.000024923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001578933 -0.005376758 0.000008212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000493819 -0.002113363 0.000006605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001424228 0.002224376 -0.000002913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000554794 -0.002527668 -0.000002660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001160961 -0.005155971 -0.000001231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002059187 -0.001233654 0.000000148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001061591 0.001163002 -0.000001986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001126192 0.004323661 -0.000000048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000778741 -0.003179345 0.000033581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005147045 -0.004495533 0.000003274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003238706 0.011935751 0.000004858</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.097807511</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019854867</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">-928.733706601771</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733777499341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070897570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733760421978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017077362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782039724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021617746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782539948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000500224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782631485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782812351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782820180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782820814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782820841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782820844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-928.733782821</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.244445486822e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.737122175614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.598395303772e+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=312081681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169128 IEndB=      169128 NGot=   402653184 MDV=    96116176</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116176 LenY=    96066451</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=  24753 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="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 04:08:09 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.198101 -0.195481 -0.172200 -0.436085 0.027601 0.033737 0.512535 0.473667 -0.410753 -0.334451 0.348562 -0.343983 -0.339439 -0.388970 -0.364233 0.387274 -0.369371 -0.382524 -0.409130 -0.214534 0.236479 0.275080 0.282848 0.283720 0.233524 0.263333 0.274606 0.242209 0.286357 0.222374 0.175351</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.222531 -0.219993 -0.205526 -0.426074 0.015852 0.019366 0.504898 0.471929 -0.396961 -0.339300 0.387276 -0.340007 -0.336442 -0.374688 -0.361545 0.390167 -0.359842 -0.366718 -0.396009 -0.203958 0.231911 0.277530 0.287765 0.286877 0.229762 0.264391 0.275601 0.238289 0.285201 0.213411 0.169371</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.65878559e-01 -1.74607805e+00 3.12312758e-04</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.7240 0.0010 0.0045</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-66.3259 44.5759 21.7500 14.7240 0.0010 0.0045</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.3012 -32.7625 0.0216 46.9248 -108.5494 0.0778 -10.8123 4.7113 0.0058 -0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20844.2041 -984.4765 -122.1724 358.8711 -0.2159 131.5315 0.0017 -0.2885 -0.0325 -2427.1678 -2354.1731 -219.0428 0.0883 -0.0948 -16.8737</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">-928.7337828</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.244E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.282E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-49.3116766,33.1410559,16.1706207,10.9469688,0.0007381,0.0033766</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H11N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9658786 -1.746078 0.0003123</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="-7.01120641"
                        y3="0.11852999"
                        z3="-0.0005451">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000053841 -0.000052340 0.000003130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010260 0.000098411 0.000003582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000035880 -0.000070191 0.000035556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000113405 0.000020983 0.000005073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000309114 -0.000057288 -0.000001462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000320064 -0.000135793 -0.000006780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000103202 -0.000022271 -0.000001381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000061556 0.000062462 0.000004526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000143010 -0.000012664 0.000002037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000088814 0.000021842 0.000002343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000727431 0.000320295 -0.000002781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000263924 -0.000143734 0.000001904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000249807 -0.000107491 0.000001011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000164269 -0.000103224 -0.000001110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000150758 -0.000041122 -0.000001058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000160100 0.000091379 0.000030179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000233212 -0.000011999 0.000001825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000093286 0.000085126 0.000002168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000298237 0.000033996 -0.000010830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000285456 -0.000090830 -0.000101819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000018887 -0.000078597 -0.000000693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015833 0.000014166 -0.000001218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000031398 -0.000024796 -0.000001224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009213 0.000038171 -0.000000358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000029087 -0.000091420 -0.000000065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006701 0.000035658 -0.000000565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009541 -0.000037094 -0.000000329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000018092 0.000086531 0.000000683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000043004 0.000026010 -0.000000766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000015630 0.000007037 0.000003377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000134134 0.000138787 0.000035048</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.06581392"
                        y3="2.19868797"
                        z3="-0.00033666"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.69899358"
                        y3="0.78252723"
                        z3="-0.000297"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.82933594"
                        y3="-1.47642113"
                        z3="-0.00016311"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.32132727"
                        y3="-0.73319182"
                        z3="0.00007956"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.98301762"
                        y3="0.90649553"
                        z3="-0.00034902"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.08920569"
                        y3="-0.86357356"
                        z3="-0.00017175"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.75014072"
                        y3="-0.66173435"
                        z3="0.00013453"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.24971794"
                        y3="-1.69053158"
                        z3="-0.00037363"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.22282467"
                        y3="0.55440458"
                        z3="-0.00000064"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.6433081"
                        y3="0.29717706"
                        z3="-0.00023011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.52692141"
                        y3="-1.11247884"
                        z3="-0.00039587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.50013864"
                        y3="1.13185107"
                        z3="-0.0000361"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.96390604"
                        y3="-1.41350616"
                        z3="0.00000232"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.81735518"
                        y3="0.7634857"
                        z3="0.00031506"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.27049337"
                        y3="0.65487031"
                        z3="0.00023713"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.20808022"
                        y3="-0.76520593"
                        z3="0.00005372"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.06319596"
                        y3="1.40874034"
                        z3="0.00036465"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.4753655"
                        y3="-1.37836423"
                        z3="0.00007005"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.57604819"
                        y3="1.35709727"
                        z3="0.00030785"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.1464793"
                        y3="-2.78226559"
                        z3="-0.00048597"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.32193168"
                        y3="1.17103906"
                        z3="0.0001788"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.43276789"
                        y3="-1.72379165"
                        z3="-0.00052486"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.63428888"
                        y3="2.21667504"
                        z3="0.00008422"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.91768268"
                        y3="-2.50943646"
                        z3="-0.0001382"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.88452"
                        y3="1.33486777"
                        z3="0.00041954"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.14802136"
                        y3="-1.32752781"
                        z3="-0.00004078"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.11439355"
                        y3="2.5047866"
                        z3="0.00050657"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.78661738"
                        y3="-2.50694937"
                        z3="-0.000286"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.523248"
                        y3="-2.48596105"
                        z3="-0.00015508"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.50780084"
                        y3="2.47460399"
                        z3="-0.00002312"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16809999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11N3O3/c18-10-12-3-1-11(2-4-12)9-15-16-13-5-7-14(8-6-13)17(19)20/h1-10,16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,9,10,12,13,19,20,8,16,7,11,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s2;s4;;s7;s7;s6;s9s11;s10s11;s8;s8;;s14s16;s15s16;s5s8;s3s16;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;/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">000266292</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H11N3O3)]</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="-7.01121"
                        y3="0.11853"
                        z3="-0.00055"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.06581"
                        y3="2.19869"
                        z3="-0.00034"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.69899"
                        y3="0.78253"
                        z3="-0.0003"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.82934"
                        y3="-1.47642"
                        z3="-0.00016"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.32133"
                        y3="-0.73319"
                        z3="0.00008"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.98302"
                        y3="0.9065"
                        z3="-0.00035"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.08921"
                        y3="-0.86357"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.75014"
                        y3="-0.66173"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.24972"
                        y3="-1.69053"
                        z3="-0.00037"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.22283"
                        y3="0.55441"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.64331"
                        y3="0.29718"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.52692"
                        y3="-1.11248"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.50014"
                        y3="1.13185"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.96391"
                        y3="-1.41351"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.81736"
                        y3="0.76349"
                        z3="0.00032"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.27049"
                        y3="0.65487"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.20808"
                        y3="-0.76521"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.0632"
                        y3="1.40874"
                        z3="0.00037"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.47537"
                        y3="-1.37836"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.57605"
                        y3="1.3571"
                        z3="0.00031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.14648"
                        y3="-2.78227"
                        z3="-0.00049"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.32193"
                        y3="1.17104"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.43277"
                        y3="-1.72379"
                        z3="-0.00053"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.63429"
                        y3="2.21667"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.91768"
                        y3="-2.50944"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.88452"
                        y3="1.33487"
                        z3="0.00042"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.14802"
                        y3="-1.32753"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.11439"
                        y3="2.50479"
                        z3="0.00051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.78662"
                        y3="-2.50695"
                        z3="-0.00029"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.52325"
                        y3="-2.48596"
                        z3="-0.00016"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.5078"
                        y3="2.4746"
                        z3="-0.00002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C14H11N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16809999999987</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/C14H11N3O3/c18-10-12-3-1-11(2-4-12)9-15-16-13-5-7-14(8-6-13)17(19)20/h1-10,16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,9,10,12,13,19,20,8,16,7,11,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s2;s4;;s7;s7;s6;s9s11;s10s11;s8;s8;;s14s16;s15s16;s5s8;s3s16;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;/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-5447.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=000266292-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">000266292</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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">0.000728 0.000128 0.001942 0.000550</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.395964e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1285.5485518921</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-7.011206"
                                 y3="0.11853"
                                 z3="-0.000545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.065814"
                                 y3="2.198688"
                                 z3="-0.000337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.698994"
                                 y3="0.782527"
                                 z3="-0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.829336"
                                 y3="-1.476421"
                                 z3="-0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.321327"
                                 y3="-0.733192"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.983018"
                                 y3="0.906496"
                                 z3="-0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.089206"
                                 y3="-0.863574"
                                 z3="-0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.750141"
                                 y3="-0.661734"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.249718"
                                 y3="-1.690532"
                                 z3="-0.000374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.222825"
                                 y3="0.554405"
                                 z3="-0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.643308"
                                 y3="0.297177"
                                 z3="-0.00023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.526921"
                                 y3="-1.112479"
                                 z3="-0.000396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.500139"
                                 y3="1.131851"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.963906"
                                 y3="-1.413506"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.817355"
                                 y3="0.763486"
                                 z3="0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.270493"
                                 y3="0.65487"
                                 z3="0.000237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.20808"
                                 y3="-0.765206"
                                 z3="0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.063196"
                                 y3="1.40874"
                                 z3="0.000365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.475365"
                                 y3="-1.378364"
                                 z3="0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.576048"
                                 y3="1.357097"
                                 z3="0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.146479"
                                 y3="-2.782266"
                                 z3="-0.000486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.321932"
                                 y3="1.171039"
                                 z3="0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.432768"
                                 y3="-1.723792"
                                 z3="-0.000525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.634289"
                                 y3="2.216675"
                                 z3="0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.917683"
                                 y3="-2.509436"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.88452"
                                 y3="1.334868"
                                 z3="0.00042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.148021"
                                 y3="-1.327528"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.114394"
                                 y3="2.504787"
                                 z3="0.000507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.786617"
                                 y3="-2.506949"
                                 z3="-0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.523248"
                                 y3="-2.485961"
                                 z3="-0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.507801"
                                 y3="2.474604"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H11N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16809999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O3/c18-10-12-3-1-11(2-4-12)9-15-16-13-5-7-14(8-6-13)17(19)20/h1-10,16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,9,10,12,13,19,20,8,16,7,11,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s2;s4;;s7;s7;s6;s9s11;s10s11;s8;s8;;s14s16;s15s16;s5s8;s3s16;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.284912 0.000000 14.725178 13.837465 0.000000 6.384308 6.397431 8.822429 0.000000 7.381834 7.027908 7.531758 1.369823 0.000000 1.295400 1.294842 13.682574 5.677916 6.514088 0.000000 5.019025 5.019050 9.925649 1.401019 2.414057 4.277256 0.000000 9.792482 9.268391 5.155292 3.671018 2.429865 8.872847 4.843554 0.000000 4.173907 4.801711 11.224541 2.429834 3.697142 3.770343 1.425008 6.087424 0.000000 4.808178 4.179980 9.924441 2.462938 2.851423 3.776641 1.424261 5.119510 2.468654 0.000000 2.374628 2.374714 12.351841 4.206190 5.070430 1.471765 2.805491 7.455374 2.427567 2.434113 0.000000 2.772554 3.651304 12.371905 3.715453 4.863062 2.489273 2.450389 7.291008 1.401925 2.843829 1.414453 0.000000 3.654369 2.778638 11.204580 3.733132 4.252292 2.493085 2.443860 6.502534 2.833471 1.401776 1.415456 2.468056 0.000000 11.081526 10.660358 4.332833 4.793655 3.705565 10.213898 6.078042 1.427721 7.218941 6.492173 8.775567 8.496162 7.886115 0.000000 9.849700 8.998361 4.881676 4.279666 2.910361 8.801535 5.169300 1.426804 6.544584 5.044515 7.475222 7.580081 6.328224 2.460462 0.000000 12.293404 11.440945 2.431854 6.461448 5.140132 11.256324 7.514708 2.843523 8.837132 7.493991 9.920252 9.955543 8.783592 2.446497 2.455541 0.000000 12.251202 11.656987 2.932598 6.079163 4.886858 11.315267 7.297949 2.460116 8.508265 7.547167 9.908507 9.741193 8.912458 1.402948 2.837687 1.421447 0.000000 11.149306 10.159767 3.689332 5.679879 4.311549 10.058761 6.558617 2.451729 7.942556 6.343812 8.777174 8.952466 7.568402 2.823992 1.403023 1.423336 2.456990 0.000000 8.617574 8.346537 6.588096 2.306786 1.322139 7.800517 3.601552 1.462400 4.735384 4.172793 6.343942 6.008172 5.572865 2.488789 2.527540 4.305466 3.782740 3.803264 0.000000 13.643589 12.669844 1.261403 7.928968 6.594759 12.567147 8.945278 4.325881 10.287552 8.835411 11.269311 11.374301 10.078704 3.807824 3.805279 1.482429 2.524977 2.513383 5.787894 0.000000 4.832260 5.773424 11.416306 2.659771 4.027950 4.653270 2.190709 6.266321 1.096605 3.462154 3.423955 2.166520 3.930062 7.240931 6.938276 9.091717 8.594602 8.339301 4.830361 10.567017 0.000000 5.785811 4.853914 9.029288 2.692897 2.515233 4.668587 2.174479 4.465516 3.450355 1.091717 3.434410 3.935278 2.178559 5.883873 4.159302 6.612601 6.811028 5.390372 3.784749 7.900171 4.354032 0.000000 2.426029 3.973235 13.368800 4.610074 5.838741 2.687227 3.452446 8.251543 2.183303 3.936231 2.169692 1.092823 3.448152 9.401796 8.616907 10.964389 10.683938 9.999304 6.916764 12.397723 2.519421 5.027825 0.000000 3.975649 2.431592 11.423663 4.637534 4.934431 2.689442 3.446043 7.003298 3.926087 2.180682 2.168546 3.446746 1.093087 8.420854 6.613280 9.040707 9.331619 7.739770 6.247629 10.246456 5.022686 2.537784 4.331490 0.000000 11.240410 11.037964 5.013515 4.858118 4.011087 10.473417 6.228288 2.185671 7.214031 6.862431 9.009309 8.559371 8.263356 1.096904 3.452932 3.441355 2.169669 3.920877 2.691513 4.692226 7.069429 6.403082 9.383399 8.908895 0.000000 8.978498 7.997124 5.840650 3.907475 2.592382 7.879191 4.541326 2.176171 5.959316 4.180838 6.609791 6.862659 5.388485 3.446361 1.093919 3.453579 3.931458 2.179928 2.743909 4.691581 6.500903 3.210635 7.930833 5.588814 4.348842 0.000000 13.238442 12.712669 2.618750 6.978945 5.856927 12.335030 8.250283 3.462495 9.404747 8.579786 10.912949 10.677108 9.956683 2.185807 3.932642 2.167938 1.095306 3.440008 4.672933 2.718532 9.407656 7.876740 11.587567 10.404565 2.524146 5.026509 0.000000 11.378629 10.184809 3.976875 6.347479 4.987170 10.223124 7.059073 3.447904 8.475308 6.630561 9.031660 9.367867 7.737316 3.921182 2.171276 2.181458 3.448043 1.097242 4.695033 2.716051 8.981826 5.597546 10.441704 7.754037 5.018080 2.518144 4.338465 0.000000 6.755638 7.071983 9.100893 1.031413 2.091352 6.217249 2.097003 3.989170 2.594880 3.381506 4.768353 3.991794 4.539170 4.874740 4.866658 6.832692 6.242600 6.233242 2.527898 8.315028 2.375868 3.716740 4.711693 5.515601 4.704301 4.679159 7.034219 7.009808 0.000000 8.923020 8.918509 6.987335 2.560043 2.125280 8.237281 3.960046 2.198425 4.838792 4.824613 6.765521 6.204111 6.190556 2.665890 3.497659 4.889444 4.066815 4.649735 1.108632 6.348219 4.679118 4.633433 6.997647 6.979611 2.394550 3.837871 4.767651 5.623309 2.309960 0.000000 13.722778 12.576642 2.069315 8.333317 6.968674 12.588865 9.222362 4.894551 10.609314 8.939295 11.361709 11.603114 10.097616 4.646375 4.067839 2.200537 3.490794 2.666863 6.338042 1.119589 10.992716 7.937506 12.657161 10.145369 5.616882 4.761694 3.819116 2.393597 8.833142 7.032281 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11N3O3</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="6.958942"
                                 y3="-0.098293"
                                 z3="-0.000465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.015895"
                                 y3="-2.179515"
                                 z3="-0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.7505"
                                 y3="-0.778862"
                                 z3="-0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.77528"
                                 y3="1.489692"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.374545"
                                 y3="0.745167"
                                 z3="0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.931643"
                                 y3="-0.887417"
                                 z3="-0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.035839"
                                 y3="0.878265"
                                 z3="-0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.803277"
                                 y3="0.670973"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.195419"
                                 y3="1.70653"
                                 z3="-0.000294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.171056"
                                 y3="-0.539563"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.591247"
                                 y3="-0.279608"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.473272"
                                 y3="1.129916"
                                 z3="-0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.449019"
                                 y3="-1.115569"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.017889"
                                 y3="1.421377"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.868886"
                                 y3="-0.754322"
                                 z3="0.000395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.322144"
                                 y3="-0.648469"
                                 z3="0.000317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.261331"
                                 y3="0.771676"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.113999"
                                 y3="-1.400979"
                                 z3="0.000445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.52931"
                                 y3="1.389039"
                                 z3="0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.626908"
                                 y3="-1.352167"
                                 z3="0.000388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.09095"
                                 y3="2.798147"
                                 z3="-0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.270858"
                                 y3="-1.157211"
                                 z3="0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.37843"
                                 y3="1.742249"
                                 z3="-0.000445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.584391"
                                 y3="-2.200241"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.9729"
                                 y3="2.517359"
                                 z3="-0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.935408"
                                 y3="-1.324652"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.201905"
                                 y3="1.332939"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.163962"
                                 y3="-2.497083"
                                 z3="0.000587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.7314"
                                 y3="2.520171"
                                 z3="-0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.57844"
                                 y3="2.496581"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.557402"
                                 y3="-2.469596"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H11N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16809999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O3/c18-10-12-3-1-11(2-4-12)9-15-16-13-5-7-14(8-6-13)17(19)20/h1-10,16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,18,9,10,12,13,19,20,8,16,7,11,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s2;s4;;s7;s7;s6;s9s11;s10s11;s8;s8;;s14s16;s15s16;s5s8;s3s16;s9;s10;s12;s13;s14;s15;s17;s18;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3159221 0.0890637 0.0834179</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= 10153 NPrTT= 53103 LenC2= 7917 LenP2D= 25704.</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= 222 RedAO= T EigKep= 4.75D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31.</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">-928.309061703405</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.565373075585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.743688627821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.076131115738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.489241959847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.528364687327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.452233571590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.689079284412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160714597084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.719148170008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030068885596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.725704782130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006556612122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.731527412874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005822630744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733472595701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001945182827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733605633264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133037564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733674411218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068777953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733692770712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018359494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733703809931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011039219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733781829039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078019108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733780297961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001531078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782322470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002024509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782330881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782352201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782407083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782411170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782411266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782411302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.733782411294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-928.733782411</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.244445487473e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.737122203417e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.598395320367e+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=312082045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169492 IEndB=      169492 NGot=   402653184 MDV=    96115812</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96115812 LenY=    96066087</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=  24753 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652648 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=311921985.</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= 24753 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.11D-14 1.04D-09 XBig12= 3.15D+03 5.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 6.35D+02 5.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 2.19D+00 1.49D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 3.47D-03 6.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 5.94D-07 9.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 4.94D-11 1.02D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 1.76D-14 1.78D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 479 with 96 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 278.80 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">573.179 1.119 195.161 -0.018 -0.012 68.060</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1193.931 -10.502 478.390 -0.029 -0.037 100.035</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">PT1777S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 04:15:55 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.79237 -18.79222 -18.77009 -14.20416 -14.10348 -14.07863 -9.99458 -9.99289 -9.97399 -9.97366 -9.95534 -9.94642 -9.94605 -9.94409 -9.93958 -9.93881 -9.93855 -9.93772 -9.93495 -9.93441 -1.10049 -0.98392 -0.95913 -0.94495 -0.84511 -0.81535 -0.79973 -0.74275 -0.72088 -0.71676 -0.70631 -0.65540 -0.63247 -0.60631 -0.58137 -0.57071 -0.55709 -0.53615 -0.52575 -0.51089 -0.48617 -0.46875 -0.46208 -0.45418 -0.44853 -0.42923 -0.42454 -0.42311 -0.41928 -0.41286 -0.40598 -0.40163 -0.38850 -0.37808 -0.37502 -0.36047 -0.35033 -0.34110 -0.33912 -0.32664 -0.29844 -0.27404 -0.26738 -0.26063 -0.25823 -0.25617 -0.25088 -0.23171 -0.21472 -0.21116</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.13732 -0.12184 -0.07780 -0.07019 -0.06595 -0.03606 -0.00102 0.01379 0.05535 0.05995 0.07679 0.07916 0.08458 0.09218 0.09584 0.10288 0.12079 0.12748 0.13033 0.13891 0.14369 0.14749 0.15844 0.16585 0.16773 0.17957 0.18608 0.19940 0.20393 0.21029 0.21865 0.23087 0.24393 0.24440 0.25531 0.25559 0.27056 0.28843 0.29299 0.29772 0.30115 0.30401 0.30674 0.31037 0.31604 0.31755 0.32470 0.32755 0.33771 0.34262 0.35166 0.35693 0.36353 0.36936 0.37051 0.37451 0.37830 0.38137 0.39029 0.39586 0.40135 0.40173 0.40541 0.41112 0.41440 0.42998 0.43850 0.45666 0.45768 0.46698 0.47944 0.48200 0.51011 0.51695 0.53754 0.53971 0.55459 0.56593 0.57421 0.58729 0.59586 0.60026 0.60336 0.61440 0.62706 0.64036 0.65623 0.67227 0.67995 0.68370 0.68877 0.70377 0.71441 0.73869 0.74971 0.76684 0.79708 0.82111 0.83019 0.85126 0.87136 0.88051 0.88775 0.89189 0.91425 0.92472 0.92853 0.94824 0.96370 0.98361 1.00765 1.02128 1.02500 1.05094 1.06799 1.11937 1.14181 1.15696 1.17011 1.19682 1.21344 1.24921 1.30925 1.33623 1.36050 1.42175 1.43826 1.44262 1.53261 1.54890 1.66019 1.75082 22.22994 22.24984 22.46429 22.50781 22.51436 22.53902 22.54415 22.58883 22.59390 22.63460 22.67917 22.70722 22.73624 22.75281 31.34830 31.42716 31.51445 41.45469 41.51825 41.56264</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.222530 -0.219993 -0.205527 -0.426075 0.015852 0.019366 0.504898 0.471928 -0.396962 -0.339299 0.387273 -0.340006 -0.336439 -0.374687 -0.361545 0.390167 -0.359843 -0.366717 -0.396009 -0.203958 0.231911 0.277529 0.287764 0.286876 0.229762 0.264391 0.275601 0.238289 0.285201 0.213411 0.169371</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.222530 -0.219993 -0.205527 -0.140874 0.015852 0.019366 0.504898 0.471928 -0.165051 -0.061770 0.387273 -0.052241 -0.049564 -0.144925 -0.097154 0.390167 -0.084241 -0.128428 -0.182598 -0.034588</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.67840375e-01 1.74498738e+00 3.13028108e-04</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.73179156e+02 1.11924839e+00 1.95160904e+02 -1.82545440e-02 -1.18565204e-02 6.80602291e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.8233 -0.0015 -0.0009 0.0013 2.1720 3.2234 24.7176 32.6781 34.5419</array>
                     </module>
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               <property>
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