<?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-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000153841</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="5.6438" y3="0.2326" z3="0.0011"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.8271"
                        y3="-1.8051"
                        z3="0.0006"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.5027"
                        y3="1.5525"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.2772"
                        y3="1.1025"
                        z3="0.0009"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.6705"
                        y3="-0.5599"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4634"
                        y3="-0.6534"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5822"
                        y3="0.7466"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9489"
                        y3="-0.3664"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1754"
                        y3="-1.1982"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7358"
                        y3="1.0225"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.8789"
                        y3="-0.8924"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.6108"
                        y3="-1.4657"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.0044"
                        y3="0.4909"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8620"
                        y3="1.2951"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.2549"
                        y3="-0.8866"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.8510"
                        y3="1.8561"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.3531"
                        y3="-0.0317"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.1503"
                        y3="1.3424"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.0784"
                        y3="-1.7819"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.0470"
                        y3="-2.2800"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.5036"
                        y3="-2.5489"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9716"
                        y3="2.3792"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.3856"
                        y3="-1.9674"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.7177"
                        y3="2.9365"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9768"
                        y3="2.0485"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.6865"
                        y3="-1.6073"
                        z3="-0.8937"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.7998"
                        y3="-2.8415"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6860"
                        y3="-1.6079"
                        z3="0.8944"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.3475"
                        y3="2.1117"
                        z3="0.0017"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.1215"
                        y3="0.5475"
                        z3="0.0019"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
               </bondArray>
               <formula concise="C 14 H 11 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.1686999999999</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/C14H11N3O2/c1-8-4-9-5-10-6-11(17(18)19)2-3-13(10)16-14(9)7-12(8)15/h2-7H,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,12,9,15,14,11,6,8,17,13,10,7,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s2;;s3s6;;s6s8;s3s8;;s6s11;s4s11;s7s13;s8;s10;s5s15;s16s17;s11;s9;s12;s14;s15;s16;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-737.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=000153841.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000153841</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 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="30">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="30">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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 4 4 5 6 6 6 7 8 8 8 9 10 11 11 11 12 13 14 15 15 16 16 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 5 7 10 13 29 30 17 7 9 12 14 9 10 15 20 16 12 13 19 21 14 22 17 23 18 24 18 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2551 1.255 1.3471 1.3471 1.4121 1.0116 1.0104 1.4193 1.405 1.3985 1.4058 1.3924 1.3985 1.4052 1.4058 1.0894 1.3923 1.3917 1.389 1.4933 1.0885 1.3971 1.0896 1.3917 1.0887 1.3972 1.0886 1.389 1.0871 1.0951 1.0956 1.0951</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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 13 13 29 1 1 2 7 7 9 3 3 6 9 9 10 6 6 8 3 3 8 12 12 13 6 6 11 4 4 11 7 7 13 8 8 17 10 10 18 5 5 15 16 16 17 11 11 11 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 4 4 4 5 5 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 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">10 29 30 30 2 17 17 9 12 12 6 14 14 10 15 15 8 20 20 8 16 16 13 19 19 11 21 21 11 14 14 13 22 22 17 23 23 18 24 24 15 18 18 17 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">120.089 119.6498 121.0161 119.3341 121.9858 118.9983 119.0159 117.7778 120.4462 121.776 121.8928 120.0577 118.0495 117.7725 121.7864 120.4411 120.5771 119.6963 119.7266 121.8908 120.0544 118.0548 119.5114 119.1135 121.3751 120.3761 119.6446 119.9794 120.849 119.1911 119.9599 121.657 118.972 119.371 120.3827 118.6134 121.0039 121.6501 119.7441 118.6058 120.2529 120.2434 119.5036 119.9677 117.9197 122.1126 110.5533 111.8278 110.5501 107.1643 109.4577 107.1608</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">10 10 7 7 29 29 30 30 1 1 2 2 9 9 12 12 7 7 12 12 7 7 9 9 3 3 6 6 10 10 15 15 9 9 15 15 9 9 10 10 3 3 8 8 13 13 19 19 12 12 19 19 12 12 12 13 13 13 4 4 11 11 8 8 23 23 10 10 24 24 5 5 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">7 7 10 10 13 13 13 13 17 17 17 17 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 19 19 19 19 19 19 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">6 14 8 16 11 14 11 14 15 18 15 18 3 14 3 14 8 20 8 20 11 21 11 21 13 22 13 22 6 20 6 20 3 16 3 16 17 23 17 23 18 24 18 24 6 21 6 21 4 14 4 14 26 27 28 26 27 28 7 22 7 22 5 18 5 18 17 25 17 25 16 25 16 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">0.0052 179.9954 -0.0004 179.9951 179.9519 -0.0295 0.0369 -179.9444 -179.9573 0.0003 0.0211 179.9786 -0.0096 -180.0 179.9857 -0.0047 0.0093 -179.9989 -179.9859 0.0059 0.0048 179.9928 179.9998 -0.0122 -179.9858 -0.0038 0.0048 179.9868 -0.0049 -179.9967 179.9954 0.0036 0.0003 -179.9953 -180.0 0.0044 179.995 -0.0096 -0.0047 179.9907 -179.9953 0.0072 0.0004 -179.9971 -0.0047 -179.9927 179.9908 0.0028 -179.9765 0.0047 0.0281 -179.9907 -119.3337 -0.0131 119.3009 60.6617 179.9823 -60.7037 179.9767 -0.0052 -0.0049 -179.9868 179.9579 0.0 -0.0374 -179.9953 -0.005 -179.9947 179.9925 0.0028 -179.9531 0.0362 0.0048 179.994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 48637 LenC2= 7990 LenP2D= 26584.</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= 212 RedAO= T EigKep= 2.54D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 168</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00854 0.01436 0.01531 0.01531 0.01654 0.01977 0.01978 0.02059 0.02061 0.02068 0.02075 0.02104 0.02108 0.02108 0.02132 0.02137 0.02154 0.02156 0.02160 0.02167 0.02181 0.02208 0.02209 0.02307 0.07124 0.07245 0.09694 0.11904 0.15746 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16059 0.16068 0.21616 0.22594 0.23091 0.23527 0.23751 0.23976 0.24799 0.24925 0.25000 0.25000 0.25001 0.25050 0.25098 0.28316 0.31560 0.33556 0.34183 0.34233 0.34629 0.34862 0.34922 0.34967 0.34982 0.35108 0.35492 0.38128 0.39582 0.41827 0.42093 0.43386 0.43936 0.44625 0.44878 0.45113 0.45514 0.45706 0.45786 0.46058 0.46192 0.47019 0.47232 0.47655 0.53463 0.54828 0.76385 0.81416</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.72021677D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00022295 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="158">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 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="158">2.44740 2.44817 2.60303 2.58177 2.62517 1.92119 1.91876 2.78661 2.77059 2.66068 2.72023 2.68919 2.68653 2.76777 2.69816 2.07352 2.72514 2.62319 2.76370 2.86439 2.07365 2.65705 2.06915 2.63537 2.06860 2.62211 2.06688 2.71359 2.06486 2.09472 2.08236 2.09472 2.06144 2.09994 2.12120 2.06205 2.15753 2.05775 2.06791 2.06436 2.06850 2.15033 2.14005 2.06995 2.07318 2.05649 2.13979 2.08690 2.09540 2.09786 2.08993 2.14862 2.06803 2.06653 2.07079 2.12249 2.08990 2.13594 2.06609 2.08115 2.07306 2.10947 2.10066 2.11730 2.04966 2.11623 2.08370 2.11417 2.08532 2.11673 2.04524 2.12121 2.07576 2.07422 2.13320 2.07931 2.13240 2.07148 1.95049 1.93724 1.95048 1.87200 1.87764 1.87200 0.00000 3.14158 0.00000 -3.14159 -3.14157 -0.00002 0.00010 -3.14154 -3.14130 0.00029 -0.00024 3.14134 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00001 3.14159 0.00001 -0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00001 -0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 3.14157 0.00001 -0.00003 -3.14158 -2.08905 -0.00009 2.08886 1.05255 3.14151 -1.05272 -3.14156 0.00003 0.00000 3.14158 -3.14159 0.00001 -0.00001 3.14159 0.00001 -3.14159 -3.14158 0.00001 3.14159 0.00000 -0.00001 3.14158</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="158">-0.00009 -0.00012 0.00004 0.00010 -0.00005 0.00002 -0.00001 0.00002 -0.00010 0.00004 0.00009 0.00009 0.00003 -0.00009 0.00007 0.00000 0.00009 -0.00005 0.00012 0.00000 0.00001 -0.00003 0.00001 -0.00006 0.00003 -0.00006 0.00000 0.00006 0.00002 0.00002 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00018 -0.00005 -0.00013 0.00003 0.00002 -0.00005 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00006 0.00000 0.00005 -0.00003 0.00003 0.00000 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 -0.00003 -0.00003 0.00003 0.00003 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="158">0.00009 0.00008 0.00009 0.00000 -0.00005 0.00001 -0.00002 0.00010 -0.00003 -0.00011 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00012 -0.00015 0.00033 -0.00008 0.00003 -0.00013 -0.00001 -0.00010 0.00000 -0.00012 0.00001 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00013 0.00003 -0.00016 0.00011 0.00000 -0.00011 0.00003 -0.00014 0.00011 -0.00004 -0.00007 0.00010 -0.00004 0.00012 -0.00008 0.00004 0.00002 -0.00006 0.00003 -0.00012 0.00009 0.00001 0.00005 -0.00006 0.00011 -0.00016 0.00005 0.00004 0.00011 -0.00014 0.00006 -0.00017 0.00010 -0.00007 0.00013 -0.00006 0.00002 -0.00031 0.00029 -0.00011 -0.00013 0.00024 -0.00020 0.00045 -0.00025 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00029 -0.00029 0.00029 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="158">-0.00021 -0.00022 0.00001 0.00018 -0.00012 0.00002 0.00001 0.00003 -0.00030 0.00015 0.00020 0.00018 0.00006 -0.00024 0.00019 0.00002 0.00011 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00003 -0.00007 0.00007 -0.00006 -0.00001 0.00010 0.00007 0.00007 0.00008 0.00007 -0.00018 -0.00009 -0.00005 0.00015 0.00051 -0.00016 -0.00035 0.00012 0.00013 -0.00026 0.00010 -0.00013 0.00003 0.00012 -0.00008 -0.00004 -0.00023 0.00008 0.00015 0.00006 -0.00021 0.00014 0.00002 0.00009 -0.00011 -0.00014 0.00019 -0.00004 -0.00019 0.00009 0.00009 -0.00013 -0.00002 0.00015 -0.00006 0.00001 0.00005 -0.00010 -0.00010 0.00020 -0.00013 0.00007 0.00006 -0.00001 -0.00009 0.00010 0.00006 -0.00009 0.00006 -0.00004 0.00005 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00010 0.00003 -0.00004 0.00010 0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="158">-0.00012 -0.00014 0.00011 0.00018 -0.00017 0.00003 -0.00001 0.00013 -0.00033 0.00004 0.00022 0.00018 0.00005 -0.00027 0.00015 0.00001 0.00023 -0.00016 0.00037 -0.00005 0.00002 -0.00013 0.00003 -0.00017 0.00007 -0.00018 0.00000 0.00015 0.00006 0.00006 0.00007 0.00006 -0.00021 0.00004 -0.00003 -0.00001 0.00062 -0.00016 -0.00046 0.00015 -0.00001 -0.00014 0.00007 -0.00020 0.00013 0.00008 0.00004 -0.00012 -0.00018 0.00010 0.00009 0.00010 -0.00033 0.00023 0.00002 0.00014 -0.00017 -0.00003 0.00003 0.00001 -0.00015 0.00020 -0.00005 -0.00007 -0.00019 0.00026 -0.00013 0.00014 -0.00001 -0.00007 -0.00042 0.00049 -0.00024 -0.00006 0.00030 -0.00021 0.00036 -0.00015 0.00004 -0.00005 0.00004 -0.00005 0.00006 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00005 -0.00001 -0.00031 -0.00030 0.00028 0.00029 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00010 0.00003 -0.00004 0.00010 0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="158">2.44728 2.44802 2.60313 2.58194 2.62500 1.92122 1.91875 2.78674 2.77027 2.66071 2.72044 2.68937 2.68658 2.76749 2.69832 2.07353 2.72537 2.62303 2.76407 2.86434 2.07367 2.65692 2.06917 2.63520 2.06866 2.62193 2.06688 2.71374 2.06492 2.09478 2.08244 2.09478 2.06124 2.09998 2.12117 2.06203 2.15815 2.05759 2.06745 2.06451 2.06849 2.15019 2.14012 2.06975 2.07331 2.05657 2.13983 2.08678 2.09521 2.09796 2.09001 2.14872 2.06771 2.06676 2.07082 2.12263 2.08974 2.13590 2.06612 2.08116 2.07291 2.10967 2.10061 2.11724 2.04946 2.11648 2.08357 2.11431 2.08531 2.11666 2.04483 2.12170 2.07552 2.07416 2.13350 2.07910 2.13275 2.07133 1.95053 1.93720 1.95052 1.87195 1.87770 1.87195 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00005 -3.14154 3.14158 -0.00001 0.00004 -3.14155 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14158 0.00001 -3.14159 0.00000 -0.00001 3.14158 -2.08895 -0.00006 2.08883 1.05265 3.14154 -1.05276 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159</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">0.000182 0.000036 0.001332 0.000223</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">-3.567143e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 4 4 5 6 6 6 7 8 8 8 9 10 11 11 11 12 13 14 15 15 16 16 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 5 7 10 13 29 30 17 7 9 12 14 9 10 15 20 16 12 13 19 21 14 22 17 23 18 24 18 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2951 1.2955 1.3775 1.3662 1.3892 1.0166 1.0154 1.4746 1.4661 1.408 1.4395 1.4231 1.4217 1.4646 1.4278 1.0973 1.4421 1.3881 1.4625 1.5158 1.0973 1.4061 1.0949 1.3946 1.0947 1.3876 1.0937 1.436 1.0927 1.1085 1.1019 1.1085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 13 13 29 1 1 2 7 7 9 3 3 6 9 9 10 6 6 8 3 3 8 12 12 13 6 6 11 4 4 11 7 7 13 8 8 17 10 10 18 5 5 15 16 16 17 11 11 11 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 4 4 4 5 5 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 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">10 29 30 30 2 17 17 9 12 12 6 14 14 10 15 15 8 20 20 8 16 16 13 19 19 11 21 21 11 14 14 13 22 22 17 23 23 18 24 24 15 18 18 17 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">118.1121 120.3176 121.5357 118.1467 123.6174 117.9001 118.4825 118.2789 118.5162 123.2048 122.6161 118.5995 118.7844 117.8285 122.601 119.5705 120.0575 120.1986 119.7439 123.107 118.4896 118.4034 118.6477 121.6096 119.7427 122.3803 118.3784 119.2413 118.7776 120.8635 120.3589 121.3125 117.4367 121.2509 119.3872 121.1329 119.4799 121.2798 117.1837 121.5365 118.9324 118.8442 122.2235 119.1356 122.1774 118.687 111.7547 110.9959 111.7543 107.2577 107.5809 107.2576</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">10 10 7 7 29 29 30 30 1 1 2 2 9 9 12 12 7 7 12 12 7 7 9 9 3 3 6 6 10 10 15 15 9 9 15 15 9 9 10 10 3 3 8 8 13 13 19 19 12 12 19 19 12 12 12 13 13 13 4 4 11 11 8 8 23 23 10 10 24 24 5 5 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">7 7 10 10 13 13 13 13 17 17 17 17 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 19 19 19 19 19 19 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">6 14 8 16 11 14 11 14 15 18 15 18 3 14 3 14 8 20 8 20 11 21 11 21 13 22 13 22 6 20 6 20 3 16 3 16 17 23 17 23 18 24 18 24 6 21 6 21 4 14 4 14 26 27 28 26 27 28 7 22 7 22 5 18 5 18 17 25 17 25 16 25 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-0.0001 -180.0004 0.0 -179.9999 -179.9989 -0.0011 0.0055 -179.9967 180.017 0.0164 -0.0137 -180.0144 0.0001 -179.9996 -179.9999 0.0004 0.0 180.0 180.0 0.0 0.0001 -180.0004 180.0001 -0.0004 180.0 0.0003 -0.0004 180.0 -0.0001 -180.0001 -180.0001 0.0 0.0001 180.0 180.0001 -0.0001 -180.0004 0.0004 -0.0003 -179.9996 180.0 -0.0002 0.0001 179.9999 -0.0007 -180.0002 -180.0004 0.0001 -180.0014 0.0007 -0.0017 180.0004 -119.6935 -0.0049 119.6831 60.3068 179.9953 -60.3166 180.002 0.0016 -0.0002 -180.0006 180.0 0.0007 -0.0007 180.0 0.0003 -179.9998 -179.9995 0.0004 -180.0 0.0 -0.0007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.6438" y3="0.2326" z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.8271"
                                 y3="-1.8051"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.5027"
                                 y3="1.5525"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.2772"
                                 y3="1.1025"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.6705"
                                 y3="-0.5599"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4634"
                                 y3="-0.6534"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.5822"
                                 y3="0.7466"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.9489"
                                 y3="-0.3664"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1754"
                                 y3="-1.1982"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.7358"
                                 y3="1.0225"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.8789"
                                 y3="-0.8924"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.6108"
                                 y3="-1.4657"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.0044"
                                 y3="0.4909"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.8620"
                                 y3="1.2951"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.2549"
                                 y3="-0.8866"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.8510"
                                 y3="1.8561"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.3531"
                                 y3="-0.0317"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.1503"
                                 y3="1.3424"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.0784"
                                 y3="-1.7819"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.0470"
                                 y3="-2.2800"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.5036"
                                 y3="-2.5489"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.9716"
                                 y3="2.3792"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.3856"
                                 y3="-1.9674"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.7177"
                                 y3="2.9365"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.9768"
                                 y3="2.0485"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.6865"
                                 y3="-1.6073"
                                 z3="-0.8937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.7998"
                                 y3="-2.8415"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6860"
                                 y3="-1.6079"
                                 z3="0.8944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.3475"
                                 y3="2.1117"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.1215"
                                 y3="0.5475"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.1686999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O2/c1-8-4-9-5-10-6-11(17(18)19)2-3-13(10)16-14(9)7-12(8)15/h2-7H,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,12,9,15,14,11,6,8,17,13,10,7,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s2;;s3s6;;s6s8;s3s8;;s6s11;s4s11;s7s13;s8;s10;s5s15;s16s17;s11;s9;s12;s14;s15;s16;s18;s19;s19;s19;s4;s4;/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">1.3513021 0.1646689 0.1469196</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.03944"
                                 y3="0.526489"
                                 z3="0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.886624"
                                 y3="1.331471"
                                 z3="0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.313289"
                                 y3="-0.914029"
                                 z3="-0.000284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.899979"
                                 y3="1.911242"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.383163"
                                 y3="-0.019481"
                                 z3="-0.00026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.19135"
                                 y3="1.403619"
                                 z3="-0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.175031"
                                 y3="-1.785732"
                                 z3="0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.02966"
                                 y3="-2.347586"
                                 z3="-0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.556979"
                                 y3="-2.59063"
                                 z3="-0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.956801"
                                 y3="2.424165"
                                 z3="0.000564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.51127"
                                 y3="-1.990631"
                                 z3="-0.000443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.708599"
                                 y3="2.988117"
                                 z3="0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.071253"
                                 y3="2.051472"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.801914"
                                 y3="-1.595934"
                                 z3="-0.894094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.921277"
                                 y3="-2.858056"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.801686"
                                 y3="-1.5963"
                                 z3="0.894685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.414583"
                                 y3="2.107067"
                                 z3="0.000674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.145689"
                                 y3="0.524686"
                                 z3="0.000587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.1686999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O2/c1-8-4-9-5-10-6-11(17(18)19)2-3-13(10)16-14(9)7-12(8)15/h2-7H,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,12,9,15,14,11,6,8,17,13,10,7,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s2;;s3s6;;s6s8;s3s8;;s6s11;s4s11;s7s13;s8;s10;s5s15;s16s17;s11;s9;s12;s14;s15;s16;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.283313 0.000000 6.364875 6.414623 0.000000 11.072063 10.641853 4.839233 0.000000 1.295110 1.295515 5.675214 10.198765 0.000000 7.261609 6.479168 2.494805 4.249947 6.215948 0.000000 7.335453 7.005756 1.377463 3.737555 6.476361 1.466134 0.000000 4.810968 4.195889 2.489501 6.461958 3.783208 2.451242 2.815286 0.000000 6.100487 5.118308 2.876746 5.657405 4.971008 1.407969 2.467364 1.421651 0.000000 5.039335 5.065874 1.366211 6.058958 4.310071 2.811635 2.353176 1.464639 2.471905 0.000000 9.737444 8.892450 4.262157 2.454549 8.689562 2.477747 2.885152 4.928524 3.774908 5.073146 0.000000 8.582059 7.586482 3.777140 3.708777 7.474036 1.439481 2.497352 3.793050 2.504858 4.247901 1.388133 0.000000 9.778861 9.269039 3.704740 1.389181 8.863572 2.860980 2.466135 5.103686 4.268265 4.818927 1.462485 2.452010 0.000000 8.685222 8.428077 2.408141 2.431220 7.873491 2.486745 1.423057 4.238267 3.758899 3.650675 2.488863 2.838632 1.406051 0.000000 3.631164 2.768304 3.767519 7.880427 2.471652 3.775072 4.241032 1.427806 2.499404 2.499562 6.236311 5.003132 6.514005 5.664042 0.000000 4.162669 4.815479 2.413646 7.252356 3.773230 4.253574 3.670059 2.496828 3.781450 1.442081 6.479769 5.689922 6.098708 4.821587 2.855343 0.000000 2.374677 2.382210 4.200974 8.760923 1.474612 4.886968 5.027853 2.436732 3.755665 2.835538 7.362845 6.217141 7.442655 6.413680 1.394577 2.434651 0.000000 2.775700 3.674313 3.689958 8.503341 2.505907 5.102149 4.818987 2.861056 4.281709 2.466333 7.487726 6.527300 7.283796 6.078402 2.478404 1.387559 1.435969 0.000000 11.108651 10.098382 5.777164 2.884914 10.009636 3.873738 4.400564 6.304940 5.040414 6.565582 1.515768 2.535762 2.576031 3.867009 7.538886 7.982693 8.738554 8.953675 0.000000 6.343700 4.979136 3.973993 6.301104 5.113571 2.177276 3.472995 2.184697 1.097260 3.474840 4.142921 2.760104 4.933422 4.658080 2.746724 4.675588 4.131275 4.944335 5.175956 0.000000 8.781866 7.518075 4.670483 4.599144 7.594020 2.185809 3.487130 4.153772 2.740345 4.911104 2.149235 1.097328 3.451685 3.935930 5.150777 6.334929 6.472719 6.999808 2.738988 2.538979 0.000000 8.950085 8.958333 2.597833 2.698942 8.269208 3.468213 2.158682 4.848492 4.622814 3.959559 3.491853 3.933459 2.184784 1.094945 6.238380 4.883790 6.794597 6.232277 4.758548 5.598015 5.030709 0.000000 3.954072 2.416843 4.681392 8.405053 2.668110 4.171028 4.932367 2.202969 2.772018 3.502515 6.520880 5.190400 7.017671 6.338267 1.094655 3.949468 2.155373 3.461712 7.689031 2.565880 5.103640 7.027818 0.000000 4.844615 5.797839 2.603424 7.265676 4.672550 4.861472 3.976891 3.474873 4.640350 2.171871 6.861277 6.258585 6.252964 4.884726 3.948720 1.093748 3.442355 2.170065 8.376992 5.611708 7.022647 4.699361 5.043036 0.000000 2.419408 3.980649 4.587017 9.426216 2.692560 6.175181 5.801472 3.952685 5.373813 3.470252 8.532602 7.605822 8.252813 6.995031 3.447410 2.175798 2.182272 1.092677 10.010889 6.014083 8.092130 7.037930 4.332683 2.541543 0.000000 11.726924 10.765009 6.260128 2.879826 10.649233 4.526156 4.912253 6.940609 5.720014 7.120036 2.184434 3.272295 2.900193 4.227146 8.192704 8.509937 9.362145 9.522364 1.108479 5.889210 3.509730 5.005624 8.370389 8.844274 10.563254 0.000000 11.115050 9.897314 6.282797 3.972957 9.950470 4.081163 4.920611 6.387212 5.020661 6.882529 2.169965 2.642610 3.497540 4.657462 7.491207 8.323205 8.776174 9.163874 1.101939 4.918180 2.379374 5.635692 7.482992 8.839286 10.245441 1.779817 0.000000 11.726815 10.764878 6.260134 2.879975 10.649166 4.526112 4.912256 6.940555 5.719947 7.120015 2.184430 3.272234 2.900255 4.227191 8.192636 8.509921 9.362090 9.522330 1.108480 5.889117 3.509631 5.005693 8.370304 8.844278 10.563224 1.788780 1.779816 0.000000 11.297323 11.064600 4.947296 1.016648 10.514636 4.854369 4.060987 6.869713 6.238016 6.258787 3.384793 4.539414 2.095052 2.644263 8.297411 7.317183 9.051107 8.634635 3.900163 6.988658 5.498569 2.478154 8.922460 7.177463 9.486000 3.829210 4.989569 3.829364 0.000000 11.884596 11.318040 5.753508 1.015365 10.956992 4.847725 4.567453 7.184394 6.243433 6.917019 2.657142 4.033664 2.106249 3.357440 8.580455 8.164270 9.544377 9.378316 2.506035 6.756905 4.752267 3.711742 9.014974 8.231544 10.330391 2.327158 3.597517 2.327301 1.743113 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2898255 0.1600206 0.1424885</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= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 9316 NPrTT= 48637 LenC2= 7932 LenP2D= 26300.</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= 212 RedAO= T EigKep= 2.93D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-853.237565398010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.267978337468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030412939458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.740853712998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.527124624470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.392886433008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.652032720010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.785445644209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.607440788800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.537874953523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.752429309314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.596283475629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058408522106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.624168981484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027885505855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.625476464408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001307482924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627079530020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001603065612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627387209686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307679666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627415980118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028770432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627422725186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006745069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627431160787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008435601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627435970552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004809765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627437484824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001514272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627608752420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171267596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627609043564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627608864224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000179341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627609123608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627609150692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627609153493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627609154036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.627609154097</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">-853.627609154080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-853.627609154</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.510979833921e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.577548968815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.579307902514e+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=259882433.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156410 IEndB=      156410 NGot=  2818572288 MDV=  2563521548</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2563521548 LenY=  2563476163</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=  22578 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">-4.23754509e+00 -1.40573519e-01 5.92667614e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 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">0.036320785 0.039122843 0.000010129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000797979 -0.054526932 -0.000010412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002241258 0.033988860 -0.000001537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016361332 -0.011682813 -0.000018107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002975101 -0.000826321 0.000006647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020269649 -0.035435019 -0.000001717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000750671 0.018223552 0.000006224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006169959 -0.027947549 -0.000021545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004613898 -0.014877263 0.000010836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021121292 0.013303712 -0.000003580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010565775 -0.054290067 -0.000024043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018316882 -0.001162913 -0.000021073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020359959 0.054440479 0.000049282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018395999 0.019422929 0.000008785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009937988 -0.013879274 -0.000010955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036580383 0.021739173 -0.000003742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026426587 -0.015861389 0.000015826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013330762 0.042549658 0.000005506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003487173 -0.003547097 0.000024475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000729637 -0.005287637 -0.000001587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007932 -0.004786889 0.000004661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002510813 0.003900582 -0.000005180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004576476 -0.003567500 0.000001801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003850214 0.002753688 -0.000002553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006337476 -0.001877045 -0.000000651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007890126 0.000596253 -0.004850493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001501108 -0.003376398 -0.000001589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007883442 0.000587457 0.004840237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001164390 0.003578919 -0.000003611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004326186 -0.001275998 -0.000002033</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054526932</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016339924</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-853.652431073913</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653366604711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000935530798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653332183299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034421412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653377383073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045199773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653375167158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002215915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653378972180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003805022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653384220381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005248201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653529736269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145515888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653530032033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653529943083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000088950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653530044356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653530047785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653530050065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653530050359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653530050362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653530050375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-853.653530050</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.496461099951e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.530451506251e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.556748135226e+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=259882433.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156410 IEndB=      156410 NGot=  2818572288 MDV=  2563521548</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2563521548 LenY=  2563476163</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.786192 -18.785129 -14.196685 -14.038037 -14.000301 -9.978538 -9.966561 -9.956042 -9.955689 -9.942921 -9.938559 -9.936786 -9.935993 -9.935358 -9.927991 -9.926488 -9.921542 -9.918870 -9.909958 -1.093395 -0.937747 -0.877480 -0.868882 -0.803324 -0.783653 -0.747757 -0.729361 -0.702792 -0.694677 -0.648674 -0.640342 -0.597091 -0.572920 -0.567898 -0.552412 -0.512735 -0.506190 -0.492797 -0.478696 -0.459181 -0.454617 -0.441112 -0.431786 -0.423214 -0.408672 -0.406897 -0.400018 -0.397589 -0.388071 -0.383963 -0.378438 -0.364466 -0.348757 -0.342408 -0.331130 -0.323964 -0.319009 -0.301516 -0.269124 -0.254567 -0.247113 -0.244300 -0.225198 -0.218128 -0.211044 -0.191559 -0.129903 -0.104282 -0.050487 -0.044624 -0.023091 0.011436 0.029958 0.067585 0.070021 0.082783 0.082815 0.092202 0.110102 0.118096 0.122125 0.124864 0.134042 0.135732 0.147544 0.152178 0.156428 0.169478 0.174997 0.187942 0.189642 0.195068 0.205892 0.212221 0.219910 0.222421 0.247305 0.249341 0.259990 0.267093 0.276005 0.277408 0.280982 0.289186 0.293733 0.304265 0.311004 0.319033 0.325464 0.329702 0.334403 0.339414 0.342538 0.355009 0.359046 0.363369 0.370198 0.372194 0.381302 0.385655 0.387170 0.390580 0.405318 0.409476 0.419430 0.424160 0.426532 0.441682 0.450914 0.461819 0.477486 0.482061 0.485271 0.490346 0.511416 0.516219 0.523435 0.543860 0.546661 0.555949 0.562330 0.572289 0.591094 0.596310 0.614866 0.633729 0.645936 0.667311 0.677503 0.682324 0.686820 0.698554 0.711420 0.733531 0.746235 0.747659 0.773881 0.803231 0.816021 0.844223 0.850155 0.874949 0.899981 0.917790 0.929679 0.942372 0.977869 0.983540 0.992002 1.009105 1.020589 1.033844 1.039738 1.043490 1.064492 1.075528 1.095624 1.109406 1.115926 1.169161 1.196091 1.224261 1.281645 1.320362 1.328790 1.348504 1.378346 1.399029 1.422300 1.437741 1.531882 1.564995 1.763141 22.245955 22.400695 22.496087 22.548958 22.562291 22.581649 22.613462 22.627660 22.662091 22.703932 22.727006 22.744102 22.765982 22.781095 31.359553 31.467207 31.575316 41.463041 41.570710</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.116941 29.117000 22.046882 22.046602 22.045450 15.956597 15.954057 15.953650 15.953827 15.955021 15.952961 15.952793 15.952938 15.952972 15.953490 15.954219 15.955851 15.953924 15.952933 2.488536 2.815687 1.775258 1.852321 1.634635 1.643687 1.692321 1.677304 1.652013 1.699466 1.580981 1.893875 1.752153 1.666471 1.379463 1.540541 1.809978 1.313381 1.479911 2.104282 1.532536 1.691603 1.616100 1.680313 2.016409 1.281425 0.924101 1.633259 1.315486 1.325430 1.012852 1.491329 1.346005 1.105913 1.569605 1.438674 1.538609 1.230171 1.215767 1.247937 2.357436 1.326781 2.379379 2.554771 1.342640 1.924097 1.544054 2.197056 1.796763 1.713633 1.547884 1.510274 1.843547 1.271200 2.363174 1.350787 1.134574 1.861681 1.367450 1.183768 1.803922 1.819568 1.265370 1.290196 1.351777 1.433551 0.997160 1.925976 2.152196 1.719882 1.993749 1.945092 1.322299 1.565033 1.409331 1.962980 1.408557 1.295882 1.260917 1.706510 1.656852 1.310435 1.816714 1.487460 1.492083 1.491716 1.745986 2.047015 1.419624 1.978976 2.193377 1.543984 1.374334 2.093520 2.289736 1.512897 1.994389 2.133413 1.489784 2.149685 1.971536 1.540841 2.143696 2.025017 2.224651 2.273639 1.587454 2.286508 2.346693 1.597316 2.219368 1.514276 2.256971 2.359469 1.595698 2.176196 1.809132 2.617438 2.617152 2.561144 1.926069 1.607698 2.284141 2.481545 2.531715 2.534196 2.741658 3.500708 3.078682 2.363760 2.226611 2.472099 2.336348 2.361526 2.048752 2.303814 2.248046 2.367664 2.579250 2.259757 2.321520 2.454062 2.998082 2.734743 2.857238 2.770407 2.654544 2.868714 2.809033 2.786226 2.948889 2.930524 2.785014 2.533231 2.707922 2.896932 2.830946 2.862518 2.994616 2.969911 2.883392 2.759684 2.623306 2.669835 2.740810 2.905941 3.070303 3.620846 3.112553 3.347646 3.086847 4.162364 4.805304 5.357728 57.413022 57.411529 57.412786 57.416814 57.401167 57.406917 57.394117 57.401645 57.400619 57.401488 57.401504 57.396415 57.385059 57.382591 80.066745 80.071037 80.066313 105.851804 105.838338</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.496461099951D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1411S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 07:55:25 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O 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="30">-0.206643 -0.212280 0.022418 -0.694331 0.021795 0.456153 -0.043690 0.476504 -0.468143 -0.112682 0.355715 -0.646073 0.370384 -0.561892 -0.570047 -0.296561 0.397067 -0.420902 -0.848762 0.260831 0.247370 0.259504 0.290011 0.270354 0.291583 0.233997 0.248904 0.233920 0.318996 0.326500</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-9.97854 -9.96656 -9.95604 -9.95569 -9.94292 -9.93856 -9.93679 -9.93599 -9.93536 -9.92799 -9.92649 -9.92154 -9.91887 -9.90996 -1.09339 -0.93775 -0.87748 -0.86888 -0.80332 -0.78365 -0.74776 -0.72936 -0.70279 -0.69468 -0.64867 -0.64034 -0.59709 -0.57292 -0.56790 -0.55241 -0.51274 -0.50619 -0.49280 -0.47870 -0.45918 -0.45462 -0.44111 -0.43179 -0.42321 -0.40867 -0.40690 -0.40002 -0.39759 -0.38807 -0.38396 -0.37844 -0.36447 -0.34876 -0.34241 -0.33113 -0.32396 -0.31901 -0.30152 -0.26912 -0.25457 -0.24711 -0.24430 -0.22520 -0.21813 -0.21104 -0.19156</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.12990 -0.10428 -0.05049 -0.04462 -0.02309 0.01144 0.02996 0.06758 0.07002 0.08278 0.08282 0.09220 0.11010 0.11810 0.12213 0.12486 0.13404 0.13573 0.14754 0.15218 0.15643 0.16948 0.17500 0.18794 0.18964 0.19507 0.20589 0.21222 0.21991 0.22242 0.24730 0.24934 0.25999 0.26709 0.27600 0.27741 0.28098 0.28919 0.29373 0.30426 0.31100 0.31903 0.32546 0.32970 0.33440 0.33941 0.34254 0.35501 0.35905 0.36337 0.37020 0.37219 0.38130 0.38566 0.38717 0.39058 0.40532 0.40948 0.41943 0.42416 0.42653 0.44168 0.45091 0.46182 0.47749 0.48206 0.48527 0.49035 0.51142 0.51622 0.52344 0.54386 0.54666 0.55595 0.56233 0.57229 0.59109 0.59631 0.61487 0.63373 0.64594 0.66731 0.67750 0.68232 0.68682 0.69855 0.71142 0.73353 0.74624 0.74766 0.77388 0.80323 0.81602 0.84422 0.85016 0.87495 0.89998 0.91779 0.92968 0.94237 0.97787 0.98354 0.99200 1.00911 1.02059 1.03384 1.03974 1.04349 1.06449 1.07553 1.09562 1.10941 1.11593 1.16916 1.19609 1.22426 1.28165 1.32036 1.32879 1.34850 1.37835 1.39903 1.42230 1.43774 1.53188 1.56500 1.76314 22.24595 22.40070 22.49609 22.54896 22.56229 22.58165 22.61346 22.62766 22.66209 22.70393 22.72701 22.74410 22.76598 22.78109 31.35955 31.46721 31.57532 41.46304 41.57071</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="212">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="212">-18.78619 -18.78513 -14.19668 -14.03804 -14.00030 -9.97854 -9.96656 -9.95604 -9.95569 -9.94292 -9.93856 -9.93679 -9.93599 -9.93536 -9.92799 -9.92649 -9.92154 -9.91887 -9.90996 -1.09339 -0.93775 -0.87748 -0.86888 -0.80332 -0.78365 -0.74776 -0.72936 -0.70279 -0.69468 -0.64867 -0.64034 -0.59709 -0.57292 -0.56790 -0.55241 -0.51274 -0.50619 -0.49280 -0.47870 -0.45918 -0.45462 -0.44111 -0.43179 -0.42321 -0.40867 -0.40690 -0.40002 -0.39759 -0.38807 -0.38396 -0.37844 -0.36447 -0.34876 -0.34241 -0.33113 -0.32396 -0.31901 -0.30152 -0.26912 -0.25457 -0.24711 -0.24430 -0.22520 -0.21813 -0.21104 -0.19156 -0.12990 -0.10428 -0.05049 -0.04462 -0.02309 0.01144 0.02996 0.06758 0.07002 0.08278 0.08282 0.09220 0.11010 0.11810 0.12213 0.12486 0.13404 0.13573 0.14754 0.15218 0.15643 0.16948 0.17500 0.18794 0.18964 0.19507 0.20589 0.21222 0.21991 0.22242 0.24730 0.24934 0.25999 0.26709 0.27600 0.27741 0.28098 0.28919 0.29373 0.30426 0.31100 0.31903 0.32546 0.32970 0.33440 0.33941 0.34254 0.35501 0.35905 0.36337 0.37020 0.37219 0.38130 0.38566 0.38717 0.39058 0.40532 0.40948 0.41943 0.42416 0.42653 0.44168 0.45091 0.46182 0.47749 0.48206 0.48527 0.49035 0.51142 0.51622 0.52344 0.54386 0.54666 0.55595 0.56233 0.57229 0.59109 0.59631 0.61487 0.63373 0.64594 0.66731 0.67750 0.68232 0.68682 0.69855 0.71142 0.73353 0.74624 0.74766 0.77388 0.80323 0.81602 0.84422 0.85016 0.87495 0.89998 0.91779 0.92968 0.94237 0.97787 0.98354 0.99200 1.00911 1.02059 1.03384 1.03974 1.04349 1.06449 1.07553 1.09562 1.10941 1.11593 1.16916 1.19609 1.22426 1.28165 1.32036 1.32879 1.34850 1.37835 1.39903 1.42230 1.43774 1.53188 1.56500 1.76314 22.24595 22.40070 22.49609 22.54896 22.56229 22.58165 22.61346 22.62766 22.66209 22.70393 22.72701 22.74410 22.76598 22.78109 31.35955 31.46721 31.57532 41.46304 41.57071</array>
                        <matrix cols="212"
                                dataType="xsd:double"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13276 0.85883 0.99042 0.93012 1.09286 1.15038 1.04301 0.30604 0.33583 0.37680 1.13275 0.85884 0.98975 0.92878 1.36351 0.87421 1.05049 0.45414 0.19063 0.37890 1.15975 0.83025 0.88348 0.78407 0.92145 1.14813 0.85128 -0.11598 0.27120 0.29084 1.15904 0.83138 0.81273 0.76450 0.96317 0.98456 1.20539 0.19508 0.21401 0.55491 1.15966 0.83047 0.89306 0.65038 0.99669 0.94812 0.96410 0.15974 0.06602 0.31633 1.17432 0.81385 0.75520 0.40458 0.92926 0.90897 0.78237 -0.13156 -0.30101 0.21066 1.17439 0.81380 0.76654 0.40570 0.91182 0.89547 0.76703 -0.02634 0.10895 0.21446 1.17431 0.81386 0.75327 0.41070 0.92392 0.91146 0.78723 -0.18597 -0.28216 0.22197 1.17438 0.81385 0.75242 0.60942 0.92977 0.94768 0.73097 0.04628 0.22200 0.23598 1.17439 0.81380 0.76679 0.41419 0.89733 0.91032 0.76649 0.04349 0.12219 0.21357 1.17436 0.81393 0.75199 0.40079 0.92004 0.88362 0.78210 -0.05845 -0.21873 0.22019 1.17436 0.81393 0.74904 0.59058 0.91753 0.93630 0.76641 0.19115 0.22002 0.25131 1.17444 0.81395 0.76654 0.37061 0.86019 0.92298 0.77059 -0.05494 -0.19593 0.18803 1.17425 0.81405 0.74077 0.56048 0.89940 0.93119 0.82292 0.18996 0.17393 0.26015 1.17436 0.81392 0.75216 0.60739 0.91787 0.96435 0.73609 0.17068 0.19615 0.21598 1.17439 0.81399 0.75484 0.55529 0.91279 0.94998 0.74775 -0.02355 0.16940 0.23078 1.17437 0.81394 0.76380 0.38697 0.79804 0.93219 0.84852 -0.08625 -0.23987 0.22872 1.17438 0.81403 0.75312 0.58113 0.96305 0.90463 0.74854 0.13795 0.07838 0.22726 1.17418 0.81432 0.72031 0.74665 0.89641 0.91743 0.92242 0.19519 0.25047 0.21001 0.51432 0.22428 0.51539 0.24372 0.51069 0.22962 0.50630 0.20362 0.51123 0.21996 0.50683 0.20611 0.50676 0.26077 0.51034 0.24164 0.50676 0.26076 0.49314 0.18555 0.49479 0.17324</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O 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="30">-0.217042 -0.222016 -0.024472 -0.684771 0.015416 0.453358 -0.031824 0.471414 -0.462748 -0.122566 0.330149 -0.610631 0.383552 -0.567100 -0.548963 -0.285660 0.379574 -0.382464 -0.847392 0.261396 0.240890 0.259691 0.290076 0.268817 0.287065 0.232472 0.248020 0.232480 0.321314 0.331968</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.49567006e+00 -1.15639064e-01 8.88285854e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-11.4269 -0.2939 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.4306</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.9827 -101.7421 -113.5705</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7546 -0.0045 0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4490 5.6897 -6.1388 6.7546 -0.0045 0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-476.5347 10.0471 -0.0184 -31.1850 70.5796 0.0239 22.6373 -1.1735 -0.0019 -0.0094</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7910.9134 -1056.5331 -124.8568 5.8450 0.0784 -13.5881 -0.0372 0.2514 -0.0622 -1411.7509 -1368.9345 -228.8718 0.0095 0.0716 -18.0930</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">-853.6535301</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.485E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.939E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.3338566,4.2301554,-4.564012,5.0218749,-0.0033304,0.0011732</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H11N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-4.4956701 -0.1156391 0.0000888</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="5.73671724"
                        y3="0.29654503"
                        z3="-0.00006917">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000131210 0.000008590 -0.000024086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000143068 0.000095772 -0.000024210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000062212 0.000142238 -0.000000006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000031413 -0.000046227 0.000001940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000292686 -0.000110400 0.000068485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000037157 0.000244078 -0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000059781 -0.000222088 0.000000897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000096567 0.000160876 0.000001575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013448 -0.000106222 0.000000413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000059699 -0.000242257 -0.000000187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000067118 -0.000149247 0.000000946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000090753 -0.000052483 -0.000000826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000021357 0.000159628 -0.000003301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000124601 0.000042628 0.000000174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000137399 -0.000010633 -0.000004481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000152988 0.000066886 0.000000541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000126929 -0.000062455 -0.000015538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000063322 0.000075972 -0.000003344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004759 0.000048902 0.000000886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003204 -0.000003935 0.000000171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007373 -0.000006281 0.000000037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000022405 0.000010368 0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009368 -0.000027387 0.000000208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000038801 -0.000010715 0.000000529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000027278 0.000001132 0.000000133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012848 -0.000001157 -0.000021464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006848 -0.000022753 0.000000061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000013027 -0.000000775 0.000020807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002567 0.000017349 0.000000054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000010358 0.000000599 -0.000000339</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.92322136"
                        y3="-1.83693597"
                        z3="-0.00033296"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.49341823"
                        y3="1.59925394"
                        z3="0.0002543"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.30643214"
                        y3="1.09618791"
                        z3="0.00054507"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.75827848"
                        y3="-0.5519641"
                        z3="-0.00043548"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.45584835"
                        y3="-0.70243683"
                        z3="0.00003568"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5842027"
                        y3="0.75806793"
                        z3="0.00023315"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97777097"
                        y3="-0.40903358"
                        z3="-0.0001162"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.16228124"
                        y3="-1.25837023"
                        z3="-0.00013691"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7522473"
                        y3="1.0381386"
                        z3="0.00008506"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.92299761"
                        y3="-0.93135252"
                        z3="0.00019698"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.65567462"
                        y3="-1.49774998"
                        z3="0.00002758"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.03944021"
                        y3="0.52648933"
                        z3="0.00040591"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.88662405"
                        y3="1.33147103"
                        z3="0.00041804"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.31328898"
                        y3="-0.91402898"
                        z3="-0.00028425"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.89997876"
                        y3="1.91124248"
                        z3="0.00010828"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.38316272"
                        y3="-0.01948081"
                        z3="-0.00026021"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.19134997"
                        y3="1.40361934"
                        z3="-0.00005664"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.17503078"
                        y3="-1.7857322"
                        z3="0.00017632"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.02965964"
                        y3="-2.34758611"
                        z3="-0.00028648"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.55697868"
                        y3="-2.59063031"
                        z3="-0.0001269"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.95680111"
                        y3="2.42416521"
                        z3="0.00056387"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.51126996"
                        y3="-1.99063149"
                        z3="-0.00044342"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.70859862"
                        y3="2.98811685"
                        z3="0.00025777"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.07125344"
                        y3="2.05147163"
                        z3="-0.0000378"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.80191352"
                        y3="-1.59593354"
                        z3="-0.89409446"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.92127669"
                        y3="-2.85805603"
                        z3="-0.00007385"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.801686"
                        y3="-1.59629977"
                        z3="0.89468547"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.41458338"
                        y3="2.10706696"
                        z3="0.00067393"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.14568886"
                        y3="0.52468621"
                        z3="0.00058732"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.1686999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11N3O2/c1-8-4-9-5-10-6-11(17(18)19)2-3-13(10)16-14(9)7-12(8)15/h2-7H,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,12,9,15,14,11,6,8,17,13,10,7,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s2;;s3s6;;s6s8;s3s8;;s6s11;s4s11;s7s13;s8;s10;s5s15;s16s17;s11;s9;s12;s14;s15;s16;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000153841</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H11N3O2)]</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="5.73672"
                        y3="0.29655"
                        z3="-0.00007"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.92322"
                        y3="-1.83694"
                        z3="-0.00033"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.49342"
                        y3="1.59925"
                        z3="0.00025"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.30643"
                        y3="1.09619"
                        z3="0.00055"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.75828"
                        y3="-0.55196"
                        z3="-0.00044"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.45585"
                        y3="-0.70244"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5842"
                        y3="0.75807"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97777"
                        y3="-0.40903"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.16228"
                        y3="-1.25837"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.75225"
                        y3="1.03814"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.9230"
                        y3="-0.93135"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.65568"
                        y3="-1.49775"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.03944"
                        y3="0.52649"
                        z3="0.00041"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.88662"
                        y3="1.33147"
                        z3="0.00042"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.31329"
                        y3="-0.91403"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.89998"
                        y3="1.91124"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.38316"
                        y3="-0.01948"
                        z3="-0.00026"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.19135"
                        y3="1.40362"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.17503"
                        y3="-1.78573"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.02966"
                        y3="-2.34759"
                        z3="-0.00029"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.55698"
                        y3="-2.59063"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9568"
                        y3="2.42417"
                        z3="0.00056"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.51127"
                        y3="-1.99063"
                        z3="-0.00044"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.7086"
                        y3="2.98812"
                        z3="0.00026"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.07125"
                        y3="2.05147"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.80191"
                        y3="-1.59593"
                        z3="-0.89409"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.92128"
                        y3="-2.85806"
                        z3="-0.00007"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.80169"
                        y3="-1.5963"
                        z3="0.89469"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.41458"
                        y3="2.10707"
                        z3="0.00067"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.14569"
                        y3="0.52469"
                        z3="0.00059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <formula concise="C 14 H 11 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.1686999999999</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/C14H11N3O2/c1-8-4-9-5-10-6-11(17(18)19)2-3-13(10)16-14(9)7-12(8)15/h2-7H,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,12,9,15,14,11,6,8,17,13,10,7,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s2;;s3s6;;s6s8;s3s8;;s6s11;s4s11;s7s13;s8;s10;s5s15;s16s17;s11;s9;s12;s14;s15;s16;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31069.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=000153841-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000153841</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 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="30">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="30">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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000294 0.000080 0.001194 0.000277</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.363556e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                  </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="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">1270.4037581264</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">500</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.736717"
                                 y3="0.296545"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.923221"
                                 y3="-1.836936"
                                 z3="-0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.493418"
                                 y3="1.599254"
                                 z3="0.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.306432"
                                 y3="1.096188"
                                 z3="0.000545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.758278"
                                 y3="-0.551964"
                                 z3="-0.000435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.455848"
                                 y3="-0.702437"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.584203"
                                 y3="0.758068"
                                 z3="0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.977771"
                                 y3="-0.409034"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.162281"
                                 y3="-1.25837"
                                 z3="-0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.752247"
                                 y3="1.038139"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.922998"
                                 y3="-0.931353"
                                 z3="0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.655675"
                                 y3="-1.49775"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.03944"
                                 y3="0.526489"
                                 z3="0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.886624"
                                 y3="1.331471"
                                 z3="0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.313289"
                                 y3="-0.914029"
                                 z3="-0.000284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.899979"
                                 y3="1.911242"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.383163"
                                 y3="-0.019481"
                                 z3="-0.00026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.19135"
                                 y3="1.403619"
                                 z3="-0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.175031"
                                 y3="-1.785732"
                                 z3="0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.02966"
                                 y3="-2.347586"
                                 z3="-0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.556979"
                                 y3="-2.59063"
                                 z3="-0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.956801"
                                 y3="2.424165"
                                 z3="0.000564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.51127"
                                 y3="-1.990631"
                                 z3="-0.000443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.708599"
                                 y3="2.988117"
                                 z3="0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.071253"
                                 y3="2.051472"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.801914"
                                 y3="-1.595934"
                                 z3="-0.894094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.921277"
                                 y3="-2.858056"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.801686"
                                 y3="-1.5963"
                                 z3="0.894685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.414583"
                                 y3="2.107067"
                                 z3="0.000674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.145689"
                                 y3="0.524686"
                                 z3="0.000587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.1686999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O2/c1-8-4-9-5-10-6-11(17(18)19)2-3-13(10)16-14(9)7-12(8)15/h2-7H,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,12,9,15,14,11,6,8,17,13,10,7,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s2;;s3s6;;s6s8;s3s8;;s6s11;s4s11;s7s13;s8;s10;s5s15;s16s17;s11;s9;s12;s14;s15;s16;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.283313 0.000000 6.364875 6.414622 0.000000 11.072063 10.641852 4.839233 0.000000 1.295110 1.295515 5.675214 10.198764 0.000000 7.261608 6.479167 2.494805 4.249947 6.215948 0.000000 7.335453 7.005756 1.377464 3.737555 6.476361 1.466134 0.000000 4.810968 4.195888 2.489502 6.461958 3.783208 2.451242 2.815286 0.000000 6.100487 5.118307 2.876746 5.657405 4.971007 1.407969 2.467364 1.421651 0.000000 5.039336 5.065874 1.366211 6.058957 4.310071 2.811634 2.353176 1.464640 2.471905 0.000000 9.737445 8.892450 4.262158 2.454549 8.689562 2.477747 2.885153 4.928525 3.774908 5.073146 0.000000 8.582059 7.586482 3.777140 3.708777 7.474036 1.439482 2.497352 3.793051 2.504859 4.247901 1.388133 0.000000 9.778861 9.269038 3.704740 1.389182 8.863572 2.860980 2.466134 5.103686 4.268265 4.818926 1.462485 2.452009 0.000000 8.685222 8.428077 2.408141 2.431220 7.873491 2.486745 1.423057 4.238267 3.758899 3.650675 2.488864 2.838632 1.406051 0.000000 3.631164 2.768303 3.767519 7.880426 2.471652 3.775072 4.241032 1.427805 2.499403 2.499562 6.236311 5.003132 6.514005 5.664041 0.000000 4.162668 4.815478 2.413646 7.252356 3.773229 4.253574 3.670059 2.496828 3.781449 1.442081 6.479769 5.689922 6.098708 4.821587 2.855343 0.000000 2.374677 2.382209 4.200974 8.760923 1.474612 4.886968 5.027853 2.436732 3.755665 2.835539 7.362846 6.217141 7.442655 6.413681 1.394578 2.434651 0.000000 2.775699 3.674313 3.689958 8.503341 2.505907 5.102149 4.818988 2.861056 4.281708 2.466333 7.487726 6.527300 7.283796 6.078402 2.478403 1.387559 1.435969 0.000000 11.108651 10.098382 5.777165 2.884914 10.009636 3.873739 4.400564 6.304940 5.040414 6.565582 1.515767 2.535762 2.576030 3.867009 7.538886 7.982693 8.738554 8.953675 0.000000 6.343700 4.979136 3.973993 6.301103 5.113571 2.177275 3.472995 2.184697 1.097260 3.474840 4.142921 2.760104 4.933421 4.658079 2.746725 4.675588 4.131275 4.944335 5.175956 0.000000 8.781866 7.518075 4.670483 4.599143 7.594020 2.185809 3.487129 4.153772 2.740346 4.911104 2.149234 1.097327 3.451684 3.935930 5.150777 6.334929 6.472719 6.999808 2.738988 2.538978 0.000000 8.950085 8.958333 2.597833 2.698942 8.269207 3.468213 2.158681 4.848492 4.622814 3.959559 3.491853 3.933458 2.184784 1.094945 6.238380 4.883790 6.794597 6.232277 4.758548 5.598014 5.030708 0.000000 3.954072 2.416843 4.681391 8.405053 2.668109 4.171027 4.932367 2.202968 2.772018 3.502515 6.520880 5.190400 7.017670 6.338266 1.094654 3.949467 2.155372 3.461711 7.689032 2.565880 5.103641 7.027818 0.000000 4.844615 5.797839 2.603425 7.265677 4.672549 4.861472 3.976891 3.474873 4.640350 2.171871 6.861278 6.258585 6.252964 4.884726 3.948721 1.093749 3.442355 2.170066 8.376992 5.611708 7.022647 4.699362 5.043036 0.000000 2.419409 3.980649 4.587017 9.426216 2.692561 6.175181 5.801472 3.952685 5.373813 3.470251 8.532602 7.605823 8.252813 6.995031 3.447410 2.175798 2.182273 1.092677 10.010889 6.014083 8.092130 7.037929 4.332683 2.541542 0.000000 11.726925 10.765009 6.260129 2.879827 10.649233 4.526157 4.912253 6.940609 5.720015 7.120037 2.184433 3.272295 2.900194 4.227147 8.192705 8.509938 9.362146 9.522364 1.108478 5.889210 3.509729 5.005625 8.370390 8.844275 10.563254 0.000000 11.115050 9.897314 6.282798 3.972957 9.950470 4.081163 4.920611 6.387212 5.020661 6.882529 2.169964 2.642609 3.497539 4.657462 7.491207 8.323205 8.776174 9.163874 1.101939 4.918180 2.379374 5.635692 7.482993 8.839287 10.245441 1.779816 0.000000 11.726815 10.764878 6.260134 2.879975 10.649165 4.526113 4.912256 6.940555 5.719947 7.120015 2.184429 3.272233 2.900255 4.227191 8.192636 8.509921 9.362090 9.522330 1.108480 5.889116 3.509630 5.005693 8.370304 8.844278 10.563224 1.788779 1.779815 0.000000 11.297322 11.064599 4.947296 1.016648 10.514635 4.854369 4.060986 6.869713 6.238016 6.258786 3.384793 4.539414 2.095053 2.644263 8.297411 7.317183 9.051107 8.634635 3.900163 6.988657 5.498569 2.478153 8.922459 7.177463 9.485999 3.829210 4.989569 3.829364 0.000000 11.884596 11.318040 5.753509 1.015365 10.956992 4.847725 4.567452 7.184394 6.243433 6.917019 2.657142 4.033664 2.106250 3.357441 8.580455 8.164270 9.544377 9.378317 2.506034 6.756904 4.752266 3.711742 9.014974 8.231545 10.330391 2.327158 3.597517 2.327301 1.743114 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11N3O2</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="5.76476"
                                 y3="0.299631"
                                 z3="-0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.942606"
                                 y3="-1.830529"
                                 z3="-0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.460033"
                                 y3="1.627631"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.27505"
                                 y3="1.144115"
                                 z3="0.000499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.782883"
                                 y3="-0.544897"
                                 z3="-0.000481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.431803"
                                 y3="-0.670133"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.554225"
                                 y3="0.790882"
                                 z3="0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.002988"
                                 y3="-0.386615"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.140504"
                                 y3="-1.231314"
                                 z3="-0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.783343"
                                 y3="1.061462"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.899862"
                                 y3="-0.889027"
                                 z3="0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.63485"
                                 y3="-1.460566"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.010383"
                                 y3="0.569276"
                                 z3="0.00036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.854307"
                                 y3="1.369569"
                                 z3="0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.336444"
                                 y3="-0.89703"
                                 z3="-0.00033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.934611"
                                 y3="1.929896"
                                 z3="0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.409942"
                                 y3="-0.006834"
                                 z3="-0.000306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.22391"
                                 y3="1.417033"
                                 z3="-0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.155355"
                                 y3="-1.738314"
                                 z3="0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.012308"
                                 y3="-2.32106"
                                 z3="-0.000332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.540593"
                                 y3="-2.553838"
                                 z3="-0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.920046"
                                 y3="2.462539"
                                 z3="0.000518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.530051"
                                 y3="-1.974427"
                                 z3="-0.000489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.747606"
                                 y3="3.00754"
                                 z3="0.000212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.106437"
                                 y3="2.061307"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.781462"
                                 y3="-1.545972"
                                 z3="-0.89414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.905958"
                                 y3="-2.81166"
                                 z3="-0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.781235"
                                 y3="-1.546339"
                                 z3="0.894639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.379095"
                                 y3="2.155425"
                                 z3="0.000628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.116622"
                                 y3="0.576027"
                                 z3="0.000541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.1686999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O2/c1-8-4-9-5-10-6-11(17(18)19)2-3-13(10)16-14(9)7-12(8)15/h2-7H,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,12,9,15,14,11,6,8,17,13,10,7,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s2;;s3s6;;s6s8;s3s8;;s6s11;s4s11;s7s13;s8;s10;s5s15;s16s17;s11;s9;s12;s14;s15;s16;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2898256 0.1600206 0.1424885</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= 9316 NPrTT= 48637 LenC2= 7932 LenP2D= 26300.</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= 212 RedAO= T EigKep= 2.93D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-853.259965253239</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.343734853269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083769600030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.560546799483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.783188053786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.371150458590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.810603659107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.524954868333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.846195590257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.628738887858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.103784019525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.647187127955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018448240096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.651932599410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004745471456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.652966346442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001033747031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653245998043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279651601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653357945330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111947287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653376039959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018094629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653378757418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002717459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653530240752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151483334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653524449508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005791244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653531407349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006957842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653531402551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653531539656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653531603350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653531606286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653531606712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653531606736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.653531606750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-853.653531607</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.496461076478e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.530451557175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.556748159794e+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=259882781.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156758 IEndB=      156758 NGot=  2818572288 MDV=  2563521200</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2563521200 LenY=  2563475815</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571772 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=259735081.</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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 3.37D+03 4.69D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 5.50D+02 5.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 2.82D+00 1.85D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 2.82D-03 8.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 7.38D-07 8.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 7.01D-11 1.32D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 1.32D-14 1.08D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 460 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 244.84 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">479.599 -2.257 182.220 -0.025 0.013 72.694</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1218.917 -12.087 467.124 -0.068 0.045 111.476</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">PT1512.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 07:58:36 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.78619 -18.78513 -14.19668 -14.03804 -14.00030 -9.97854 -9.96656 -9.95604 -9.95569 -9.94292 -9.93856 -9.93679 -9.93599 -9.93536 -9.92799 -9.92649 -9.92154 -9.91887 -9.90996 -1.09339 -0.93775 -0.87748 -0.86888 -0.80332 -0.78365 -0.74776 -0.72936 -0.70279 -0.69468 -0.64867 -0.64034 -0.59709 -0.57292 -0.56790 -0.55241 -0.51274 -0.50619 -0.49280 -0.47870 -0.45918 -0.45462 -0.44111 -0.43179 -0.42321 -0.40867 -0.40690 -0.40002 -0.39759 -0.38807 -0.38396 -0.37844 -0.36447 -0.34876 -0.34241 -0.33113 -0.32396 -0.31901 -0.30152 -0.26912 -0.25457 -0.24711 -0.24430 -0.22520 -0.21813 -0.21104 -0.19156</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.12990 -0.10428 -0.05049 -0.04462 -0.02309 0.01144 0.02996 0.06759 0.07002 0.08278 0.08282 0.09220 0.11010 0.11810 0.12213 0.12486 0.13404 0.13573 0.14754 0.15218 0.15643 0.16948 0.17500 0.18794 0.18964 0.19507 0.20589 0.21222 0.21991 0.22242 0.24731 0.24934 0.25999 0.26709 0.27601 0.27741 0.28098 0.28919 0.29373 0.30426 0.31100 0.31903 0.32547 0.32970 0.33440 0.33941 0.34254 0.35501 0.35905 0.36337 0.37020 0.37219 0.38130 0.38565 0.38717 0.39058 0.40532 0.40948 0.41943 0.42416 0.42653 0.44168 0.45092 0.46182 0.47749 0.48206 0.48527 0.49035 0.51142 0.51622 0.52344 0.54386 0.54666 0.55595 0.56233 0.57229 0.59109 0.59631 0.61487 0.63373 0.64594 0.66731 0.67750 0.68232 0.68682 0.69855 0.71142 0.73353 0.74624 0.74766 0.77388 0.80323 0.81602 0.84422 0.85015 0.87495 0.89998 0.91779 0.92968 0.94237 0.97787 0.98354 0.99200 1.00911 1.02059 1.03385 1.03974 1.04349 1.06449 1.07553 1.09563 1.10941 1.11593 1.16916 1.19609 1.22426 1.28165 1.32036 1.32879 1.34850 1.37835 1.39903 1.42230 1.43774 1.53188 1.56499 1.76314 22.24595 22.40070 22.49609 22.54896 22.56229 22.58165 22.61346 22.62766 22.66209 22.70393 22.72701 22.74410 22.76598 22.78109 31.35955 31.46721 31.57532 41.46304 41.57071</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O 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="30">-0.217041 -0.222017 -0.024476 -0.684771 0.015417 0.453354 -0.031824 0.471418 -0.462744 -0.122565 0.330138 -0.610633 0.383564 -0.567097 -0.548969 -0.285661 0.379572 -0.382461 -0.847394 0.261396 0.240889 0.259690 0.290077 0.268816 0.287064 0.232473 0.248020 0.232481 0.321314 0.331968</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O 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="19">-0.217041 -0.222017 -0.024476 -0.031489 0.015417 0.453354 -0.031824 0.471418 -0.201348 -0.122565 0.330138 -0.369743 0.383564 -0.307406 -0.258892 -0.016844 0.379572 -0.095397 -0.134420</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.49610397e+00 -9.73837953e-02 8.93380471e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.79599434e+02 -2.25685314e+00 1.82220299e+02 -2.50505725e-02 1.32127421e-02 7.26944820e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.3590 -6.7503 -0.0005 0.0010 0.0011 7.1265 45.8970 56.8371 88.5167</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">45.8932 56.8361 88.4991 122.9445 124.5811 175.8420 199.9789 221.8979 233.3001 270.4567 313.7754 322.3200 344.0723 354.9864 392.5821 419.5946 423.6563 450.8657 471.7693 478.9967 486.7626 517.9546 529.7759 553.0970 598.1002 615.6063 648.1245 682.3632 701.9153 724.5937 742.3509 754.4413 769.7099 795.8854 800.7551 856.9855 864.0281 865.1372 880.9003 914.9148 933.1377 959.8650 1000.2565 1003.2124 1046.1784 1047.5577 1074.2560 1126.2677 1159.1480 1188.0645 1203.3064 1217.1504 1238.9016 1256.1148 1277.4241 1309.1221 1335.1440 1356.1351 1366.8933 1400.2977 1404.2022 1420.5101 1452.0604 1461.1677 1474.7174 1484.6200 1506.4634 1528.2088 1551.9229 1588.6267 1611.7071 1639.5908 1658.4798 2960.3399 3029.9538 3092.7107 3118.7353 3122.7186 3148.6626 3159.8063 3164.2268 3189.5105 3562.6909 3702.2169</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">6.9738 8.6778 4.2400 7.0683 5.9003 2.4427 1.2701 6.0330 5.5148 6.6900 3.1462 2.9888 4.5223 4.7350 1.4498 1.9556 7.2769 5.7669 2.9018 2.6855 1.4409 5.1698 4.7411 4.6693 5.6725 8.2243 7.0992 5.8740 5.3930 6.5145 6.3837 2.8585 6.4936 2.4045 5.9860 1.8253 2.9156 1.3266 1.7903 1.5022 4.3795 1.6424 1.3140 1.5349 1.4202 1.5319 2.3390 1.3802 2.8846 2.0755 2.6605 3.1413 2.2358 1.8383 2.0504 2.1307 3.5344 7.0237 6.3758 1.3105 3.1695 6.7096 2.3275 3.5895 1.0441 1.6342 4.8814 6.4274 7.5350 6.0738 6.8232 1.3844 3.9608 1.0397 1.0976 1.0958 1.0919 1.0921 1.0918 1.0921 1.0890 1.0967 1.0453 1.1035</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0087 0.0165 0.0196 0.0629 0.0540 0.0445 0.0299 0.1750 0.1769 0.2883 0.1825 0.1829 0.3154 0.3516 0.1316 0.2029 0.7695 0.6907 0.3805 0.3630 0.2012 0.8172 0.7840 0.8416 1.1956 1.8364 1.7570 1.6114 1.5655 2.0152 2.0727 0.9586 2.2667 0.8974 2.2615 0.7898 1.2824 0.5850 0.8185 0.7409 2.2468 0.8915 0.7746 0.9102 0.9158 0.9905 1.5903 1.0315 2.2836 1.7261 2.2696 2.7419 2.0219 1.7089 1.9713 2.1515 3.7121 7.6106 7.0187 1.5140 3.6822 7.9769 2.8914 4.5153 1.3378 2.1222 6.5270 8.8440 10.6923 9.0314 10.4426 2.1927 6.4188 5.3681 5.9367 6.1752 6.2574 6.2746 6.3771 6.4243 6.4243 6.5734 7.8174 8.9113</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0224 0.0193 0.4675 0.0831 10.1435 0.1045 1.0284 4.2107 0.1360 0.1788 1.8594 0.0395 0.8853 1.4595 53.7223 124.4939 0.9551 9.9515 4.6471 28.5419 79.6427 13.6544 2.6852 0.2552 1.3377 2.2403 2.5160 2.1645 16.3832 2.8860 3.7330 0.2335 14.0881 1.6127 1.4713 37.4443 2.3624 7.9019 38.3583 2.0372 4.6546 49.8587 0.0520 17.0929 6.7561 7.8628 32.2634 16.2198 12.3984 430.2444 350.0305 276.5085 21.9168 18.7386 13.9608 2.5674 76.1345 89.5317 63.6056 16.7979 3.2712 66.6522 11.0900 1.7306 15.0937 19.8424 323.8718 15.2266 106.6116 1.8507 412.9770 86.0578 278.7495 47.4365 20.1588 10.6429 12.4661 12.7095 10.3885 0.2780 4.3015 2.3290 204.5441 31.4051</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">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>
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               <property>
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