<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228832</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.05249"
                        y3="1.69164"
                        z3="-0.00147"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.53055"
                        y3="2.65919"
                        z3="0.00015"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.84112"
                        y3="-2.81597"
                        z3="0.00205"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.42783"
                        y3="-1.11924"
                        z3="0.0001"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.15491"
                        y3="-0.98133"
                        z3="0.00045"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.28757"
                        y3="1.28982"
                        z3="-0.0013"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.60629"
                        y3="0.93582"
                        z3="-0.00088"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.95764"
                        y3="-0.63614"
                        z3="-0.00053"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.53405"
                        y3="-0.23066"
                        z3="-0.00036"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.96765"
                        y3="0.3504"
                        z3="-0.00058"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.28664"
                        y3="1.22798"
                        z3="-0.00093"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.73646"
                        y3="-0.6405"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.22442"
                        y3="2.18404"
                        z3="-0.00097"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.65878"
                        y3="1.81481"
                        z3="-0.00039"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0359"
                        y3="0.7383"
                        z3="-0.00091"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.31297"
                        y3="-1.99388"
                        z3="-0.00069"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.31511"
                        y3="-0.03828"
                        z3="-0.00082"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.80955"
                        y3="-1.61522"
                        z3="0.00058"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.65966"
                        y3="-2.36592"
                        z3="-0.00095"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.66223"
                        y3="-1.39089"
                        z3="-0.00102"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.33684"
                        y3="0.4043"
                        z3="-0.00058"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.99569"
                        y3="3.25087"
                        z3="-0.00138"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.53164"
                        y3="-2.75964"
                        z3="-0.00062"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.08921"
                        y3="0.73661"
                        z3="-0.00086"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.92741"
                        y3="-3.42314"
                        z3="-0.0011"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.71114"
                        y3="-1.68418"
                        z3="-0.00125"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.95449"
                        y3="-1.62484"
                        z3="0.0011"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.43376"
                        y3="0.3655"
                        z3="-0.00029"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.72359"
                        y3="1.94468"
                        z3="-0.0016"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <formula concise="C14H8N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.17479999999983</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/C14H8N4O3/c15-14-17-12(20)11-13(18-14)21-9-5-8(19)6-3-1-2-4-7(6)10(9)16-11/h1-5,17H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,16,13,10,8,14,11,9,12,18,15,21,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.1,20.1/rA:29OO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s8;s8;s1s9;s4;s11;s2s10s13;s1s6s12;s8;s10;s3s5s12;s16;s17s19;s5s6s7;s13;s16;s17;s19;s20;s5;s7;s7;/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-14209.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=000228832.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228832</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 16 16 17 17 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">11 15 14 18 9 12 18 21 27 15 21 21 28 29 9 10 16 11 14 17 13 15 18 14 22 19 23 20 24 20 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4171 1.3697 1.2137 1.2012 1.3095 1.3934 1.4872 1.3975 1.0264 1.3678 1.373 1.3762 1.005 1.0157 1.4802 1.4119 1.4035 1.4795 1.4966 1.4024 1.3392 1.4109 1.4497 1.4811 1.0911 1.3971 1.094 1.3964 1.0953 1.3985 1.0906 1.0891</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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">11 9 18 18 21 15 21 21 28 9 9 10 4 4 8 8 8 14 1 1 9 4 4 15 11 11 14 2 2 10 1 1 6 8 8 19 10 10 20 3 3 5 16 16 20 17 17 19 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">15 12 21 27 27 21 28 29 29 10 16 16 8 11 11 14 17 17 9 13 13 15 18 18 14 22 22 10 13 13 6 12 12 19 23 23 20 24 24 5 12 12 20 25 25 19 26 26 6 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">116.7917 117.1742 122.7088 115.9443 121.3469 116.0578 122.7048 119.3509 117.9443 119.775 120.5644 119.6606 121.3699 123.1052 115.5249 122.4165 119.5834 118.0001 118.7242 115.349 125.9268 122.3474 117.6562 119.9965 120.0113 123.4524 116.5364 122.1753 121.4792 116.3455 112.1095 121.8573 126.0331 120.1092 119.7576 120.1331 120.483 118.8807 120.6363 113.7228 133.7554 112.5218 120.3547 119.6549 119.9904 119.809 120.0145 120.1765 122.682 120.1993 117.1187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">15 15 11 11 12 12 9 9 21 21 27 27 18 18 27 27 21 21 15 15 28 28 29 29 10 10 16 16 9 9 16 16 9 9 10 10 4 4 8 8 8 8 17 17 8 8 14 14 1 1 9 9 4 4 18 18 4 4 15 15 11 11 22 22 8 8 23 23 10 10 24 24 16 16 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">11 11 15 15 9 9 12 12 18 18 18 18 21 21 21 21 15 15 21 21 21 21 21 21 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">9 13 6 12 8 11 15 18 3 12 3 12 6 7 6 7 1 12 5 7 5 6 5 6 4 11 4 11 14 17 14 17 19 23 19 23 1 13 1 13 2 13 2 13 20 24 20 24 14 22 14 22 1 6 1 6 3 5 3 5 2 10 2 10 20 25 20 25 19 26 19 26 17 26 17 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">0.0239 -179.975 179.9907 -0.0091 -179.9878 0.0042 0.012 -179.9951 179.9727 0.0187 -0.0321 -179.9862 -0.0129 179.9887 179.9922 -0.0062 -179.9904 0.0095 -0.0017 179.9967 0.0063 -179.9921 179.998 -0.0004 -179.979 0.0284 0.024 -179.9686 0.0042 -179.9961 -179.9988 0.0009 179.9948 -0.0043 -0.0022 179.9987 -0.0227 179.9761 179.9698 -0.0314 179.9671 -0.036 -0.0327 179.9643 0.0012 179.9999 -179.9991 -0.0004 179.998 0.0001 -0.0008 -179.9988 -0.0097 179.9905 179.9975 -0.0023 0.0539 179.9957 -179.953 -0.0112 -179.969 0.0341 0.0291 -179.9678 0.0013 -179.9986 -179.9996 0.0005 -0.0021 179.9973 179.9992 -0.0014 0.0008 -179.9985 -179.9992 0.0014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 53766 LenC2= 8715 LenP2D= 28777.</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= 226 RedAO= T EigKep= 2.00D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 4 out of a maximum of 169</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="81">0.00911 0.00952 0.01070 0.01171 0.01236 0.01312 0.01546 0.01576 0.01742 0.01767 0.01780 0.01842 0.01880 0.01893 0.01951 0.02006 0.02006 0.02026 0.02080 0.02086 0.02092 0.02095 0.02116 0.02117 0.02125 0.02334 0.15087 0.16000 0.16000 0.16000 0.16000 0.16004 0.16017 0.16129 0.18924 0.22002 0.22593 0.23536 0.23736 0.24536 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25071 0.25398 0.26675 0.29482 0.31739 0.33177 0.33521 0.34208 0.34352 0.34448 0.34747 0.34772 0.34922 0.37171 0.39633 0.40200 0.41599 0.41834 0.43351 0.44228 0.44686 0.45044 0.45531 0.45713 0.45765 0.46116 0.46899 0.48876 0.49771 0.50020 0.51183 0.56438 0.61906 0.86304 1.02615</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.13307259D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00089444 0.00000083</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000062 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.69402 2.62985 2.41885 2.37516 2.53200 2.62433 2.75036 2.60814 1.93793 2.56369 2.54693 2.59047 1.92093 1.92522 2.77542 2.70241 2.68855 2.77670 2.83380 2.67826 2.59140 2.68294 2.77326 2.77080 2.06578 2.65653 2.06747 2.65927 2.06862 2.68614 2.06994 2.07019 2.07921 2.06021 2.17219 1.98131 2.12968 2.02706 2.15450 2.03671 2.09197 2.09332 2.10167 2.08820 2.10397 2.13908 2.04013 2.11837 2.08746 2.07735 2.05713 2.05717 2.16888 2.14607 2.07998 2.05714 2.10353 2.11509 2.06456 2.12363 2.11743 2.04213 1.98507 2.08468 2.21343 2.09606 2.06386 2.12327 2.10097 2.05577 2.12644 2.07191 2.25090 1.96037 2.09891 2.09097 2.09330 2.09476 2.09541 2.09301 2.13619 2.08974 2.05726 0.00003 -3.14157 3.14153 -0.00006 -3.14155 -0.00004 0.00000 3.14157 3.14131 0.00024 -0.00036 -3.14142 -0.00012 3.14149 3.14155 -0.00002 -3.14152 0.00007 -0.00005 3.14152 0.00001 -3.14157 3.14158 0.00001 3.14155 0.00003 -0.00006 -3.14158 -0.00005 3.14156 3.14156 -0.00001 -3.14157 0.00001 0.00001 3.14159 0.00002 -3.14157 3.14154 -0.00005 3.14150 0.00007 -0.00011 -3.14154 0.00001 3.14159 -3.14156 0.00002 -3.14151 0.00005 0.00007 -3.14155 0.00005 -3.14155 -3.14152 0.00007 0.00041 3.14141 -3.14120 -0.00021 -3.14152 -0.00008 0.00011 3.14154 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14158 -3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">-0.00049 -0.00017 -0.00072 -0.00056 -0.00012 -0.00040 -0.00050 0.00083 0.00002 0.00024 -0.00007 -0.00051 -0.00004 -0.00013 -0.00012 -0.00012 -0.00027 0.00014 -0.00004 -0.00007 -0.00008 -0.00012 0.00016 0.00000 -0.00002 -0.00012 0.00002 -0.00010 -0.00003 -0.00025 -0.00004 -0.00006 -0.00033 -0.00018 -0.00025 0.00036 -0.00011 0.00005 -0.00009 0.00021 -0.00012 -0.00004 -0.00011 0.00014 -0.00007 0.00000 0.00007 0.00003 -0.00014 0.00011 0.00021 -0.00013 -0.00008 0.00007 -0.00001 -0.00006 -0.00002 0.00007 -0.00005 0.00004 -0.00007 0.00003 -0.00022 0.00025 -0.00003 -0.00005 0.00016 -0.00011 0.00002 0.00000 -0.00001 -0.00003 -0.00029 0.00031 0.00002 0.00004 -0.00005 0.00001 0.00004 -0.00006 -0.00003 -0.00028 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">-0.00027 0.00013 0.00047 0.00031 0.00026 -0.00030 -0.00095 0.00021 0.00001 -0.00009 -0.00006 0.00006 -0.00008 0.00001 -0.00009 0.00001 0.00005 -0.00015 -0.00036 -0.00003 0.00011 0.00008 0.00019 -0.00046 -0.00005 -0.00015 0.00001 -0.00013 0.00000 -0.00001 -0.00002 -0.00002 -0.00013 -0.00012 -0.00005 -0.00003 0.00008 0.00017 -0.00002 -0.00007 0.00009 -0.00007 0.00012 -0.00004 -0.00006 -0.00008 0.00014 -0.00014 0.00004 0.00010 0.00023 -0.00007 -0.00016 0.00017 0.00024 -0.00041 -0.00007 -0.00020 0.00027 -0.00023 -0.00007 0.00030 0.00008 -0.00006 -0.00002 -0.00002 -0.00011 0.00013 -0.00005 -0.00009 0.00014 -0.00008 -0.00040 0.00047 0.00003 0.00004 -0.00007 0.00004 0.00002 -0.00007 -0.00017 0.00009 0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 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 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">-0.00095 -0.00037 -0.00090 -0.00063 -0.00027 -0.00070 -0.00094 0.00171 0.00003 0.00050 -0.00014 -0.00111 0.00000 -0.00029 -0.00032 -0.00025 -0.00060 0.00052 0.00012 -0.00009 -0.00011 -0.00038 0.00030 0.00026 -0.00004 -0.00016 0.00004 -0.00010 -0.00010 -0.00049 -0.00008 -0.00015 -0.00121 -0.00063 -0.00091 0.00194 -0.00103 0.00015 -0.00056 0.00128 -0.00072 -0.00010 -0.00052 0.00062 -0.00028 0.00005 0.00023 0.00016 -0.00057 0.00041 0.00068 -0.00043 -0.00025 0.00017 -0.00003 -0.00015 0.00003 0.00047 -0.00050 0.00030 -0.00022 -0.00008 -0.00079 0.00094 -0.00015 -0.00026 0.00100 -0.00074 0.00015 -0.00001 -0.00014 0.00016 -0.00106 0.00090 0.00002 0.00025 -0.00027 0.00004 0.00028 -0.00032 0.00015 -0.00127 0.00112 0.00006 0.00004 0.00018 0.00008 -0.00007 0.00003 0.00012 0.00020 0.00112 -0.00088 0.00138 -0.00061 0.00035 0.00031 0.00007 0.00002 -0.00032 -0.00020 0.00023 0.00027 -0.00001 -0.00006 -0.00002 -0.00006 0.00010 0.00000 0.00015 0.00005 0.00015 0.00008 0.00010 0.00004 -0.00007 -0.00004 -0.00003 0.00001 -0.00012 -0.00010 -0.00002 0.00000 0.00042 -0.00029 0.00049 -0.00023 -0.00003 0.00001 -0.00009 -0.00005 -0.00014 -0.00006 -0.00016 -0.00008 -0.00017 -0.00029 -0.00026 -0.00038 -0.00149 0.00076 -0.00141 0.00084 -0.00042 0.00029 -0.00049 0.00022 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">-0.00122 -0.00024 -0.00043 -0.00031 -0.00001 -0.00100 -0.00189 0.00192 0.00004 0.00041 -0.00019 -0.00105 -0.00008 -0.00027 -0.00041 -0.00023 -0.00055 0.00038 -0.00024 -0.00012 0.00000 -0.00030 0.00050 -0.00019 -0.00008 -0.00031 0.00005 -0.00023 -0.00010 -0.00050 -0.00010 -0.00017 -0.00134 -0.00076 -0.00096 0.00191 -0.00094 0.00032 -0.00058 0.00121 -0.00064 -0.00017 -0.00041 0.00058 -0.00035 -0.00002 0.00037 0.00002 -0.00053 0.00051 0.00090 -0.00050 -0.00040 0.00034 0.00022 -0.00056 -0.00004 0.00027 -0.00023 0.00007 -0.00030 0.00023 -0.00071 0.00088 -0.00016 -0.00028 0.00089 -0.00061 0.00010 -0.00010 0.00000 0.00008 -0.00146 0.00138 0.00005 0.00029 -0.00034 0.00008 0.00030 -0.00038 -0.00002 -0.00119 0.00120 0.00005 0.00003 0.00018 0.00008 -0.00007 0.00003 0.00011 0.00020 0.00111 -0.00086 0.00136 -0.00060 0.00035 0.00030 0.00007 0.00002 -0.00032 -0.00020 0.00022 0.00027 -0.00002 -0.00006 -0.00002 -0.00006 0.00009 0.00000 0.00014 0.00005 0.00014 0.00008 0.00010 0.00003 -0.00007 -0.00004 -0.00003 0.00001 -0.00011 -0.00009 -0.00002 0.00000 0.00042 -0.00029 0.00048 -0.00022 -0.00002 0.00001 -0.00009 -0.00005 -0.00014 -0.00006 -0.00015 -0.00008 -0.00016 -0.00028 -0.00025 -0.00037 -0.00147 0.00075 -0.00139 0.00083 -0.00042 0.00029 -0.00049 0.00021 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.69279 2.62961 2.41841 2.37485 2.53199 2.62333 2.74847 2.61006 1.93797 2.56410 2.54673 2.58942 1.92085 1.92495 2.77500 2.70218 2.68800 2.77708 2.83356 2.67814 2.59140 2.68265 2.77375 2.77061 2.06570 2.65623 2.06751 2.65904 2.06852 2.68564 2.06984 2.07002 2.07787 2.05945 2.17123 1.98322 2.12874 2.02738 2.15393 2.03793 2.09133 2.09315 2.10126 2.08878 2.10363 2.13905 2.04050 2.11839 2.08693 2.07786 2.05803 2.05667 2.16848 2.14641 2.08020 2.05658 2.10349 2.11536 2.06433 2.12370 2.11713 2.04236 1.98436 2.08556 2.21327 2.09578 2.06475 2.12266 2.10107 2.05568 2.12644 2.07199 2.24945 1.96174 2.09896 2.09126 2.09296 2.09485 2.09571 2.09263 2.13617 2.08855 2.05846 0.00008 -3.14154 -3.14147 0.00001 3.14157 -0.00001 0.00011 -3.14142 -3.14077 -0.00062 0.00101 3.14116 0.00023 -3.14139 -3.14156 0.00000 3.14135 -0.00013 0.00017 -3.14139 0.00000 3.14156 3.14157 -0.00005 -3.14154 0.00004 0.00008 -3.14153 0.00010 -3.14154 -3.14153 0.00002 3.14155 -0.00003 -0.00002 -3.14159 -0.00009 3.14153 3.14152 -0.00005 -3.14126 -0.00021 0.00037 3.14142 -0.00001 -3.14158 3.14153 -0.00004 3.14154 -0.00001 -0.00008 3.14155 -0.00012 3.14135 3.14142 -0.00030 -0.00106 -3.14103 3.14059 0.00062 3.14125 0.00020 -0.00038 -3.14143 0.00001 -3.14158 3.14158 -0.00001 0.00000 -3.14158 3.14157 -0.00001 0.00000 3.14159 3.14159 -0.00001</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">0.000833 0.000157 0.003802 0.000895</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">-5.224478e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 16 16 17 17 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">11 15 14 18 9 12 18 21 27 15 21 21 28 29 9 10 16 11 14 17 13 15 18 14 22 19 23 20 24 20 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4256 1.3917 1.28 1.2569 1.3399 1.3887 1.4554 1.3802 1.0255 1.3566 1.3478 1.3708 1.0165 1.0188 1.4687 1.4301 1.4227 1.4694 1.4996 1.4173 1.3713 1.4198 1.4675 1.4662 1.0932 1.4058 1.0941 1.4072 1.0947 1.4214 1.0954 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0007|-DE/DX =   -0.0006|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0008|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">11 9 18 18 21 15 21 21 28 9 9 10 4 4 8 8 8 14 1 1 9 4 4 15 11 11 14 2 2 10 1 1 6 8 8 19 10 10 20 3 3 5 16 16 20 17 17 19 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">15 12 21 27 27 21 28 29 29 10 16 16 8 11 11 14 17 17 9 13 13 15 18 18 14 22 22 10 13 13 6 12 12 19 23 23 20 24 24 5 12 12 20 25 25 19 26 26 6 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">119.1297 118.0411 124.4573 113.5209 122.0218 116.1418 123.4439 116.6951 119.861 119.9381 120.4166 119.6452 120.5488 122.5601 116.8911 121.3739 119.6026 119.0235 117.8649 117.8673 124.2678 122.9605 119.1742 117.8653 120.5236 121.1859 118.2905 121.6749 121.3196 117.0055 113.7363 119.4436 126.8201 120.0955 118.2503 121.6543 120.3769 117.7872 121.8359 118.7119 128.9672 112.3208 120.2587 119.8039 119.9375 120.0211 120.0582 119.9207 122.3946 119.7331 117.8723</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">15 15 11 11 12 12 9 9 21 21 27 27 18 18 27 27 21 21 15 15 28 28 29 29 10 10 16 16 9 9 16 16 9 9 10 10 4 4 8 8 8 8 17 17 8 8 14 14 1 1 9 9 4 4 18 18 4 4 15 15 11 11 22 22 8 8 23 23 10 10 24 24 16 16 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">11 11 15 15 9 9 12 12 18 18 18 18 21 21 21 21 15 15 21 21 21 21 21 21 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">9 13 6 12 8 11 15 18 3 12 3 12 6 7 6 7 1 12 5 7 5 6 5 6 4 11 4 11 14 17 14 17 19 23 19 23 1 13 1 13 2 13 2 13 20 24 20 24 14 22 14 22 1 6 1 6 3 5 3 5 2 10 2 10 20 25 20 25 19 26 19 26 17 26 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">0.0017 -179.9987 -180.0034 -0.0035 180.0023 -0.002 0.0001 -180.0013 -180.0165 0.0139 -0.0206 180.0098 -0.0067 -180.0057 -180.0023 -0.0013 180.004 0.0041 -0.0029 -180.0039 0.0006 180.0016 179.9995 0.0004 -180.0023 0.0018 -0.0032 -179.9991 -0.0027 -180.0017 -180.0018 -0.0007 180.0014 0.0006 0.0005 -180.0003 0.0011 180.0016 179.9969 -0.0027 -180.0051 0.0041 -0.0062 180.0031 0.0006 -180.0001 180.0017 0.0009 180.0047 0.0027 0.0043 180.0023 0.0027 180.0025 180.0041 0.004 0.0236 -180.0106 180.0223 -0.012 180.0044 -0.0048 0.0064 -180.0029 0.0 -180.0002 180.0008 0.0006 -0.0002 -180.0007 180.0006 0.0001 -0.0001 180.0004 180.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.05249"
                                 y3="1.691638"
                                 z3="-0.001471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.530552"
                                 y3="2.659187"
                                 z3="0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.841117"
                                 y3="-2.815972"
                                 z3="0.002046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.427834"
                                 y3="-1.119241"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.154906"
                                 y3="-0.98133"
                                 z3="0.000452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.287566"
                                 y3="1.289821"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.606289"
                                 y3="0.935817"
                                 z3="-0.000879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.95764"
                                 y3="-0.636143"
                                 z3="-0.000525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.534045"
                                 y3="-0.230662"
                                 z3="-0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.967648"
                                 y3="0.350396"
                                 z3="-0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.286643"
                                 y3="1.227979"
                                 z3="-0.000932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.736457"
                                 y3="-0.640503"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.224419"
                                 y3="2.184042"
                                 z3="-0.00097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.658779"
                                 y3="1.814814"
                                 z3="-0.00039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.035903"
                                 y3="0.738295"
                                 z3="-0.000914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.312972"
                                 y3="-1.993879"
                                 z3="-0.000687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.315113"
                                 y3="-0.038277"
                                 z3="-0.000818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.809554"
                                 y3="-1.615223"
                                 z3="0.000576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.659663"
                                 y3="-2.365915"
                                 z3="-0.000948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.662229"
                                 y3="-1.390894"
                                 z3="-0.001023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.336842"
                                 y3="0.4043"
                                 z3="-0.00058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.995694"
                                 y3="3.25087"
                                 z3="-0.001381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.531643"
                                 y3="-2.759642"
                                 z3="-0.000622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.089211"
                                 y3="0.736611"
                                 z3="-0.000861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.927409"
                                 y3="-3.42314"
                                 z3="-0.001095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.711135"
                                 y3="-1.684179"
                                 z3="-0.001251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.954494"
                                 y3="-1.62484"
                                 z3="0.001097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.433755"
                                 y3="0.365495"
                                 z3="-0.000288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.723587"
                                 y3="1.944675"
                                 z3="-0.001601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C14H8N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.17479999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8N4O3/c15-14-17-12(20)11-13(18-14)21-9-5-8(19)6-3-1-2-4-7(6)10(9)16-11/h1-5,17H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,16,13,10,8,14,11,9,12,18,15,21,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.1,20.1/rA:29OO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s8;s8;s1s9;s4;s11;s2s10s13;s1s6s12;s8;s10;s3s5s12;s16;s17s19;s5s6s7;s13;s16;s17;s19;s20;s5;s7;s7;/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">0.7255989 0.1850505 0.1474469</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">42.8029 -27.9385 -14.8644 -19.9749 -0.0032 0.0092</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4181.5901 -1924.4518 -122.8147 -384.6734 0.1072 -263.7403 0.2739 0.2283 0.1873 -1497.7730 -1268.7166 -335.2782 0.0163 0.1144 31.6021</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-0.437976"
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                                 z3="-0.000368">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.967402"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.722544"
                                 y3="1.913664"
                                 z3="-0.000404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C14H8N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.17479999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8N4O3/c15-14-17-12(20)11-13(18-14)21-9-5-8(19)6-3-1-2-4-7(6)10(9)16-11/h1-5,17H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,16,13,10,8,14,11,9,12,18,15,21,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.1,20.1/rA:29OO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s8;s8;s1s9;s4;s11;s2s10s13;s1s6s12;s8;s10;s3s5s12;s16;s17s19;s5s6s7;s13;s16;s17;s19;s20;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.791572 0.000000 4.873937 8.496129 0.000000 2.859783 5.563522 2.944348 0.000000 4.075362 8.596988 2.335730 3.717986 0.000000 2.301549 7.092275 4.176758 3.741433 2.390503 0.000000 4.630090 9.419516 4.713696 5.561011 2.379216 2.328757 0.000000 3.800746 3.720463 5.252504 2.439822 6.117572 5.612015 7.731570 0.000000 2.479824 4.223746 4.279641 1.339876 4.765468 4.145826 6.271303 1.468688 0.000000 4.273440 2.429602 6.628127 3.731775 7.272298 6.390870 8.640151 1.430056 2.509677 0.000000 1.425612 3.629399 5.147866 2.464431 4.970308 3.621052 5.929842 2.503643 1.469366 2.847858 0.000000 2.427939 6.324537 2.460365 1.388736 2.427830 2.482907 4.173103 3.702179 2.339517 4.848640 2.783546 0.000000 2.395924 2.395710 6.506208 3.727752 6.290257 4.696623 7.024212 2.911140 2.511695 2.528919 1.371309 4.154563 0.000000 3.756173 1.279999 7.217552 4.283546 7.391705 6.042803 8.367394 2.554749 2.943750 1.499584 2.464300 5.076868 1.466244 0.000000 1.391657 6.029548 3.676806 2.467730 2.685440 1.356646 3.548597 4.258695 2.791064 5.092483 2.429119 1.419752 3.663954 4.893118 0.000000 4.987142 4.895084 5.153852 2.870940 6.523622 6.502571 8.429748 1.422722 2.509378 2.466152 3.818540 4.259519 4.333862 3.850796 5.158844 0.000000 5.690571 2.863256 7.675595 4.900144 8.552402 7.793987 10.023183 2.460918 3.804279 1.417276 4.264960 6.126025 3.823604 2.513902 6.481682 2.833885 0.000000 3.752245 7.775749 1.256881 2.463578 1.455428 2.926361 3.745488 4.903331 3.680470 6.167757 4.250806 1.467545 5.621529 6.517865 2.473270 5.150334 7.363701 0.000000 6.232001 5.111146 6.445193 4.276263 7.919717 7.875241 9.833145 2.450744 3.795816 2.835108 4.953819 5.664572 5.182925 4.334480 6.523906 1.405777 2.449968 6.531193 0.000000 6.529342 4.270091 7.601727 5.119837 8.836925 8.444668 10.558264 2.835463 4.304141 2.450726 5.135385 6.467796 4.979639 3.812665 7.093103 2.451641 1.407225 7.521411 1.421442 0.000000 3.531688 8.297098 3.617392 4.190242 1.380167 1.347776 1.370817 6.386844 4.935308 7.347869 4.722033 2.802293 5.910389 7.184077 2.295257 7.059390 8.713695 2.509219 8.463178 9.205764 0.000000 2.623953 2.652930 7.233352 4.614438 6.696282 4.791983 7.064245 4.004286 3.501996 3.519590 2.151274 4.798624 1.093165 2.205492 4.010864 5.427004 4.709115 6.236293 6.249261 5.952250 6.099097 0.000000 5.097781 5.848045 4.267467 2.511988 5.895566 6.253149 7.973900 2.166699 2.701164 3.446817 4.156156 3.840078 4.946967 4.718777 4.968406 1.094056 3.927677 4.462907 2.188019 3.454144 6.610974 6.024198 0.000000 6.265143 2.498902 8.690020 5.850808 9.429218 8.471216 10.752562 3.439510 4.665007 2.157195 4.861596 7.004511 4.130758 2.677188 7.206011 3.928190 1.094665 8.304566 3.454882 2.191735 9.480814 4.832610 5.021744 0.000000 7.150311 6.183108 6.706840 4.930607 8.419951 8.634942 10.468457 3.442881 4.676572 3.930466 5.934332 6.304952 6.251996 5.429787 7.303193 2.169501 3.440795 6.985888 1.095365 2.185034 9.100053 7.326174 2.524435 4.362905 0.000000 7.605440 4.926990 8.586182 6.191486 9.903903 9.539682 11.651182 3.930950 5.399632 3.443208 6.201575 7.549436 5.952780 4.686586 8.188472 3.441525 2.173640 8.568614 2.184962 1.095496 10.296869 6.874973 4.360111 2.533424 2.514523 0.000000 5.100846 9.591483 2.473818 4.529453 1.025510 3.321357 2.623502 6.964083 5.669924 8.178587 5.971557 3.338659 7.302634 8.372847 3.710887 7.233272 9.418619 2.088360 8.606010 9.609593 2.111282 7.721675 6.502089 10.330267 9.012067 10.656436 0.000000 5.566491 10.356465 4.854723 6.185239 2.638893 3.274057 1.016514 8.464728 7.025816 9.455405 6.816134 4.806733 7.961654 9.271910 4.397583 9.048475 10.815753 4.093117 10.453722 11.266196 2.109113 8.048761 8.496380 11.589903 11.015959 12.352062 2.471748 0.000000 4.659909 9.370281 5.605703 6.081081 3.280489 2.474618 1.018782 8.080706 6.612566 8.853178 6.047853 4.721556 6.999346 8.408613 3.822172 8.913438 10.261137 4.547037 10.302441 10.915274 2.042510 6.881037 8.561611 10.909446 11.011264 12.010628 3.630977 1.761383 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7128395 0.1832227 0.1457582</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= 219 219 219 219 219 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 53766 LenC2= 8699 LenP2D= 28672.</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= 226 RedAO= T EigKep= 1.99D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 218 218 218 218 218 MxSgAt= 29 MxSgA2= 29.</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">-981.349783513992</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.319272760975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030510753018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.182997576618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.136275184357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.335939649309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.847057927308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.335742794386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000196854923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.145489629671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.190253164715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.033972312793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.888482683121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.703485143194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.330487169599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.434319070796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.730833927602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.376597804702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.057721266095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.678392462037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.301794657335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.737305685338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058913223301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.744743194766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007437509428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.748047260615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003304065849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.748390214287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000342953672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.748484261749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094047462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.748493434285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009172536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.748494480386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001046101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.748494706438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000226052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.748494779271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.748494789273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.748494790185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.748494790360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.748494790386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.748494790382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-981.748494790</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">9.781076557749e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.351934036924e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.862018295375e+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=335022702.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174548 IEndB=      174548 NGot=   939524096 MDV=   610349823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349823 LenY=   610298306</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=  25651 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">-3.21554374e+00 -3.64510841e-01 -1.22600364e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002793791 -0.003287209 0.000004480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063563477 0.061250642 0.000034154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016350443 -0.084820238 0.000049880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016108233 -0.013811263 0.000002484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004075368 0.033418637 -0.000056815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012683676 -0.015951267 0.000013210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009489699 -0.001452243 0.000001317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018085471 0.005064841 0.000004760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026439951 0.017993860 -0.000020093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001819101 0.006763315 0.000004094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013693284 -0.011325388 0.000003343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010653755 -0.003815093 -0.000027746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031215091 0.012633479 0.000002077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063668873 -0.050774950 -0.000042676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031136024 0.001895071 -0.000009095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005163730 -0.013456898 0.000002893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011311143 0.005531332 -0.000000909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033404328 0.068033210 0.000031818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003409880 -0.012690141 0.000000690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011404634 0.002880738 -0.000001692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010299697 0.003726269 -0.000007349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003102714 0.000414423 0.000004213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001752905 0.001792835 0.000000637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001663967 0.001096352 0.000001862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000620315 -0.003210994 -0.000000762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004059672 -0.001196896 -0.000000331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003543756 -0.001763823 0.000001715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008544213 -0.007679139 0.000005010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004777405 0.002740536 -0.000001169</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084820238</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019982500</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-981.765902673732</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.765950939600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048265868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.765627759574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000323180026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766092175781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000464416207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766137978358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045802577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766139872506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001894148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766140201248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766140246906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766140248565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766140249020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766140249089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766140249086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-981.766140249</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.773620523852e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.332231467669e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.852561990929e+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=335022702.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174548 IEndB=      174548 NGot=   939524096 MDV=   610349823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349823 LenY=   610298306</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=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.855940 -18.763697 -18.738011 -14.089918 -14.076331 -14.036363 -14.033719 -10.075459 -10.044147 -10.038258 -10.001927 -9.980358 -9.978020 -9.973021 -9.933077 -9.923645 -9.916972 -9.916913 -9.916608 -9.913304 -9.911030 -1.047327 -0.992847 -0.960441 -0.928705 -0.892896 -0.880125 -0.868363 -0.799609 -0.766227 -0.722934 -0.703041 -0.687913 -0.657507 -0.643449 -0.620216 -0.587601 -0.577229 -0.568035 -0.550204 -0.532449 -0.517874 -0.502560 -0.499836 -0.468875 -0.462739 -0.460649 -0.431083 -0.423372 -0.412631 -0.403685 -0.384152 -0.383455 -0.380426 -0.376918 -0.371190 -0.353141 -0.348456 -0.341942 -0.322102 -0.319258 -0.314737 -0.307530 -0.283306 -0.280251 -0.256076 -0.237773 -0.234620 -0.232830 -0.230745 -0.199873 -0.195182 -0.132677 -0.093504 -0.063269 -0.053461 -0.047144 0.001010 0.001143 0.032206 0.037848 0.041735 0.062045 0.075025 0.101177 0.110920 0.125069 0.130822 0.131653 0.137508 0.138193 0.145375 0.157177 0.164968 0.176497 0.178933 0.192552 0.201853 0.206841 0.213354 0.219280 0.222636 0.246883 0.247331 0.249256 0.257896 0.265562 0.270150 0.278152 0.289728 0.296545 0.298096 0.300412 0.312109 0.316887 0.320465 0.330623 0.333654 0.337121 0.339108 0.341190 0.346710 0.358664 0.368199 0.373095 0.374458 0.382913 0.386328 0.394885 0.396030 0.401541 0.404376 0.418829 0.425451 0.434718 0.439539 0.454259 0.456392 0.463702 0.468893 0.483449 0.498337 0.504468 0.508758 0.512315 0.520037 0.546181 0.566837 0.569170 0.586092 0.596189 0.606712 0.620186 0.627550 0.636829 0.644212 0.668976 0.669496 0.670639 0.695871 0.708963 0.710458 0.743370 0.761272 0.771627 0.772612 0.783701 0.787773 0.804220 0.829572 0.837642 0.851031 0.861025 0.870994 0.888042 0.903658 0.918481 0.938837 0.962079 0.974693 0.976068 0.992270 1.002193 1.008059 1.037791 1.046523 1.068021 1.098660 1.112637 1.143792 1.146531 1.162999 1.186942 1.231336 1.253290 1.299646 1.326220 1.367017 1.370740 1.446053 1.478362 1.509245 1.676280 1.712671 1.779604 22.236746 22.326541 22.394806 22.458352 22.510513 22.553398 22.575114 22.585857 22.634173 22.643237 22.689146 22.704304 22.739527 22.784774 31.386000 31.432545 31.508986 31.545461 41.497601 41.551387 41.571517</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1292.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 09:12:04 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13234 0.85927 0.95263 0.90352 0.99359 1.19558 1.24272 0.14471 0.34889 0.44451 1.13255 0.85914 0.97606 0.86861 1.18752 1.19871 0.97101 0.33372 0.33392 0.36449 1.13254 0.85913 0.97749 0.86173 1.31012 1.03127 1.02897 0.44044 0.20251 0.36901 1.15976 0.83020 0.88864 0.77732 0.92629 1.16634 0.82183 -0.12999 0.22934 0.25890 1.15919 0.83108 0.83231 0.72588 0.99433 0.96950 1.15241 0.21423 0.06850 0.46676 1.15960 0.83045 0.87676 0.72336 0.90373 1.11965 0.95676 -0.10628 0.27519 0.31101 1.15904 0.83138 0.82095 0.73001 0.95615 1.00212 1.20273 0.15250 0.22698 0.52164 1.17432 0.81372 0.75088 0.50166 0.89810 0.93259 0.78389 -0.22990 -0.17342 0.21887 1.17432 0.81383 0.76244 0.43389 0.92678 0.87924 0.78706 -0.07491 0.23935 0.22196 1.17435 0.81375 0.75221 0.49213 0.92714 0.90363 0.77453 -0.15649 -0.15849 0.22955 1.17447 0.81380 0.77897 0.30053 0.75999 0.94463 0.82395 -0.06324 -0.08047 0.21092 1.17417 0.81419 0.74968 0.39512 0.87527 0.88336 0.88670 -0.00560 0.07118 0.26598 1.17431 0.81399 0.74554 0.60866 0.90170 0.94925 0.79117 0.16074 0.17772 0.24187 1.17454 0.81380 0.78471 0.35720 0.89178 0.89588 0.71087 0.15083 0.07029 0.19049 1.17438 0.81402 0.78370 0.26710 0.84006 0.88315 0.80807 -0.09387 0.18968 0.18517 1.17438 0.81397 0.75532 0.56099 0.94899 0.92679 0.73563 0.11870 0.13154 0.21880 1.17438 0.81398 0.75504 0.56381 0.93592 0.94343 0.73155 0.12963 0.12360 0.21829 1.17453 0.81392 0.78853 0.23402 0.84161 0.88174 0.76477 0.13743 0.06539 0.16417 1.17442 0.81411 0.75603 0.53547 0.91658 0.94283 0.74196 -0.03353 0.14175 0.24322 1.17443 0.81413 0.75681 0.53632 0.94096 0.91861 0.73992 0.13036 -0.02655 0.24170 1.17439 0.81441 0.78383 0.16775 0.88570 0.85624 0.79595 0.00514 0.16650 0.16024 0.50504 0.20882 0.51007 0.19553 0.50949 0.20009 0.51527 0.24855 0.51526 0.24889 0.48510 0.17555 0.48959 0.17778 0.48070 0.15306</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.217769 -0.225732 -0.213211 0.071364 -0.414198 -0.050242 -0.603499 0.329280 -0.163969 0.247689 0.336451 -0.110043 -0.564943 -0.040401 0.148540 -0.385103 -0.389633 0.133883 -0.232834 -0.226688 0.189845 0.286133 0.294401 0.290427 0.236187 0.235843 0.339345 0.332634 0.366244</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">-3.54759222e+00 -4.19125424e-01 3.39107184e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-9.0171 -1.0653 0.0009</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.0798</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.6647 -136.4808 -121.8211</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.9969 0.0031 0.0060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">44.3241 -29.4920 -14.8322 -21.9969 0.0031 0.0060</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-383.1193 7.7933 0.2031 -0.1602 -53.3308 0.0867 -2.6804 6.0391 0.0760 0.0108</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4207.3015 -1981.8075 -123.8551 -415.9470 0.2224 -305.6365 0.2154 0.2633 0.1663 -1540.9352 -1282.7887 -343.4630 0.1222 0.1563 24.7800</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">-981.7661402</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.416E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.125E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">32.9539134,-21.9265451,-11.0273683,-16.3541866,0.0023402,0.0044505</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H8N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.5475922 -0.4191254 0.0003391</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.06779495"
                        y3="1.69443073"
                        z3="-0.00089793">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000213501 0.000192711 0.000004627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000554255 -0.000456102 -0.000007710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000089526 0.000558581 -0.000027963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000255571 0.000050410 -0.000000707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000443310 -0.001558271 -0.000018681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000158161 -0.000015551 0.000001054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000565421 -0.000189058 -0.000000244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000289444 -0.000219861 0.000003450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000117352 -0.000136848 -0.000007830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000062545 0.000138510 -0.000007217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000605604 0.000043908 0.000000459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000604162 -0.000015014 -0.000019084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000152126 0.000020182 -0.000007801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000521314 0.000399824 0.000023619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000612084 -0.000359710 -0.000004404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000174970 0.000326446 0.000001645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000081669 -0.000145774 -0.000001377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000654836 0.000034614 0.000069940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000025991 0.000138463 -0.000000437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000106903 -0.000032150 0.000000081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000458684 0.001280766 -0.000002142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000058269 -0.000008819 -0.000000783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000078468 -0.000102849 -0.000000194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000020941 -0.000017378 0.000000093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000040352 0.000054362 -0.000000238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000071268 -0.000018830 0.000000475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000168299 0.000165510 0.000001284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000026705 0.000022536 -0.000000885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000160064 -0.000150609 0.000000971</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.61313798"
                        y3="2.71816272"
                        z3="-0.00129451"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.79131236"
                        y3="-2.86459817"
                        z3="0.00037511"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.43797589"
                        y3="-1.09513681"
                        z3="-0.00036823"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.15376654"
                        y3="-0.96740211"
                        z3="-0.00003206"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.33119537"
                        y3="1.27712024"
                        z3="-0.00063441"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.62907861"
                        y3="0.89917834"
                        z3="-0.00020518"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.95344973"
                        y3="-0.61159406"
                        z3="-0.00059159"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.54740541"
                        y3="-0.18723161"
                        z3="-0.00056349"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.99476385"
                        y3="0.36857114"
                        z3="-0.00085086"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.28981343"
                        y3="1.25937896"
                        z3="-0.00085188"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7486487"
                        y3="-0.63608995"
                        z3="-0.00040116"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.27017277"
                        y3="2.21822399"
                        z3="-0.00108804"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6857107"
                        y3="1.83596274"
                        z3="-0.0011592"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.08389714"
                        y3="0.74351303"
                        z3="-0.00063415"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.28852606"
                        y3="-1.99429465"
                        z3="-0.00034241"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.34916755"
                        y3="-0.04887482"
                        z3="-0.00084059"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.8473732"
                        y3="-1.60896802"
                        z3="-0.00021977"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.63659879"
                        y3="-2.39292923"
                        z3="-0.00034183"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.6716296"
                        y3="-1.41865593"
                        z3="-0.00059015"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.35304542"
                        y3="0.39830194"
                        z3="-0.00029906"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.02094809"
                        y3="3.28259987"
                        z3="-0.0012603"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.47385606"
                        y3="-2.72454844"
                        z3="-0.00014119"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.12209315"
                        y3="0.72628831"
                        z3="-0.00104511"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.88915573"
                        y3="-3.45878081"
                        z3="-0.00014587"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.72030648"
                        y3="-1.73549548"
                        z3="-0.00059493"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.93561708"
                        y3="-1.63101363"
                        z3="0.00025728"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.46048551"
                        y3="0.31431726"
                        z3="0.00006448"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.72254361"
                        y3="1.91366443"
                        z3="-0.00040396"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.17479999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H8N4O3/c15-14-17-12(20)11-13(18-14)21-9-5-8(19)6-3-1-2-4-7(6)10(9)16-11/h1-5,17H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,16,13,10,8,14,11,9,12,18,15,21,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.1,20.1/rA:29OO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s8;s8;s1s9;s4;s11;s2s10s13;s1s6s12;s8;s10;s3s5s12;s16;s17s19;s5s6s7;s13;s16;s17;s19;s20;s5;s7;s7;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228832</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H8N4O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.0678"
                        y3="1.69443"
                        z3="-0.0009"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.61314"
                        y3="2.71816"
                        z3="-0.0013"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.79131"
                        y3="-2.8646"
                        z3="0.00038"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.43798"
                        y3="-1.09514"
                        z3="-0.00037"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.15377"
                        y3="-0.9674"
                        z3="-0.00003"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.3312"
                        y3="1.27712"
                        z3="-0.00063"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.62908"
                        y3="0.89918"
                        z3="-0.00021"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.95345"
                        y3="-0.61159"
                        z3="-0.00059"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.54741"
                        y3="-0.18723"
                        z3="-0.00056"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.99476"
                        y3="0.36857"
                        z3="-0.00085"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.28981"
                        y3="1.25938"
                        z3="-0.00085"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.74865"
                        y3="-0.63609"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.27017"
                        y3="2.21822"
                        z3="-0.00109"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.68571"
                        y3="1.83596"
                        z3="-0.00116"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0839"
                        y3="0.74351"
                        z3="-0.00063"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.28853"
                        y3="-1.9943"
                        z3="-0.00034"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.34917"
                        y3="-0.04888"
                        z3="-0.00084"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.84737"
                        y3="-1.60897"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6366"
                        y3="-2.39293"
                        z3="-0.00034"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.67163"
                        y3="-1.41866"
                        z3="-0.00059"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.35304"
                        y3="0.3983"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.02095"
                        y3="3.2826"
                        z3="-0.00126"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.47386"
                        y3="-2.72455"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.12209"
                        y3="0.72629"
                        z3="-0.00105"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.88916"
                        y3="-3.45878"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.72031"
                        y3="-1.7355"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.93562"
                        y3="-1.63101"
                        z3="0.00026"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.46049"
                        y3="0.31432"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.72254"
                        y3="1.91366"
                        z3="-0.0004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <formula concise="C14H8N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.17479999999983</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/C14H8N4O3/c15-14-17-12(20)11-13(18-14)21-9-5-8(19)6-3-1-2-4-7(6)10(9)16-11/h1-5,17H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,16,13,10,8,14,11,9,12,18,15,21,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.1,20.1/rA:29OO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s8;s8;s1s9;s4;s11;s2s10s13;s1s6s12;s8;s10;s3s5s12;s16;s17s19;s5s6s7;s13;s16;s17;s19;s20;s5;s7;s7;/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-14619.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=000228832-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228832</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.001555 0.000311 0.006911 0.001685</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.913878e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1520.5412479462</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.067795"
                                 y3="1.694431"
                                 z3="-0.000898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.613138"
                                 y3="2.718163"
                                 z3="-0.001295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.791312"
                                 y3="-2.864598"
                                 z3="0.000375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.437976"
                                 y3="-1.095137"
                                 z3="-0.000368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.153767"
                                 y3="-0.967402"
                                 z3="-0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.331195"
                                 y3="1.27712"
                                 z3="-0.000634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.629079"
                                 y3="0.899178"
                                 z3="-0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.95345"
                                 y3="-0.611594"
                                 z3="-0.000592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.547405"
                                 y3="-0.187232"
                                 z3="-0.000563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.994764"
                                 y3="0.368571"
                                 z3="-0.000851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.289813"
                                 y3="1.259379"
                                 z3="-0.000852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.748649"
                                 y3="-0.63609"
                                 z3="-0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.270173"
                                 y3="2.218224"
                                 z3="-0.001088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.685711"
                                 y3="1.835963"
                                 z3="-0.001159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.083897"
                                 y3="0.743513"
                                 z3="-0.000634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.288526"
                                 y3="-1.994295"
                                 z3="-0.000342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.349168"
                                 y3="-0.048875"
                                 z3="-0.000841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.847373"
                                 y3="-1.608968"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.636599"
                                 y3="-2.392929"
                                 z3="-0.000342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.67163"
                                 y3="-1.418656"
                                 z3="-0.00059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.353045"
                                 y3="0.398302"
                                 z3="-0.000299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.020948"
                                 y3="3.2826"
                                 z3="-0.00126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.473856"
                                 y3="-2.724548"
                                 z3="-0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.122093"
                                 y3="0.726288"
                                 z3="-0.001045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.889156"
                                 y3="-3.458781"
                                 z3="-0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.720306"
                                 y3="-1.735495"
                                 z3="-0.000595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.935617"
                                 y3="-1.631014"
                                 z3="0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.460486"
                                 y3="0.314317"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.722544"
                                 y3="1.913664"
                                 z3="-0.000404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C14H8N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.17479999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8N4O3/c15-14-17-12(20)11-13(18-14)21-9-5-8(19)6-3-1-2-4-7(6)10(9)16-11/h1-5,17H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,16,13,10,8,14,11,9,12,18,15,21,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.1,20.1/rA:29OO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s8;s8;s1s9;s4;s11;s2s10s13;s1s6s12;s8;s10;s3s5s12;s16;s17s19;s5s6s7;s13;s16;s17;s19;s20;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.791572 0.000000 4.873937 8.496129 0.000000 2.859784 5.563522 2.944348 0.000000 4.075362 8.596988 2.335730 3.717986 0.000000 2.301549 7.092275 4.176757 3.741433 2.390503 0.000000 4.630091 9.419516 4.713696 5.561011 2.379216 2.328757 0.000000 3.800746 3.720463 5.252504 2.439822 6.117573 5.612015 7.731570 0.000000 2.479824 4.223747 4.279640 1.339876 4.765468 4.145825 6.271303 1.468688 0.000000 4.273440 2.429603 6.628126 3.731775 7.272298 6.390870 8.640151 1.430055 2.509678 0.000000 1.425612 3.629399 5.147865 2.464432 4.970308 3.621051 5.929842 2.503643 1.469366 2.847859 0.000000 2.427940 6.324537 2.460365 1.388736 2.427830 2.482906 4.173103 3.702180 2.339517 4.848640 2.783546 0.000000 2.395924 2.395710 6.506208 3.727752 6.290257 4.696623 7.024213 2.911140 2.511695 2.528919 1.371309 4.154563 0.000000 3.756173 1.279999 7.217552 4.283546 7.391706 6.042803 8.367395 2.554749 2.943751 1.499584 2.464300 5.076869 1.466244 0.000000 1.391657 6.029548 3.676806 2.467730 2.685441 1.356646 3.548598 4.258695 2.791064 5.092483 2.429119 1.419752 3.663954 4.893118 0.000000 4.987143 4.895085 5.153851 2.870940 6.523622 6.502570 8.429748 1.422722 2.509378 2.466152 3.818540 4.259519 4.333862 3.850796 5.158844 0.000000 5.690571 2.863257 7.675595 4.900144 8.552403 7.793987 10.023184 2.460918 3.804280 1.417276 4.264961 6.126026 3.823604 2.513902 6.481682 2.833885 0.000000 3.752245 7.775749 1.256881 2.463578 1.455429 2.926361 3.745489 4.903331 3.680469 6.167757 4.250806 1.467544 5.621529 6.517865 2.473270 5.150334 7.363701 0.000000 6.232001 5.111146 6.445193 4.276263 7.919718 7.875241 9.833146 2.450744 3.795816 2.835108 4.953820 5.664572 5.182924 4.334480 6.523906 1.405777 2.449968 6.531193 0.000000 6.529342 4.270091 7.601727 5.119838 8.836926 8.444668 10.558265 2.835463 4.304142 2.450726 5.135386 6.467797 4.979639 3.812666 7.093104 2.451641 1.407225 7.521411 1.421442 0.000000 3.531688 8.297098 3.617392 4.190242 1.380166 1.347775 1.370817 6.386843 4.935308 7.347869 4.722032 2.802293 5.910389 7.184077 2.295257 7.059390 8.713695 2.509219 8.463178 9.205764 0.000000 2.623953 2.652930 7.233351 4.614438 6.696282 4.791983 7.064245 4.004286 3.501996 3.519590 2.151274 4.798625 1.093165 2.205492 4.010863 5.427004 4.709116 6.236293 6.249261 5.952251 6.099096 0.000000 5.097780 5.848045 4.267467 2.511988 5.895566 6.253148 7.973900 2.166699 2.701163 3.446817 4.156156 3.840078 4.946967 4.718777 4.968406 1.094055 3.927677 4.462907 2.188019 3.454144 6.610973 6.024197 0.000000 6.265143 2.498902 8.690020 5.850808 9.429219 8.471216 10.752562 3.439510 4.665007 2.157195 4.861596 7.004511 4.130758 2.677188 7.206011 3.928190 1.094665 8.304566 3.454882 2.191735 9.480813 4.832610 5.021743 0.000000 7.150312 6.183108 6.706840 4.930607 8.419951 8.634942 10.468458 3.442881 4.676573 3.930466 5.934333 6.304953 6.251996 5.429788 7.303194 2.169501 3.440795 6.985888 1.095365 2.185035 9.100053 7.326175 2.524435 4.362905 0.000000 7.605439 4.926990 8.586182 6.191486 9.903903 9.539681 11.651182 3.930949 5.399632 3.443207 6.201574 7.549436 5.952779 4.686585 8.188471 3.441525 2.173639 8.568613 2.184961 1.095495 10.296868 6.874972 4.360111 2.533423 2.514523 0.000000 5.100846 9.591483 2.473818 4.529452 1.025510 3.321357 2.623502 6.964084 5.669924 8.178587 5.971557 3.338658 7.302634 8.372847 3.710888 7.233271 9.418620 2.088360 8.606010 9.609594 2.111283 7.721675 6.502089 10.330266 9.012067 10.656435 0.000000 5.566492 10.356466 4.854723 6.185239 2.638893 3.274057 1.016514 8.464729 7.025816 9.455406 6.816134 4.806733 7.961655 9.271911 4.397584 9.048475 10.815754 4.093117 10.453722 11.266197 2.109114 8.048761 8.496381 11.589903 11.015959 12.352062 2.471748 0.000000 4.659909 9.370282 5.605703 6.081081 3.280488 2.474619 1.018782 8.080706 6.612566 8.853179 6.047853 4.721556 6.999346 8.408614 3.822173 8.913439 10.261137 4.547037 10.302442 10.915274 2.042511 6.881037 8.561611 10.909446 11.011264 12.010628 3.630977 1.761383 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H8N4O3</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="0.94904"
                                 y3="-1.721266"
                                 z3="-0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.741223"
                                 y3="-2.701363"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.714937"
                                 y3="2.821516"
                                 z3="0.000147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.345225"
                                 y3="1.074046"
                                 z3="-0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.059666"
                                 y3="0.911715"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.216228"
                                 y3="-1.32505"
                                 z3="-0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.517532"
                                 y3="-0.968523"
                                 z3="0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0506"
                                 y3="0.612794"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.648568"
                                 y3="0.175357"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.100996"
                                 y3="-0.357632"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.404458"
                                 y3="-1.27359"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.651567"
                                 y3="0.602814"
                                 z3="-0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.393704"
                                 y3="-2.223264"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.805621"
                                 y3="-1.827838"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.973953"
                                 y3="-0.779851"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.372785"
                                 y3="1.998555"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.451454"
                                 y3="0.072409"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.759303"
                                 y3="1.565418"
                                 z3="-0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.717088"
                                 y3="2.409726"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.761146"
                                 y3="1.445133"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.246217"
                                 y3="-0.455786"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.154402"
                                 y3="-3.289915"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.55135"
                                 y3="2.72119"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.231564"
                                 y3="-0.695523"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.959708"
                                 y3="3.477883"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.806826"
                                 y3="1.771724"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.847662"
                                 y3="1.568017"
                                 z3="0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.354349"
                                 y3="-0.391429"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.601546"
                                 y3="-1.983835"
                                 z3="0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C14H8N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.17479999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8N4O3/c15-14-17-12(20)11-13(18-14)21-9-5-8(19)6-3-1-2-4-7(6)10(9)16-11/h1-5,17H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,16,13,10,8,14,11,9,12,18,15,21,7,4,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.1,20.1/rA:29OO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4s8;s8;s1s9;s4;s11;s2s10s13;s1s6s12;s8;s10;s3s5s12;s16;s17s19;s5s6s7;s13;s16;s17;s19;s20;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7128395 0.1832227 0.1457581</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 53766 LenC2= 8699 LenP2D= 28672.</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= 226 RedAO= T EigKep= 1.99D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 218 218 218 218 218 MxSgAt= 29 MxSgA2= 29.</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">-981.349436565894</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.291997113579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.057439452314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.216250542414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075746571165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.900791179596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.315459362818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.900621619131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000169560465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.934040372561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.966581246570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.660454505411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.726414132850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.868397573242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.792056932170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.356137330774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.487739757533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.236866548730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.119270782045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.690237419716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.453370870986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.734486126712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044248706996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.759083620646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024597493934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.765106385408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006022764761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.765957786159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000851400751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766107765369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149979210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766121729297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013963927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766124535619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002806322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766125020850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000485231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766125304377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766125319158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766125324295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766125324665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766125324731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.766125324719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-981.766125325</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">9.773621436386e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.332231616797e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.852562099888e+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=335023070.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174916 IEndB=      174916 NGot=   939524096 MDV=   610349455</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349455 LenY=   610297938</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=  25651 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523576 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=334857019.</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= 25651 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.23D-14 1.11D-09 XBig12= 2.90D+03 4.89D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.23D-14 1.11D-09 XBig12= 1.04D+03 8.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.23D-14 1.11D-09 XBig12= 3.09D+00 1.59D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.23D-14 1.11D-09 XBig12= 2.12D-03 3.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.23D-14 1.11D-09 XBig12= 6.82D-07 7.46D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.23D-14 1.11D-09 XBig12= 6.64D-11 6.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.23D-14 1.11D-09 XBig12= 6.87D-15 8.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 457 with 90 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 239.97 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">431.244 10.495 218.694 -0.001 0.000 69.965</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1080.519 177.658 602.634 -0.012 0.000 106.672</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">PT2273.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 09:21:42 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.85594 -18.76370 -18.73801 -14.08992 -14.07633 -14.03636 -14.03372 -10.07546 -10.04415 -10.03826 -10.00192 -9.98036 -9.97802 -9.97302 -9.93307 -9.92364 -9.91697 -9.91691 -9.91661 -9.91330 -9.91103 -1.04733 -0.99285 -0.96044 -0.92870 -0.89290 -0.88012 -0.86836 -0.79961 -0.76622 -0.72293 -0.70304 -0.68791 -0.65751 -0.64345 -0.62022 -0.58760 -0.57723 -0.56803 -0.55020 -0.53245 -0.51787 -0.50256 -0.49983 -0.46887 -0.46274 -0.46065 -0.43108 -0.42337 -0.41263 -0.40368 -0.38415 -0.38345 -0.38043 -0.37692 -0.37119 -0.35314 -0.34846 -0.34194 -0.32210 -0.31926 -0.31474 -0.30753 -0.28331 -0.28025 -0.25608 -0.23777 -0.23462 -0.23283 -0.23074 -0.19987 -0.19518</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.13268 -0.09350 -0.06327 -0.05346 -0.04714 0.00101 0.00114 0.03221 0.03785 0.04173 0.06205 0.07503 0.10118 0.11093 0.12507 0.13082 0.13166 0.13751 0.13819 0.14538 0.15718 0.16497 0.17650 0.17893 0.19256 0.20186 0.20686 0.21336 0.21928 0.22264 0.24689 0.24735 0.24927 0.25790 0.26556 0.27015 0.27816 0.28973 0.29655 0.29810 0.30041 0.31211 0.31690 0.32047 0.33063 0.33366 0.33713 0.33911 0.34119 0.34671 0.35866 0.36820 0.37310 0.37447 0.38292 0.38633 0.39489 0.39603 0.40154 0.40440 0.41883 0.42545 0.43472 0.43954 0.45426 0.45639 0.46371 0.46890 0.48345 0.49834 0.50447 0.50876 0.51232 0.52004 0.54618 0.56684 0.56917 0.58609 0.59619 0.60671 0.62019 0.62755 0.63683 0.64421 0.66897 0.66950 0.67064 0.69587 0.70896 0.71046 0.74337 0.76127 0.77163 0.77261 0.78370 0.78778 0.80421 0.82957 0.83764 0.85103 0.86103 0.87100 0.88804 0.90366 0.91848 0.93884 0.96208 0.97469 0.97607 0.99227 1.00220 1.00806 1.03779 1.04652 1.06803 1.09866 1.11264 1.14380 1.14654 1.16301 1.18694 1.23134 1.25329 1.29965 1.32622 1.36702 1.37074 1.44606 1.47836 1.50924 1.67628 1.71267 1.77961 22.23675 22.32654 22.39481 22.45836 22.51051 22.55340 22.57512 22.58586 22.63417 22.64324 22.68915 22.70431 22.73953 22.78478 31.38600 31.43255 31.50899 31.54546 41.49760 41.55139 41.57152</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.217775 -0.225729 -0.213212 0.071333 -0.414201 -0.050253 -0.603506 0.329253 -0.163929 0.247690 0.336470 -0.110044 -0.564942 -0.040413 0.148542 -0.385101 -0.389614 0.133886 -0.232838 -0.226689 0.189865 0.286129 0.294403 0.290423 0.236187 0.235841 0.339341 0.332636 0.366245</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.217775 -0.225729 -0.213212 0.071333 -0.074860 -0.050253 0.095375 0.329253 -0.163929 0.247690 0.336470 -0.110044 -0.278813 -0.040413 0.148542 -0.090697 -0.099191 0.133886 0.003349 0.009152 0.189865</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">3.55134236e+00 3.86061918e-01 -1.00925604e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.31243880e+02 1.04953036e+01 2.18693522e+02 -7.92656585e-04 -2.44023537e-04 6.99648239e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0010 0.0005 0.0008 4.7146 6.4693 11.1306 40.3374 56.2258 113.3262</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">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="81">40.3044 56.2129 113.3260 127.5557 153.2025 159.2733 161.5915 226.7843 242.9907 243.9013 278.5563 313.6857 345.2899 365.4067 376.1015 421.9846 430.7056 436.5849 471.0352 488.4732 509.6637 518.9269 558.6562 568.4696 587.8937 606.9492 624.4601 656.3267 670.8504 670.8625 677.6858 700.5194 717.3340 739.2158 765.7557 787.6281 793.8900 801.7195 824.4837 879.2285 921.6474 944.9607 997.4497 997.6575 1013.6121 1025.4910 1032.7077 1065.5075 1080.3146 1099.1400 1122.1912 1142.8359 1172.8685 1221.1588 1265.8940 1295.6988 1299.9797 1320.6389 1330.2808 1381.2414 1392.2519 1449.3247 1454.2781 1467.5239 1490.3484 1496.6990 1533.4908 1566.5837 1576.6210 1611.1169 1621.7044 1632.9959 1663.7323 3133.6723 3149.7317 3162.2296 3171.4757 3179.3907 3501.3405 3547.0489 3697.9461</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">7.5478 7.1399 5.5903 6.4206 6.0670 6.3173 6.3196 6.4901 7.7804 5.8744 9.3479 7.6996 4.6959 1.2680 3.3590 7.3541 9.4740 3.9105 7.8737 9.0358 10.3621 3.9936 1.1816 8.5798 7.1068 5.8743 3.0969 7.3949 6.8758 3.4230 3.2527 5.6343 2.5169 6.2884 7.0992 6.2005 1.4014 2.7248 5.9589 1.6679 1.5795 7.9814 1.3825 2.8526 1.3464 3.3992 2.9961 3.6305 2.6936 4.4748 1.6532 5.2130 1.1190 1.8739 1.8800 4.4329 3.2750 6.0922 1.8739 3.9703 8.1253 3.2021 5.4939 4.5593 5.8834 6.7439 8.8727 6.0715 2.6387 6.4448 6.1737 1.8142 6.5448 1.0862 1.0904 1.0951 1.0996 1.0927 1.0778 1.0460 1.1053</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0072 0.0133 0.0423 0.0616 0.0839 0.0944 0.0972 0.1967 0.2707 0.2059 0.4274 0.4464 0.3299 0.0997 0.2799 0.7716 1.0355 0.4392 1.0293 1.2703 1.5859 0.6336 0.2173 1.6336 1.4472 1.2750 0.7115 1.8768 1.8232 0.9077 0.8801 1.6290 0.7631 2.0246 2.4527 2.2663 0.5204 1.0319 2.3866 0.7597 0.7905 4.1991 0.8104 1.6728 0.8150 2.1061 1.8826 2.4284 1.8522 3.1852 1.2266 4.0115 0.9069 1.6464 1.7750 4.3848 3.2609 6.2603 1.9538 4.4628 9.2795 3.9630 6.8458 5.7852 7.6994 8.9008 12.2933 8.7791 3.8646 9.8562 9.5661 2.8503 10.6737 6.2844 6.3733 6.4522 6.5161 6.5081 7.7852 7.7535 8.9050</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">7.0196 1.3764 0.0002 2.9388 0.3113 0.2256 11.2591 4.1648 0.2967 0.9089 0.1952 15.1091 0.5605 51.1057 5.6306 0.5029 10.0459 2.6037 5.7388 6.2283 0.3321 1.1569 270.0882 3.4982 10.0791 4.8597 12.8560 0.9271 1.8318 17.6961 7.3041 7.9058 70.8767 6.5446 35.3813 9.6146 88.1707 4.6997 11.4816 26.3311 1.5329 22.1622 3.8015 51.2493 0.0002 5.0117 2.5552 1.0089 45.0588 16.7344 37.3318 68.0332 3.4350 5.0411 7.6756 135.1383 7.2301 49.4235 16.8306 2.4826 115.4031 22.0294 303.3099 351.0211 71.0645 133.8187 150.1293 91.4848 730.4931 23.6248 143.4468 817.6490 411.1388 4.2642 9.4170 6.8028 28.2042 0.9278 37.4099 281.8825 58.2442</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 7 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</array>
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</module>
