<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214636</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="0.66555"
                        y3="0.99345"
                        z3="0.13019"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.00952"
                        y3="-0.5749"
                        z3="-0.37691"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.52171"
                        y3="-2.45651"
                        z3="0.07523"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.61221"
                        y3="-1.05649"
                        z3="0.24674"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.39956"
                        y3="1.02674"
                        z3="-0.65316"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.80876"
                        y3="-0.48392"
                        z3="-0.02437"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.66047"
                        y3="0.77175"
                        z3="-0.56721"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.56762"
                        y3="-0.06645"
                        z3="-0.03934"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.73081"
                        y3="1.06828"
                        z3="0.1226"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.95336"
                        y3="0.22573"
                        z3="-0.10939"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.93575"
                        y3="-1.39735"
                        z3="-0.04009"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2474"
                        y3="-0.24804"
                        z3="-0.0709"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.1740"
                        y3="2.37495"
                        z3="0.29918"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.53986"
                        y3="-1.38383"
                        z3="-0.15929"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4370"
                        y3="1.54932"
                        z3="0.09551"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.55871"
                        y3="2.59809"
                        z3="0.3029"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.7008"
                        y3="-0.11093"
                        z3="-0.14572"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.87898"
                        y3="-1.95054"
                        z3="-0.81926"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.46216"
                        y3="3.18774"
                        z3="0.4248"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.01106"
                        y3="-2.36116"
                        z3="-0.29478"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.5152"
                        y3="1.7090"
                        z3="0.07141"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.93864"
                        y3="3.61073"
                        z3="0.45808"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.60588"
                        y3="-2.5829"
                        z3="0.03777"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.14501"
                        y3="-2.03746"
                        z3="-1.62348"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.89688"
                        y3="-2.1584"
                        z3="-1.17127"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.69918"
                        y3="-0.9466"
                        z3="0.16036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <formula concise="C11H8N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.14269999999988</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/C11H8N4O3/c1-17-7-3-2-4-8-10(7)6(16)5-9(18-8)11-12-14-15-13-11/h2-5,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,13,14,11,10,9,12,8,17,4,5,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:26OOO1N2N2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s8;s3s8;s1;s9;s11s12;s10;s13s15;s4s5s12;s2;s13;s14;s15;s16;s18;s18;s18;s6;/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-8717.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=000214636.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">000214636</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 14 14 14 14 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="26">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 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="26">0 0 0 2 2 2 2 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="26">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 4 5 5 6 6 8 8 8 9 10 11 12 12 13 13 14 15 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 12 10 18 11 6 17 7 17 7 26 9 10 11 13 15 14 14 17 16 19 20 16 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.3984 1.3857 1.352 1.4509 1.2159 1.3539 1.3707 1.2893 1.4283 1.376 1.0203 1.4192 1.4179 1.4733 1.391 1.424 1.4805 1.3411 1.4618 1.4026 1.0877 1.0934 1.3836 1.0902 1.0926 1.0995 1.0923 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 10 6 7 4 4 7 5 9 9 10 1 1 8 2 2 8 3 3 8 1 1 14 9 9 16 11 11 12 10 10 16 13 13 15 4 4 5 2 2 2 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 4 5 6 6 6 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 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">12 18 17 17 7 26 26 6 10 11 11 8 13 13 8 15 15 8 14 14 14 17 17 16 19 19 12 20 20 16 21 21 15 22 22 5 12 12 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">117.8024 123.469 103.8026 107.2918 111.6952 122.9042 125.4006 108.1905 114.6535 117.9993 127.2482 123.1355 111.5748 125.2888 130.6299 108.2744 121.0871 125.4619 119.7297 114.7886 123.1487 109.9298 126.9157 117.6665 120.5363 121.7967 121.8895 115.5529 122.5355 120.699 117.9591 121.3378 120.3787 119.414 120.2024 109.0199 125.5745 125.4028 109.2686 111.1239 101.1871 111.1761 111.8164 111.8515</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">12 12 9 9 18 18 10 10 10 17 17 6 6 17 7 7 4 26 10 10 11 11 9 9 11 11 9 9 10 10 1 1 8 8 2 2 8 8 3 3 8 8 1 1 17 17 1 1 14 14 9 9 19 19 10 10 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">9 9 12 12 10 10 18 18 18 6 6 17 17 7 17 17 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">8 13 14 17 8 15 23 24 25 7 26 5 12 6 4 12 5 5 1 13 1 13 2 15 2 15 3 14 3 14 16 19 16 19 16 21 16 21 12 20 12 20 11 20 11 20 4 5 4 5 15 22 15 22 13 22 13 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">1.9812 -178.3616 -5.7214 175.1023 -7.7209 171.1933 76.0619 -46.9832 -165.8747 -0.0555 179.927 0.035 179.4504 -0.0314 -0.0024 -179.4191 0.0569 -179.9252 -175.9605 4.43 7.3934 -172.2161 173.2855 -5.5104 -10.4351 170.7689 165.8829 -12.4847 -10.2871 171.3453 179.5645 -0.1835 -0.7871 179.4649 -175.7984 3.4735 3.2393 -177.4888 -169.0008 9.3287 9.4681 -172.2024 -0.3224 -178.5348 178.709 0.4966 149.2838 -31.3943 -29.8536 149.4683 -1.9362 178.8639 177.8085 -1.3914 0.7327 179.9263 -178.5143 0.6792</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">140</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7750 NPrTT= 40872 LenC2= 6829 LenP2D= 23001.</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= 196 RedAO= T EigKep= 5.17D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 19 out of a maximum of 140</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="72">0.00193 0.00328 0.01127 0.01523 0.01579 0.01687 0.01766 0.01824 0.01953 0.01970 0.02009 0.02036 0.02125 0.02146 0.02177 0.02206 0.02378 0.03855 0.04541 0.06037 0.07099 0.10030 0.10990 0.14856 0.15779 0.15927 0.15993 0.16003 0.16031 0.16399 0.16535 0.21086 0.22173 0.23579 0.23885 0.24040 0.24798 0.24879 0.24943 0.25065 0.25751 0.25968 0.30519 0.33340 0.33769 0.34278 0.34390 0.34505 0.34785 0.34902 0.35080 0.35677 0.36761 0.37209 0.38187 0.39176 0.39262 0.42252 0.44276 0.44434 0.45412 0.45882 0.46380 0.46590 0.49109 0.50274 0.52120 0.53105 0.55519 0.59260 0.79285 0.91479</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.53525794D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00071851 0.00000044</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="130">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="130">2.67347 2.62372 2.62714 2.79552 2.41479 2.57369 2.59687 2.55728 2.64898 2.63344 1.92780 2.71194 2.72675 2.81723 2.65556 2.67625 2.77647 2.59189 2.76462 2.66123 2.06454 2.06392 2.66308 2.06629 2.06842 2.07815 2.09055 2.08104 2.07550 2.11936 1.76323 1.86660 2.00615 2.14141 2.13563 1.82451 2.02221 2.06300 2.19206 2.13041 1.98732 2.16538 2.20595 1.98012 2.09689 2.17539 2.09515 2.01182 2.13522 1.96618 2.18159 2.06015 2.08149 2.14152 2.13483 2.05498 2.09274 2.11497 2.04859 2.11917 2.10231 2.09119 2.08921 1.96429 2.13982 2.17908 1.91661 1.92856 1.82312 1.91998 1.95176 1.92198 -0.04727 3.08124 -0.04452 3.11696 -0.75301 2.41144 1.54657 -0.57452 -2.64103 -0.00079 3.14013 0.00054 -3.14135 -0.00034 -0.00013 -3.14142 0.00075 -3.14017 -3.08391 0.07213 0.16780 -2.95935 3.06519 -0.10065 -0.19580 2.92155 2.90662 -0.19122 -0.11306 3.07229 -3.12686 0.00616 0.00135 3.13437 -3.10287 0.00651 0.06000 -3.11381 -2.98930 0.11400 0.11070 -3.06918 0.00777 -3.09473 3.12697 0.02447 3.12801 -0.01391 0.00692 -3.13500 -0.04821 3.12668 3.10228 -0.00602 0.01796 3.12629 -3.09011 0.01822</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="130">-0.00002 0.00001 0.00010 0.00003 0.00001 0.00005 -0.00005 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00000 0.00006 -0.00007 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="130">-0.00001 0.00004 0.00013 0.00005 0.00000 0.00007 -0.00003 0.00005 0.00005 -0.00006 0.00000 0.00003 0.00001 0.00007 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00009 0.00000 -0.00002 0.00003 0.00006 0.00000 -0.00009 0.00005 0.00003 0.00000 -0.00003 0.00007 -0.00007 0.00000 -0.00002 0.00003 -0.00002 -0.00005 0.00000 0.00004 0.00001 0.00007 -0.00007 0.00004 -0.00007 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00007 -0.00003 -0.00004 0.00008 -0.00006 -0.00004 0.00007 -0.00004 -0.00002 -0.00022 -0.00020 -0.00012 -0.00014 0.00067 0.00056 0.00023 0.00013 0.00020 0.00019 0.00000 -0.00005 0.00007 0.00020 -0.00010 -0.00023 -0.00026 -0.00007 0.00022 0.00020 0.00055 0.00053 -0.00035 -0.00023 -0.00071 -0.00059 -0.00069 -0.00053 -0.00033 -0.00017 -0.00005 -0.00002 -0.00003 0.00000 0.00020 0.00011 0.00010 0.00001 0.00040 0.00038 0.00024 0.00023 0.00009 0.00011 0.00012 0.00014 -0.00055 -0.00041 -0.00057 -0.00044 -0.00012 -0.00008 -0.00015 -0.00011 0.00009 0.00004 0.00018 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="130">-0.00003 0.00003 0.00007 0.00002 0.00001 0.00007 -0.00007 0.00002 0.00004 -0.00006 0.00000 0.00001 -0.00007 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00006 -0.00005 -0.00001 -0.00004 -0.00002 -0.00003 0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00008 0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00004 -0.00003 -0.00007 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00004 -0.00007 -0.00009 0.00006 -0.00002 -0.00009 0.00015 -0.00001 -0.00004 -0.00016 -0.00005 0.00002 0.00053 0.00066 0.00019 0.00032 0.00031 -0.00006 -0.00003 0.00005 -0.00009 -0.00002 -0.00002 0.00012 0.00005 0.00002 0.00003 0.00016 0.00024 0.00037 -0.00005 -0.00018 -0.00028 -0.00042 -0.00027 -0.00035 -0.00003 -0.00011 0.00006 0.00002 -0.00006 -0.00010 -0.00001 -0.00005 0.00011 0.00007 0.00020 0.00004 0.00028 0.00011 -0.00008 0.00009 -0.00016 0.00001 0.00012 -0.00003 0.00019 0.00004 -0.00003 -0.00005 0.00001 0.00000 0.00001 0.00002 0.00004 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="130">-0.00004 0.00007 0.00020 0.00006 0.00001 0.00014 -0.00010 0.00007 0.00009 -0.00012 0.00000 0.00004 -0.00006 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00005 -0.00003 0.00000 -0.00003 -0.00009 -0.00009 0.00006 -0.00008 0.00002 0.00002 -0.00002 -0.00012 0.00008 0.00003 0.00003 -0.00006 0.00006 -0.00015 0.00008 -0.00003 0.00003 -0.00001 -0.00006 0.00000 0.00005 0.00003 0.00003 -0.00006 0.00002 -0.00003 0.00000 -0.00008 0.00007 0.00001 0.00001 -0.00002 0.00001 0.00010 0.00001 -0.00011 0.00000 0.00000 -0.00006 -0.00002 0.00011 -0.00003 -0.00026 -0.00036 -0.00016 -0.00012 0.00120 0.00122 0.00042 0.00045 0.00052 0.00013 -0.00003 0.00000 -0.00002 0.00018 -0.00012 -0.00011 -0.00020 -0.00004 0.00025 0.00036 0.00079 0.00090 -0.00039 -0.00042 -0.00099 -0.00101 -0.00096 -0.00088 -0.00036 -0.00028 0.00001 0.00000 -0.00009 -0.00010 0.00019 0.00007 0.00020 0.00008 0.00060 0.00042 0.00052 0.00034 0.00001 0.00019 -0.00004 0.00015 -0.00042 -0.00044 -0.00038 -0.00039 -0.00015 -0.00012 -0.00014 -0.00012 0.00009 0.00007 0.00022 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="130">2.67343 2.62379 2.62734 2.79558 2.41481 2.57382 2.59677 2.55734 2.64907 2.63332 1.92780 2.71198 2.72668 2.81726 2.65556 2.67622 2.77646 2.59188 2.76459 2.66125 2.06454 2.06393 2.66311 2.06629 2.06842 2.07817 2.09060 2.08101 2.07550 2.11933 1.76315 1.86651 2.00620 2.14133 2.13565 1.82453 2.02219 2.06288 2.19214 2.13044 1.98735 2.16532 2.20602 1.97997 2.09697 2.17536 2.09518 2.01181 2.13516 1.96619 2.18165 2.06018 2.08151 2.14146 2.13486 2.05495 2.09274 2.11488 2.04866 2.11918 2.10232 2.09117 2.08922 1.96439 2.13982 2.17897 1.91661 1.92857 1.82306 1.91995 1.95187 1.92195 -0.04752 3.08088 -0.04468 3.11683 -0.75181 2.41265 1.54699 -0.57407 -2.64052 -0.00066 3.14009 0.00054 -3.14136 -0.00016 -0.00025 -3.14153 0.00054 -3.14022 -3.08366 0.07249 0.16859 -2.95845 3.06479 -0.10107 -0.19679 2.92054 2.90566 -0.19209 -0.11342 3.07202 -3.12685 0.00616 0.00126 3.13427 -3.10268 0.00658 0.06020 -3.11372 -2.98870 0.11442 0.11122 -3.06884 0.00778 -3.09453 3.12693 0.02462 3.12758 -0.01435 0.00654 -3.13540 -0.04835 3.12656 3.10214 -0.00614 0.01805 3.12636 -3.08989 0.01842</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">0.000097 0.000018 0.003734 0.000718</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">-7.782290e-08</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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 4 5 5 6 6 8 8 8 9 10 11 12 12 13 13 14 15 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 12 10 18 11 6 17 7 17 7 26 9 10 11 13 15 14 14 17 16 19 20 16 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4147 1.3884 1.3902 1.4793 1.2779 1.3619 1.3742 1.3533 1.4018 1.3936 1.0201 1.4351 1.4429 1.4908 1.4053 1.4162 1.4692 1.3716 1.463 1.4083 1.0925 1.0922 1.4092 1.0934 1.0946 1.0997 1.1063 1.1012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 10 6 7 4 4 7 5 9 9 10 1 1 8 2 2 8 3 3 8 1 1 14 9 9 16 11 11 12 10 10 16 13 13 15 4 4 5 2 2 2 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 4 5 6 6 6 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 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">12 18 17 17 7 26 26 6 10 11 11 8 13 13 8 15 15 8 14 14 14 17 17 16 19 19 12 20 20 16 21 21 15 22 22 5 12 12 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">118.9176 121.4304 101.0258 106.9482 114.9437 122.6937 122.3625 104.5367 115.8639 118.2013 125.5956 122.0634 113.8648 124.0671 126.3919 113.4524 120.143 124.6407 120.0431 115.269 122.339 112.654 124.9962 118.0378 119.2604 122.6999 122.3169 117.7417 119.9051 121.1786 117.3756 121.4193 120.4534 119.8163 119.7029 112.5455 122.6024 124.852 109.8136 110.4985 104.4572 110.0065 111.8277 110.1215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">12 12 9 9 18 18 10 10 10 17 17 6 6 17 7 7 4 26 10 10 11 11 9 9 11 11 9 9 10 10 1 1 8 8 2 2 8 8 3 3 8 8 1 1 17 17 1 1 14 14 9 9 19 19 10 10 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">9 9 12 12 10 10 18 18 18 6 6 17 17 7 17 17 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">8 13 14 17 8 15 23 24 25 7 26 5 12 6 4 12 5 5 1 13 1 13 2 15 2 15 3 14 3 14 16 19 16 19 16 21 16 21 12 20 12 20 11 20 11 20 4 5 4 5 15 22 15 22 13 22 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-2.7082 176.5421 -2.5507 178.5884 -43.1443 138.1651 88.612 -32.9173 -151.32 -0.0452 179.916 0.0309 -179.9858 -0.0196 -0.0073 -179.9902 0.0427 -179.9186 -176.6952 4.1325 9.6143 -169.5581 175.6223 -5.7668 -11.2184 167.3925 166.5368 -10.9559 -6.4779 176.0294 -179.1558 0.3529 0.0772 179.5859 -177.7812 0.3731 3.4377 -178.408 -171.2744 6.5319 6.3427 -175.851 0.4454 -177.3148 179.1622 1.4019 179.2216 -0.7972 0.3964 -179.6224 -2.762 179.1458 177.7473 -0.3449 1.0291 179.1235 -177.0503</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.66555"
                                 y3="0.993453"
                                 z3="0.130187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.00952"
                                 y3="-0.574898"
                                 z3="-0.376913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.52171"
                                 y3="-2.456513"
                                 z3="0.075229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.612206"
                                 y3="-1.05649"
                                 z3="0.246739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.399559"
                                 y3="1.02674"
                                 z3="-0.653161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.808763"
                                 y3="-0.483916"
                                 z3="-0.024366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.660468"
                                 y3="0.771752"
                                 z3="-0.567205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.567622"
                                 y3="-0.066453"
                                 z3="-0.039343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.730814"
                                 y3="1.06828"
                                 z3="0.122598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.953364"
                                 y3="0.225726"
                                 z3="-0.109388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.935749"
                                 y3="-1.39735"
                                 z3="-0.040086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.247395"
                                 y3="-0.248038"
                                 z3="-0.070901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.173999"
                                 y3="2.374948"
                                 z3="0.29918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.539861"
                                 y3="-1.383834"
                                 z3="-0.15929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.437001"
                                 y3="1.549317"
                                 z3="0.095511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.558705"
                                 y3="2.598089"
                                 z3="0.302901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.700796"
                                 y3="-0.110926"
                                 z3="-0.145718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.87898"
                                 y3="-1.950537"
                                 z3="-0.819259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.46216"
                                 y3="3.187743"
                                 z3="0.4248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.011062"
                                 y3="-2.361162"
                                 z3="-0.294779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.5152"
                                 y3="1.708996"
                                 z3="0.071407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.938643"
                                 y3="3.610725"
                                 z3="0.458075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.605881"
                                 y3="-2.582898"
                                 z3="0.037774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.145015"
                                 y3="-2.037455"
                                 z3="-1.62348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.89688"
                                 y3="-2.158399"
                                 z3="-1.171267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.699185"
                                 y3="-0.9466"
                                 z3="0.160356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H8N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.14269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8N4O3/c1-17-7-3-2-4-8-10(7)6(16)5-9(18-8)11-12-14-15-13-11/h2-5,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,13,14,11,10,9,12,8,17,4,5,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:26OOO1N2N2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s8;s3s8;s1;s9;s11s12;s10;s13s15;s4s5s12;s2;s13;s14;s15;s16;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.957132 0.000000 4.085265 3.151842 0.000000 3.591467 7.662348 5.324150 0.000000 2.844213 7.585249 6.073096 2.279229 0.000000 4.401445 8.825796 6.631436 1.353916 2.159472 0.000000 4.061389 8.776011 7.003838 2.259165 1.289302 1.375997 0.000000 2.477741 2.517009 2.393245 5.281348 5.122961 6.390054 6.306372 0.000000 1.398388 3.701278 3.612745 4.836515 4.202798 5.754809 5.443315 1.419187 0.000000 3.707201 1.352048 3.046001 6.699076 6.426270 7.794962 7.647103 1.417941 2.388188 0.000000 2.882549 3.199679 1.215925 4.569721 5.004695 5.816702 6.024990 1.473279 2.479475 2.590357 0.000000 1.385742 5.275949 3.544948 2.519290 2.568248 3.569474 3.596576 2.821044 2.383998 4.227565 2.467384 0.000000 2.306735 4.147152 4.849131 5.889421 4.862309 6.638616 6.112435 2.495992 1.391034 2.819969 3.795009 3.588895 0.000000 2.398143 4.625863 2.335747 3.116299 3.772618 4.364812 4.668227 2.488245 2.776137 3.846530 1.480479 1.341063 4.156435 0.000000 4.140183 2.250167 4.440206 7.516942 6.897257 8.493588 8.161667 2.474566 2.748741 1.424002 3.867492 5.020134 2.417504 4.948104 0.000000 3.605622 3.554555 5.164900 7.172116 6.235712 7.992837 7.497270 2.863418 2.390400 2.440050 4.326102 4.767239 1.402575 5.066601 1.383596 0.000000 2.331953 6.730309 4.835303 1.370687 1.428304 2.144148 2.190225 4.269975 3.638470 5.664290 3.858822 1.461770 4.625099 2.508011 6.362951 5.933159 0.000000 5.497388 1.450894 2.571545 7.619287 7.865678 8.846452 8.966413 3.082275 4.462208 2.469170 3.094468 5.453280 5.222801 4.503650 3.644328 4.867481 6.865222 0.000000 2.484640 5.232970 5.753475 5.886058 4.554647 6.439368 5.749992 3.468035 2.157690 3.907045 4.632870 3.869482 1.087718 4.716410 3.412118 2.181296 4.605540 6.294781 0.000000 3.399032 5.329515 2.561432 2.959960 4.160677 4.244963 4.817419 3.461293 3.869032 4.737408 2.187207 2.138052 5.249573 1.093416 5.935439 6.139595 2.817975 4.935200 5.786063 0.000000 5.230261 2.381780 5.129567 8.586814 7.977085 9.578848 9.245493 3.442775 3.838582 2.161506 4.740705 6.087506 3.414527 5.930637 1.090225 2.161469 7.445123 3.819718 4.328823 6.873125 0.000000 4.466299 4.400389 6.242247 8.046190 6.934308 8.776169 8.176641 3.955852 3.383944 3.432266 5.416693 5.717760 2.160176 6.117741 2.151561 1.092641 6.783695 5.783031 2.512566 7.199333 2.500323 0.000000 5.571710 2.089726 2.088335 7.380675 7.910946 8.672705 8.941600 3.239281 4.648043 2.887179 2.922532 5.386805 5.528347 4.320158 4.136068 5.292400 6.776318 1.099531 6.582786 4.634212 4.387294 6.243623 0.000000 5.175148 2.107219 2.386701 7.079551 7.291245 8.260341 8.362591 2.980354 4.303806 2.729687 2.792441 4.990569 5.201041 4.018630 3.988122 5.054005 6.329992 1.092259 6.220599 4.375295 4.334275 6.023072 1.808223 0.000000 6.524460 1.981384 3.610318 8.696522 8.901935 9.915583 10.014668 4.091632 5.426016 3.254058 4.189191 6.527817 6.047586 5.584103 4.181283 5.501310 7.935274 1.096921 7.127090 5.976046 4.080032 6.306524 1.818972 1.813327 0.000000 5.394645 9.730661 7.377561 2.091655 3.137541 1.020319 2.135653 7.322638 6.738401 8.735772 6.653247 4.512195 7.634960 5.187675 9.471204 8.987652 3.127678 9.680330 7.424614 4.917991 10.554324 9.770871 9.448638 9.088009 10.747943 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9721632 0.2422556 0.1976017</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="196">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="196">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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="196">1.13231 0.85929 0.95176 0.90179 1.05835 1.13777 1.25186 0.21358 0.29638 0.43995 1.13224 0.85941 0.94255 0.88209 1.15326 1.05094 1.25968 0.34508 0.18742 0.43345 1.13241 0.85924 0.96770 0.85101 1.28978 1.13383 0.99646 0.38192 0.25268 0.35699 1.16002 0.83000 0.91239 0.80245 0.82672 1.09182 0.91524 -0.04532 0.25525 0.27027 1.16008 0.82984 0.92475 0.79250 0.87214 1.07061 0.89403 0.00530 0.26242 0.26279 1.15941 0.83084 0.86869 0.68284 0.98482 0.96182 1.09440 0.18169 0.20829 0.36800 1.16025 0.82974 0.94044 0.80179 1.02434 0.88538 0.87364 0.12659 0.12151 0.23151 1.17418 0.81387 0.74140 0.43604 0.89999 0.90842 0.86081 -0.06453 -0.08701 0.27820 1.17441 0.81371 0.77531 0.34552 0.73969 0.97981 0.83143 0.02825 -0.07452 0.19497 1.17442 0.81381 0.77704 0.31768 0.86799 0.88264 0.79629 -0.01503 -0.03227 0.17092 1.17444 0.81385 0.78527 0.26789 0.92040 0.89442 0.73106 0.00029 0.06010 0.16513 1.17437 0.81388 0.77908 0.25686 0.89709 0.83453 0.83539 -0.09491 -0.05741 0.18425 1.17427 0.81409 0.74575 0.54729 0.93585 0.91556 0.80776 0.08454 0.14256 0.23988 1.17429 0.81397 0.74745 0.56349 0.91616 0.94433 0.79446 0.09553 0.15494 0.24573 1.17432 0.81404 0.75005 0.55241 0.95128 0.89456 0.79458 0.16927 0.05948 0.23585 1.17440 0.81411 0.75823 0.52020 0.92580 0.94776 0.74320 -0.04983 0.11232 0.23216 1.17438 0.81384 0.77890 0.44543 0.92340 0.81178 0.83673 -0.07273 0.16782 0.22307 1.17436 0.81420 0.75618 0.68324 0.98486 0.69960 0.95585 0.18572 0.06503 0.19253 0.51196 0.21039 0.50367 0.21465 0.51189 0.22346 0.51626 0.24383 0.50646 0.22032 0.51795 0.26143 0.51737 0.26451 0.47891 0.15073</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5825 -0.5760 0.0842</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6861</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.8445 -104.0926 -104.0899</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.3126 6.0491 6.3180</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.8312 -7.4169 -7.4143 -15.3126 6.0491 6.3180</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">151.6596 26.7663 30.3331 -18.3470 -70.3960 26.6898 8.3691 -11.1244 12.2386 1.3946</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4197.8503 -1327.5851 -184.2288 -353.7722 162.5917 -71.1273 -18.7004 11.5720 -54.5258 -1036.1775 -916.7894 -268.1609 53.1161 11.4458 18.4692</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.676152"
                                 y3="1.065715"
                                 z3="-0.007244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.972488"
                                 y3="-0.784777"
                                 z3="-0.035137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.499209"
                                 y3="-2.457844"
                                 z3="0.474091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.552647"
                                 y3="-1.205725"
                                 z3="-0.117779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.470307"
                                 y3="1.099658"
                                 z3="-0.212872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.782977"
                                 y3="-0.631456"
                                 z3="-0.224445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.778426"
                                 y3="0.760759"
                                 z3="-0.285451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.557444"
                                 y3="-0.040382"
                                 z3="0.057342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.735453"
                                 y3="1.135982"
                                 z3="0.055332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.98228"
                                 y3="0.187314"
                                 z3="0.049992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.891176"
                                 y3="-1.365147"
                                 z3="0.210996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.286766"
                                 y3="-0.181213"
                                 z3="-0.011223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.23667"
                                 y3="2.446649"
                                 z3="0.130754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.573371"
                                 y3="-1.347837"
                                 z3="0.094852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.492757"
                                 y3="1.503348"
                                 z3="0.164518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.631922"
                                 y3="2.617962"
                                 z3="0.215166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.743699"
                                 y3="-0.094863"
                                 z3="-0.112123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.861479"
                                 y3="-1.918418"
                                 z3="-0.979029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.537879"
                                 y3="3.286449"
                                 z3="0.130085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.097627"
                                 y3="-2.305259"
                                 z3="0.131609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.579682"
                                 y3="1.621385"
                                 z3="0.180731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.053034"
                                 y3="3.625546"
                                 z3="0.289343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.327514"
                                 y3="-2.751727"
                                 z3="-0.499613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.32987"
                                 y3="-1.606886"
                                 z3="-1.897819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.904131"
                                 y3="-2.182287"
                                 z3="-1.215629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.644615"
                                 y3="-1.176646"
                                 z3="-0.256845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                        </bondArray>
                        <formula concise="C11H8N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.14269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8N4O3/c1-17-7-3-2-4-8-10(7)6(16)5-9(18-8)11-12-14-15-13-11/h2-5,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,13,14,11,10,9,12,8,17,4,5,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:26OOO1N2N2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s8;s3s8;s1;s9;s11s12;s10;s13s15;s4s5s12;s2;s13;s14;s15;s16;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.003495 0.000000 4.168855 3.029122 0.000000 3.666862 7.537352 5.238259 0.000000 2.801916 7.679706 6.150109 2.308812 0.000000 4.448996 8.758853 6.579476 1.361938 2.172554 0.000000 4.122990 8.889873 7.095422 2.323297 1.353254 1.393558 0.000000 2.493306 2.528856 2.453812 5.244208 5.162460 6.374143 6.395513 0.000000 1.414738 3.765089 3.697873 4.888901 4.214460 5.801308 5.537128 1.435098 0.000000 3.762844 1.390223 3.062062 6.683859 6.522066 7.813124 7.789090 1.442933 2.438899 0.000000 2.900558 3.145139 1.277854 4.458819 5.027670 5.737937 6.075387 1.490814 2.510802 2.609363 0.000000 1.388414 5.293828 3.630460 2.489014 2.539516 3.531525 3.626872 2.848520 2.414291 4.285361 2.488878 0.000000 2.363242 4.237256 4.923502 6.028197 4.907963 6.770306 6.260737 2.508707 1.405260 2.856269 3.828263 3.646032 0.000000 2.417896 4.582442 2.381497 2.990232 3.804887 4.282047 4.719459 2.500244 2.807835 3.873158 1.469247 1.371567 4.204244 0.000000 4.195335 2.346384 4.445347 7.553574 6.984959 8.555492 8.316633 2.477908 2.783811 1.416209 3.872809 5.070747 2.445585 4.966640 0.000000 3.660914 3.665842 5.207100 7.278758 6.302829 8.107570 7.655917 2.871620 2.412137 2.461317 4.346881 4.821073 1.408261 5.100582 1.409243 0.000000 2.373329 6.751969 4.891789 1.374206 1.401782 2.111682 2.214102 4.304825 3.694255 5.735219 3.863980 1.462973 4.728807 2.514579 6.443927 6.030243 0.000000 5.517202 1.479323 2.825395 7.497929 7.965605 8.772245 9.072320 3.147961 4.491247 2.503194 3.247301 5.518963 5.212970 4.598552 3.626588 4.849397 6.906899 0.000000 2.534638 5.329045 5.834330 6.080581 4.578780 6.617188 5.900413 3.480318 2.160818 3.947930 4.665696 3.920967 1.092508 4.765788 3.451369 2.199802 4.718124 6.274320 0.000000 3.400057 5.295823 2.623764 2.701535 4.164341 4.063273 4.808605 3.490642 3.899761 4.781759 2.201238 2.137228 5.294296 1.092177 5.964746 6.176942 2.766732 5.096655 5.825983 0.000000 5.288469 2.490964 5.120106 8.614896 8.076475 9.638404 9.409155 3.451177 3.876782 2.150662 4.746090 6.140149 3.443732 5.947909 1.093436 2.188178 7.527496 3.793556 4.371634 6.903100 0.000000 4.532938 4.516816 6.281412 8.194018 7.013295 8.932474 8.358777 3.966061 3.409380 3.447279 5.439374 5.780624 2.171203 6.158180 2.170866 1.094561 6.899618 5.744378 2.542903 7.240670 2.521727 0.000000 5.553795 2.121467 2.092167 7.062049 7.818296 8.387569 8.836837 3.285535 4.705425 3.009853 2.891939 5.304493 5.638449 4.188222 4.309761 5.461530 6.638426 1.099710 6.681180 4.492176 4.599446 6.431749 0.000000 5.173518 2.135042 3.114708 7.120288 7.510448 8.340858 8.599415 3.068890 4.250779 2.670944 3.233074 5.187014 4.992769 4.390118 3.735415 4.775058 6.508699 1.106271 5.987683 4.920268 4.037839 5.677910 1.807110 0.000000 6.568810 2.052938 3.811112 8.583474 9.050298 9.860404 10.162611 4.172352 5.477601 3.303076 4.336679 6.616804 6.057232 5.693566 4.180991 5.500226 8.004022 1.101240 7.126161 6.152339 4.064851 6.278727 1.822817 1.809632 0.000000 5.456748 9.627637 7.294516 2.096787 3.148191 1.020148 2.122414 7.297908 6.793451 8.739442 6.555225 4.476836 7.786564 5.086306 9.531605 9.117176 3.099437 9.562301 7.634930 4.701038 10.609275 9.950300 9.112569 9.133416 10.639860 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9451445 0.2397039 0.1947099</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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7750 NPrTT= 40872 LenC2= 6814 LenP2D= 22893.</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= 196 RedAO= T EigKep= 5.12D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26.</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">-867.188151289198</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.469706471763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.718444817434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.156836067326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.687129595563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.321332303522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164496236196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.439426217665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118093914143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.447377720269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007951502604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.457242264764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009864544495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458302704019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001060439256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458382857295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080153275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458412951067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030093772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458414617742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001666675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458401982750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012634991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458400364317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001618434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458402373526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002009209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458402380407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458402417743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458402423307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458402423642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458402423676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458402423692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-867.458402424</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.646245189139e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.496806175182e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.529488262189e+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=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   939524096 MDV=   753017424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017424 LenY=   752978567</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=  19306 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">6.22590948e-01 -2.26604646e-01 3.31424756e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 7 7 7 7 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">0.005027493 -0.005584738 -0.001361455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011440583 -0.012131758 0.000095849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031413417 -0.074204823 0.013238640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018872240 -0.019408649 0.008129051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050742566 0.002753686 0.000522159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013594257 -0.005450228 0.001722338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060849807 0.018667371 -0.008828033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002952624 0.000656482 -0.001352666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006727012 0.013999209 0.001471397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012341734 0.025064091 0.005212803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045516688 0.057174798 -0.006647906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025633269 0.020591166 0.001154107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004425228 0.006902100 0.000761418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015181391 -0.022080551 -0.002454077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000432483 -0.005303509 -0.000087709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003427439 0.015364767 0.003639527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024088650 -0.002294963 -0.000529471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018146576 -0.007394819 0.002717956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003500274 0.000410307 0.000091719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002429615 0.002341260 0.000586350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001609030 -0.001765346 -0.001072916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001012526 0.001316890 -0.000092848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001456611 -0.002581498 -0.006469482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002417972 -0.003265883 -0.004857229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001640510 -0.006331671 -0.004470256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000261691 0.002556309 -0.001119270</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074204823</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017728707</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">-867.481833305175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481863848938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030543763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481863655022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000193917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481864097429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000442407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481864444627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000347199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481864463382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481864464241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481864464436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481864464449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481864464453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-867.481864464</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.637063442964e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.471032100072e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.517196608880e+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=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   939524096 MDV=   753017424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017424 LenY=   752978567</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=  19306 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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-18.852075 -18.794253 -18.747163 -14.144277 -14.110214 -14.093294 -14.070159 -10.019131 -10.008589 -9.999702 -9.997528 -9.988835 -9.944630 -9.938400 -9.932286 -9.931797 -9.923150 -9.918589 -1.087569 -1.040726 -0.970819 -0.940589 -0.911717 -0.847972 -0.802166 -0.757873 -0.723843 -0.701658 -0.666215 -0.646631 -0.640691 -0.601665 -0.585423 -0.550969 -0.536977 -0.511818 -0.497298 -0.484020 -0.471363 -0.458936 -0.435451 -0.429438 -0.428052 -0.407623 -0.396640 -0.391661 -0.364885 -0.360669 -0.353817 -0.352942 -0.346330 -0.343075 -0.328879 -0.322390 -0.315295 -0.294844 -0.293419 -0.270783 -0.259562 -0.253676 -0.233613 -0.206368 -0.204700 -0.121282 -0.104678 -0.077718 -0.047758 -0.015431 0.016172 0.030763 0.035134 0.049473 0.087384 0.090721 0.101157 0.110215 0.117058 0.126244 0.129174 0.139844 0.143151 0.145771 0.161794 0.175445 0.180335 0.189288 0.194114 0.208888 0.210729 0.224248 0.229023 0.242157 0.248468 0.255498 0.264019 0.268760 0.270539 0.285698 0.294828 0.303250 0.308952 0.321106 0.329096 0.332632 0.337991 0.343773 0.346476 0.354757 0.366077 0.370298 0.383564 0.385719 0.391204 0.395333 0.401963 0.413834 0.420931 0.427645 0.437193 0.440437 0.455351 0.465938 0.469790 0.479832 0.497530 0.514805 0.518911 0.531858 0.535500 0.560556 0.562311 0.570554 0.578512 0.590972 0.598450 0.604231 0.626779 0.638194 0.657145 0.676290 0.728577 0.741474 0.756511 0.774641 0.796610 0.799896 0.808657 0.834271 0.855159 0.890622 0.894993 0.905308 0.928663 0.951365 0.953245 0.971662 0.991512 1.009110 1.029605 1.068521 1.077252 1.083535 1.105664 1.130465 1.140735 1.150578 1.180284 1.208866 1.229152 1.249045 1.304337 1.315889 1.350816 1.431845 1.459496 1.671294 1.726128 1.774844 22.228641 22.417482 22.496635 22.519331 22.549599 22.563441 22.607081 22.637843 22.671330 22.709519 22.755968 31.271935 31.378139 31.431875 31.494943 41.499442 41.546784 41.571601</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">29.114612 29.116690 29.117178 22.043954 22.048029 22.046858 22.045708 15.954986 15.951312 15.954920 15.955981 15.956627 15.952864 15.958270 15.952045 15.955763 15.953777 15.953892 1.926507 2.550091 2.528001 2.615137 2.290597 2.053452 1.634758 1.838644 1.709989 1.742812 1.839659 1.855916 1.709324 1.769216 1.822647 1.692647 1.785442 1.729285 1.536916 1.669136 1.360928 1.623810 1.410780 1.445286 1.458426 1.353092 1.429664 1.395960 2.234879 1.496997 1.542455 2.006039 1.407148 1.417893 2.022536 1.776511 1.632395 2.009977 1.779771 2.230666 1.973296 1.362200 1.916564 2.057708 2.174550 2.056862 2.256429 1.692956 1.695735 2.011166 1.909186 2.162792 2.023311 2.195484 2.091918 2.196834 1.868833 2.003510 1.764356 1.340531 1.871317 1.754366 1.771148 1.826898 1.876600 1.293840 1.142444 2.289101 1.871598 1.938853 1.900946 1.104384 1.729921 1.542165 1.555149 1.387084 1.948076 1.644622 1.597429 1.827203 1.606986 1.863592 1.855366 1.868378 1.655988 1.859821 2.131882 1.810540 1.661359 1.764344 1.864968 1.895666 2.433252 2.018753 1.892032 2.108867 1.980582 2.117521 2.221548 2.048218 1.996949 1.770552 2.652348 2.541767 2.067441 1.797720 1.741999 2.061674 2.535596 1.783563 1.790896 2.154996 1.855009 2.664831 2.074467 1.964297 3.107972 2.198755 2.270439 2.359665 2.145258 2.945621 2.500267 2.434838 2.418128 2.517864 2.478398 2.720550 2.280714 2.619432 2.590957 2.874539 2.635651 2.699925 2.798848 2.879454 2.848431 2.874283 2.790523 2.754479 2.740776 2.897974 2.722359 3.184326 2.804158 2.897977 2.789721 2.724269 2.947376 2.776530 3.391827 3.062373 3.483128 3.591432 3.205690 3.595436 3.580429 5.232961 5.366921 5.422197 57.412630 57.409594 57.410229 57.391902 57.405278 57.408521 57.393142 57.396222 57.401250 57.389438 57.383299 80.111423 80.064189 80.056390 80.053494 105.844308 105.843182 105.841800</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.637063442964D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3644.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T03:38:23.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N N N N 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="26">-0.243037 -0.246135 -0.222020 -0.018844 -0.074471 -0.340821 0.004807 0.038639 0.191412 0.246519 0.187140 0.376861 -0.407561 -0.450343 -0.395841 -0.178335 -0.102622 -0.511557 0.277648 0.281683 0.264647 0.239907 0.273220 0.220622 0.218123 0.370359</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-14.09329 -14.07016 -10.01913 -10.00859 -9.99970 -9.99753 -9.98884 -9.94463 -9.93840 -9.93229 -9.93180 -9.92315 -9.91859 -1.08757 -1.04073 -0.97082 -0.94059 -0.91172 -0.84797 -0.80217 -0.75787 -0.72384 -0.70166 -0.66622 -0.64663 -0.64069 -0.60167 -0.58542 -0.55097 -0.53698 -0.51182 -0.49730 -0.48402 -0.47136 -0.45894 -0.43545 -0.42944 -0.42805 -0.40762 -0.39664 -0.39166 -0.36489 -0.36067 -0.35382 -0.35294 -0.34633 -0.34308 -0.32888 -0.32239 -0.31530 -0.29484 -0.29342 -0.27078 -0.25956 -0.25368 -0.23361 -0.20637 -0.20470</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.12128 -0.10468 -0.07772 -0.04776 -0.01543 0.01617 0.03076 0.03513 0.04947 0.08738 0.09072 0.10116 0.11022 0.11706 0.12624 0.12917 0.13984 0.14315 0.14577 0.16179 0.17545 0.18034 0.18929 0.19411 0.20889 0.21073 0.22425 0.22902 0.24216 0.24847 0.25550 0.26402 0.26876 0.27054 0.28570 0.29483 0.30325 0.30895 0.32111 0.32910 0.33263 0.33799 0.34377 0.34648 0.35476 0.36608 0.37030 0.38356 0.38572 0.39120 0.39533 0.40196 0.41383 0.42093 0.42765 0.43719 0.44044 0.45535 0.46594 0.46979 0.47983 0.49753 0.51481 0.51891 0.53186 0.53550 0.56056 0.56231 0.57055 0.57851 0.59097 0.59845 0.60423 0.62678 0.63819 0.65714 0.67629 0.72858 0.74147 0.75651 0.77464 0.79661 0.79990 0.80866 0.83427 0.85516 0.89062 0.89499 0.90531 0.92866 0.95137 0.95325 0.97166 0.99151 1.00911 1.02960 1.06852 1.07725 1.08354 1.10566 1.13047 1.14073 1.15058 1.18028 1.20887 1.22915 1.24905 1.30434 1.31589 1.35082 1.43184 1.45950 1.67129 1.72613 1.77484 22.22864 22.41748 22.49663 22.51933 22.54960 22.56344 22.60708 22.63784 22.67133 22.70952 22.75597 31.27194 31.37814 31.43187 31.49494 41.49944 41.54678 41.57160</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               delimiter="|"
                               dictRef="x:label"
                               size="196">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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">1.13231 0.85932 0.95019 0.90281 1.05107 1.13845 1.25278 0.21777 0.29500 0.44464 1.13229 0.85944 0.94121 0.89898 1.17485 1.07743 1.18414 0.37794 0.23210 0.39239 1.13253 0.85916 0.97244 0.87590 1.27854 1.10018 0.98815 0.40907 0.27681 0.36649 1.16009 0.82990 0.91734 0.81820 0.81719 1.11317 0.88577 -0.03862 0.23386 0.27311 1.16014 0.82980 0.92529 0.81012 0.84572 1.11195 0.85229 0.00964 0.26676 0.27516 1.15945 0.83081 0.86806 0.69918 0.97954 0.93895 1.10724 0.19612 0.17788 0.40552 1.16045 0.82957 0.95221 0.84322 1.00805 0.83962 0.86602 0.14218 0.08269 0.26955 1.17427 0.81386 0.74288 0.47735 0.89871 0.89806 0.83248 -0.07001 -0.10386 0.27477 1.17445 0.81374 0.77322 0.37132 0.72860 0.97470 0.82445 0.03568 -0.08813 0.20188 1.17447 0.81386 0.77335 0.34586 0.86236 0.85969 0.79594 -0.00762 -0.04296 0.18660 1.17452 0.81388 0.78162 0.31400 0.90940 0.86935 0.72857 0.00368 0.04803 0.16925 1.17440 0.81388 0.77761 0.29222 0.89367 0.82409 0.82931 -0.08313 -0.04171 0.19385 1.17430 0.81410 0.74712 0.55566 0.93205 0.91528 0.79544 0.07155 0.14406 0.23924 1.17431 0.81399 0.74801 0.56895 0.91684 0.94039 0.78270 0.07802 0.14829 0.24621 1.17435 0.81406 0.75074 0.56038 0.94910 0.89622 0.78135 0.16996 0.04107 0.24185 1.17443 0.81413 0.75818 0.53404 0.91746 0.94537 0.73807 -0.03772 0.10309 0.23724 1.17437 0.81386 0.78158 0.41532 0.92553 0.81647 0.84035 -0.08277 0.12572 0.23576 1.17438 0.81431 0.75095 0.69712 0.98198 0.80814 0.83554 0.20385 0.12252 0.13408 0.50944 0.21497 0.50409 0.20996 0.51006 0.22750 0.51433 0.24493 0.50360 0.20340 0.51249 0.27881 0.51389 0.25628 0.48091 0.15246</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N N N N 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="26">-0.244336 -0.270752 -0.259265 -0.009999 -0.086866 -0.362742 0.006439 0.061496 0.190093 0.238446 0.187700 0.325810 -0.388808 -0.417719 -0.379069 -0.184275 -0.046181 -0.522860 0.275593 0.285955 0.262435 0.240737 0.293004 0.208705 0.229833 0.366624</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">7.38324479e-01 -1.27131894e-03 -7.01707995e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8766 -0.0032 -1.7836</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5890</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.8395 -104.5621 -103.3604</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.0905 5.8088 6.1353</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.0812 -7.6414 -6.4397 -20.0905 5.8088 6.1353</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">135.5505 30.0471 11.4344 -17.8846 -73.4139 -19.8635 12.7595 -8.0890 -1.9603 -10.9836</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4341.1403 -1353.8862 -172.1959 -439.5710 79.5901 -69.0953 -2.5435 28.7324 -36.0550 -1039.9622 -902.5704 -279.0694 68.9919 29.8784 25.9618</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">-867.4818645</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.374E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.08E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.4689967,-5.6812181,-4.7877787,-14.9367708,4.3187013,4.5614807</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H8N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7383245 -0.0012713 -0.701708</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="0.6761525"
                        y3="1.06571509"
                        z3="-0.00724444">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000029935 0.000020381 -0.000010486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000083570 -0.000026808 0.000002772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009040 -0.000009499 0.000018137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000076774 -0.000013471 0.000007080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011693 0.000052754 -0.000021614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025833 0.000078551 -0.000025700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013013 -0.000035186 0.000024249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000047270 -0.000026458 -0.000021325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000039479 -0.000006379 0.000000532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000123911 0.000068359 -0.000001784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022797 0.000023076 0.000016248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000027309 -0.000015810 0.000009267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008172 -0.000003165 0.000006704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013158 0.000016958 -0.000008204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000042719 -0.000030181 0.000016608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011635 0.000013264 0.000001863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000045395 -0.000078176 -0.000001526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000045457 -0.000045612 0.000001409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000642 0.000000415 0.000001646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004078 -0.000003826 -0.000001093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004171 0.000001012 0.000000557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000318 -0.000001888 0.000005943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011193 -0.000005886 0.000001811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010513 0.000009316 -0.000019565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000016034 0.000021844 0.000001628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005330 -0.000003584 -0.000005158</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.97248808"
                        y3="-0.78477684"
                        z3="-0.03513748"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.49920922"
                        y3="-2.45784445"
                        z3="0.47409111"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.55264676"
                        y3="-1.20572468"
                        z3="-0.11777854"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.47030705"
                        y3="1.09965845"
                        z3="-0.21287213"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.78297652"
                        y3="-0.63145569"
                        z3="-0.22444463"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.7784261"
                        y3="0.76075936"
                        z3="-0.2854509"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.55744402"
                        y3="-0.04038237"
                        z3="0.05734248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7354532"
                        y3="1.13598152"
                        z3="0.05533236"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.98227987"
                        y3="0.18731381"
                        z3="0.04999157"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.89117572"
                        y3="-1.36514736"
                        z3="0.21099587"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.28676633"
                        y3="-0.18121294"
                        z3="-0.01122332"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.23667008"
                        y3="2.44664938"
                        z3="0.13075364"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.57337137"
                        y3="-1.34783719"
                        z3="0.09485183"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.49275726"
                        y3="1.50334788"
                        z3="0.16451844"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.63192155"
                        y3="2.61796161"
                        z3="0.2151656"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.74369926"
                        y3="-0.09486334"
                        z3="-0.11212325"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.86147863"
                        y3="-1.9184182"
                        z3="-0.97902881"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.53787857"
                        y3="3.28644946"
                        z3="0.1300846"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.09762732"
                        y3="-2.30525867"
                        z3="0.13160926"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.57968227"
                        y3="1.62138539"
                        z3="0.18073115"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.05303399"
                        y3="3.62554558"
                        z3="0.2893426"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.32751379"
                        y3="-2.75172722"
                        z3="-0.49961276"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.32986955"
                        y3="-1.60688627"
                        z3="-1.8978192"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.90413052"
                        y3="-2.18228666"
                        z3="-1.21562938"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.64461511"
                        y3="-1.17664565"
                        z3="-0.25684467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.14269999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H8N4O3/c1-17-7-3-2-4-8-10(7)6(16)5-9(18-8)11-12-14-15-13-11/h2-5,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,13,14,11,10,9,12,8,17,4,5,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:26OOO1N2N2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s8;s3s8;s1;s9;s11s12;s10;s13s15;s4s5s12;s2;s13;s14;s15;s16;s18;s18;s18;s6;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214636</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H8N4O3)]</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="0.67615"
                        y3="1.06571"
                        z3="-0.00724"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.97249"
                        y3="-0.78478"
                        z3="-0.03514"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.49921"
                        y3="-2.45784"
                        z3="0.47409"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.55265"
                        y3="-1.20573"
                        z3="-0.11778"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.47031"
                        y3="1.09966"
                        z3="-0.21287"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.78298"
                        y3="-0.63146"
                        z3="-0.22445"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.77843"
                        y3="0.76076"
                        z3="-0.28545"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.55744"
                        y3="-0.04038"
                        z3="0.05734"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.73545"
                        y3="1.13598"
                        z3="0.05533"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.98228"
                        y3="0.18731"
                        z3="0.04999"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.89118"
                        y3="-1.36515"
                        z3="0.2110"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.28677"
                        y3="-0.18121"
                        z3="-0.01122"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.23667"
                        y3="2.44665"
                        z3="0.13075"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.57337"
                        y3="-1.34784"
                        z3="0.09485"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.49276"
                        y3="1.50335"
                        z3="0.16452"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.63192"
                        y3="2.61796"
                        z3="0.21517"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.7437"
                        y3="-0.09486"
                        z3="-0.11212"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.86148"
                        y3="-1.91842"
                        z3="-0.97903"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.53788"
                        y3="3.28645"
                        z3="0.13009"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.09763"
                        y3="-2.30526"
                        z3="0.13161"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.57968"
                        y3="1.62139"
                        z3="0.18073"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.05303"
                        y3="3.62555"
                        z3="0.28934"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.32751"
                        y3="-2.75173"
                        z3="-0.49961"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.32987"
                        y3="-1.60689"
                        z3="-1.89782"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.90413"
                        y3="-2.18229"
                        z3="-1.21563"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.64461"
                        y3="-1.17665"
                        z3="-0.25685"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
               </bondArray>
               <formula concise="C11H8N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.14269999999988</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/C11H8N4O3/c1-17-7-3-2-4-8-10(7)6(16)5-9(18-8)11-12-14-15-13-11/h2-5,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,13,14,11,10,9,12,8,17,4,5,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:26OOO1N2N2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s8;s3s8;s1;s9;s11s12;s10;s13s15;s4s5s12;s2;s13;s14;s15;s16;s18;s18;s18;s6;/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-27502.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=000214636-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">000214636</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 14 14 14 14 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="26">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 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="26">0 0 0 2 2 2 2 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="26">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">0.000144 0.000036 0.021589 0.004320</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.737497e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1222.6473048759</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="0.676152"
                                 y3="1.065715"
                                 z3="-0.007244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.972488"
                                 y3="-0.784777"
                                 z3="-0.035137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.499209"
                                 y3="-2.457844"
                                 z3="0.474091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.552647"
                                 y3="-1.205725"
                                 z3="-0.117779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.470307"
                                 y3="1.099658"
                                 z3="-0.212872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.782977"
                                 y3="-0.631456"
                                 z3="-0.224445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.778426"
                                 y3="0.760759"
                                 z3="-0.285451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.557444"
                                 y3="-0.040382"
                                 z3="0.057342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.735453"
                                 y3="1.135982"
                                 z3="0.055332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.98228"
                                 y3="0.187314"
                                 z3="0.049992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.891176"
                                 y3="-1.365147"
                                 z3="0.210996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.286766"
                                 y3="-0.181213"
                                 z3="-0.011223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.23667"
                                 y3="2.446649"
                                 z3="0.130754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.573371"
                                 y3="-1.347837"
                                 z3="0.094852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.492757"
                                 y3="1.503348"
                                 z3="0.164518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.631922"
                                 y3="2.617962"
                                 z3="0.215166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.743699"
                                 y3="-0.094863"
                                 z3="-0.112123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.861479"
                                 y3="-1.918418"
                                 z3="-0.979029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.537879"
                                 y3="3.286449"
                                 z3="0.130085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.097627"
                                 y3="-2.305259"
                                 z3="0.131609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.579682"
                                 y3="1.621385"
                                 z3="0.180731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.053034"
                                 y3="3.625546"
                                 z3="0.289343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.327514"
                                 y3="-2.751727"
                                 z3="-0.499613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.32987"
                                 y3="-1.606886"
                                 z3="-1.897819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.904131"
                                 y3="-2.182287"
                                 z3="-1.215629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.644615"
                                 y3="-1.176646"
                                 z3="-0.256845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                        </bondArray>
                        <formula concise="C11H8N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.14269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8N4O3/c1-17-7-3-2-4-8-10(7)6(16)5-9(18-8)11-12-14-15-13-11/h2-5,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,13,14,11,10,9,12,8,17,4,5,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:26OOO1N2N2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s8;s3s8;s1;s9;s11s12;s10;s13s15;s4s5s12;s2;s13;s14;s15;s16;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.003494 0.000000 4.168854 3.029121 0.000000 3.666863 7.537353 5.238259 0.000000 2.801917 7.679706 6.150108 2.308812 0.000000 4.448997 8.758853 6.579476 1.361938 2.172554 0.000000 4.122990 8.889873 7.095422 2.323297 1.353254 1.393558 0.000000 2.493306 2.528856 2.453812 5.244208 5.162459 6.374144 6.395513 0.000000 1.414737 3.765089 3.697873 4.888902 4.214460 5.801309 5.537128 1.435098 0.000000 3.762843 1.390223 3.062061 6.683859 6.522066 7.813125 7.789090 1.442934 2.438900 0.000000 2.900558 3.145138 1.277854 4.458819 5.027670 5.737937 6.075387 1.490814 2.510802 2.609363 0.000000 1.388414 5.293828 3.630459 2.489015 2.539517 3.531526 3.626872 2.848520 2.414291 4.285360 2.488878 0.000000 2.363241 4.237255 4.923501 6.028197 4.907963 6.770306 6.260737 2.508707 1.405260 2.856269 3.828262 3.646031 0.000000 2.417896 4.582441 2.381497 2.990233 3.804887 4.282048 4.719459 2.500244 2.807835 3.873158 1.469247 1.371567 4.204243 0.000000 4.195334 2.346384 4.445347 7.553574 6.984959 8.555493 8.316633 2.477907 2.783811 1.416209 3.872809 5.070747 2.445585 4.966639 0.000000 3.660914 3.665843 5.207100 7.278759 6.302830 8.107571 7.655918 2.871620 2.412137 2.461317 4.346881 4.821073 1.408262 5.100582 1.409243 0.000000 2.373329 6.751968 4.891788 1.374206 1.401781 2.111683 2.214102 4.304825 3.694255 5.735219 3.863980 1.462973 4.728806 2.514579 6.443927 6.030244 0.000000 5.517201 1.479323 2.825395 7.497930 7.965605 8.772245 9.072320 3.147961 4.491247 2.503194 3.247302 5.518963 5.212969 4.598552 3.626588 4.849397 6.906899 0.000000 2.534638 5.329045 5.834329 6.080581 4.578780 6.617188 5.900413 3.480317 2.160817 3.947930 4.665695 3.920966 1.092508 4.765787 3.451368 2.199802 4.718124 6.274320 0.000000 3.400057 5.295822 2.623763 2.701535 4.164341 4.063274 4.808605 3.490643 3.899762 4.781759 2.201238 2.137229 5.294296 1.092178 5.964746 6.176943 2.766733 5.096655 5.825983 0.000000 5.288468 2.490963 5.120106 8.614896 8.076475 9.638405 9.409154 3.451176 3.876782 2.150662 4.746090 6.140148 3.443732 5.947908 1.093436 2.188177 7.527495 3.793556 4.371633 6.903100 0.000000 4.532938 4.516817 6.281412 8.194019 7.013295 8.932475 8.358777 3.966061 3.409380 3.447279 5.439374 5.780624 2.171204 6.158180 2.170867 1.094561 6.899618 5.744379 2.542903 7.240671 2.521728 0.000000 5.553794 2.121467 2.092168 7.062049 7.818296 8.387570 8.836837 3.285535 4.705425 3.009853 2.891939 5.304493 5.638449 4.188222 4.309761 5.461531 6.638426 1.099710 6.681179 4.492176 4.599446 6.431750 0.000000 5.173517 2.135042 3.114708 7.120289 7.510448 8.340859 8.599415 3.068890 4.250779 2.670944 3.233074 5.187014 4.992769 4.390118 3.735415 4.775058 6.508699 1.106271 5.987682 4.920268 4.037838 5.677910 1.807110 0.000000 6.568810 2.052938 3.811113 8.583475 9.050298 9.860405 10.162611 4.172353 5.477602 3.303077 4.336679 6.616804 6.057233 5.693566 4.180991 5.500227 8.004022 1.101240 7.126161 6.152339 4.064850 6.278728 1.822817 1.809632 0.000000 5.456749 9.627637 7.294516 2.096787 3.148191 1.020148 2.122414 7.297908 6.793451 8.739442 6.555225 4.476836 7.786564 5.086306 9.531604 9.117177 3.099437 9.562301 7.634931 4.701039 10.609274 9.950300 9.112569 9.133416 10.639860 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H8N4O3</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="-0.77335"
                                 y3="1.073564"
                                 z3="0.009566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.879255"
                                 y3="-0.766833"
                                 z3="-0.024611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.414273"
                                 y3="-2.414179"
                                 z3="-0.64565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.645293"
                                 y3="-1.205987"
                                 z3="-0.028857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.569196"
                                 y3="1.090873"
                                 z3="0.193085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.877824"
                                 y3="-0.640767"
                                 z3="0.098691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.877071"
                                 y3="0.746019"
                                 z3="0.235913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.463315"
                                 y3="-0.023082"
                                 z3="-0.09661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.638559"
                                 y3="1.149839"
                                 z3="-0.037115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.887498"
                                 y3="0.206578"
                                 z3="-0.064736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.801484"
                                 y3="-1.3387"
                                 z3="-0.328244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.381028"
                                 y3="-0.172868"
                                 z3="-0.059942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.13729"
                                 y3="2.46362"
                                 z3="-0.036374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.664018"
                                 y3="-1.330566"
                                 z3="-0.223727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.395802"
                                 y3="1.527879"
                                 z3="-0.102666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.532789"
                                 y3="2.641954"
                                 z3="-0.09946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.838952"
                                 y3="-0.094948"
                                 z3="0.033201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.763048"
                                 y3="-1.950707"
                                 z3="0.854784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.436535"
                                 y3="3.300791"
                                 z3="0.004387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.185685"
                                 y3="-2.285531"
                                 z3="-0.317317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.482543"
                                 y3="1.648694"
                                 z3="-0.103187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.952124"
                                 y3="3.652888"
                                 z3="-0.114759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.235075"
                                 y3="-2.757504"
                                 z3="0.325933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.223053"
                                 y3="-1.691006"
                                 z3="1.784728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.80431"
                                 y3="-2.225162"
                                 z3="1.085391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.738411"
                                 y3="-1.188551"
                                 z3="0.09388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                        </bondArray>
                        <formula concise="C11H8N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.14269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8N4O3/c1-17-7-3-2-4-8-10(7)6(16)5-9(18-8)11-12-14-15-13-11/h2-5,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,13,14,11,10,9,12,8,17,4,5,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:26OOO1N2N2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s8;s3s8;s1;s9;s11s12;s10;s13s15;s4s5s12;s2;s13;s14;s15;s16;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9451446 0.2397039 0.1947099</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= 7750 NPrTT= 40872 LenC2= 6814 LenP2D= 22893.</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= 196 RedAO= T EigKep= 5.12D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26.</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">-867.203345678179</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.375359917189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.827985760989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.170523332278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.795163415089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.148505206344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.022018125934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.457016137563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.308510931218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.458221274976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001205137413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.478778776790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020557501814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481362291310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002583514519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481625954159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000263662850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481742831306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116877147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481796742640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053911334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481831903623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035160983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481838258292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006354669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481860875757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022617465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481859264185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001611572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481861461905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002197720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481861420928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481861495612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481861503218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481861503860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481861503933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.481861503924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-867.481861504</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.637063775642e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.471032181973e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.517196638029e+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=190329581.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136522 IEndB=      136522 NGot=   939524096 MDV=   753017104</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017104 LenY=   752978247</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=  19306 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523636 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=190200984.</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= 19306 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 6.32D+02 1.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 2.33D+02 2.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.23D+00 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.26D-03 4.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 7.74D-07 9.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 5.75D-11 8.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 6.00D-15 9.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 406 with 81 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 166.40 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">249.104 -3.149 181.404 -1.700 3.090 68.699</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">468.201 -62.529 466.788 -18.624 28.808 110.293</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">PT1505.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T03:45:04.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.85208 -18.79425 -18.74716 -14.14428 -14.11022 -14.09329 -14.07016 -10.01913 -10.00859 -9.99970 -9.99753 -9.98884 -9.94463 -9.93840 -9.93229 -9.93179 -9.92315 -9.91859 -1.08757 -1.04073 -0.97082 -0.94059 -0.91172 -0.84797 -0.80216 -0.75787 -0.72384 -0.70166 -0.66622 -0.64663 -0.64069 -0.60167 -0.58542 -0.55097 -0.53698 -0.51182 -0.49730 -0.48402 -0.47136 -0.45894 -0.43545 -0.42944 -0.42805 -0.40762 -0.39664 -0.39166 -0.36489 -0.36067 -0.35382 -0.35294 -0.34633 -0.34307 -0.32888 -0.32239 -0.31530 -0.29484 -0.29342 -0.27078 -0.25956 -0.25368 -0.23361 -0.20637 -0.20470</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.12128 -0.10468 -0.07772 -0.04776 -0.01543 0.01617 0.03076 0.03514 0.04947 0.08738 0.09072 0.10115 0.11021 0.11706 0.12625 0.12918 0.13984 0.14314 0.14577 0.16179 0.17545 0.18031 0.18929 0.19411 0.20889 0.21072 0.22424 0.22902 0.24216 0.24848 0.25549 0.26402 0.26876 0.27053 0.28570 0.29484 0.30324 0.30896 0.32112 0.32910 0.33263 0.33799 0.34377 0.34646 0.35476 0.36607 0.37031 0.38357 0.38574 0.39120 0.39534 0.40197 0.41385 0.42093 0.42765 0.43720 0.44045 0.45536 0.46594 0.46979 0.47984 0.49752 0.51480 0.51891 0.53183 0.53549 0.56056 0.56231 0.57056 0.57851 0.59096 0.59845 0.60424 0.62678 0.63820 0.65715 0.67629 0.72858 0.74148 0.75650 0.77464 0.79662 0.79990 0.80866 0.83427 0.85516 0.89062 0.89499 0.90531 0.92866 0.95135 0.95324 0.97166 0.99152 1.00911 1.02957 1.06852 1.07723 1.08353 1.10563 1.13043 1.14073 1.15056 1.18028 1.20885 1.22915 1.24905 1.30434 1.31589 1.35081 1.43185 1.45950 1.67129 1.72613 1.77485 22.22864 22.41748 22.49664 22.51933 22.54960 22.56344 22.60708 22.63784 22.67133 22.70952 22.75597 31.27193 31.37814 31.43187 31.49494 41.49944 41.54679 41.57160</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N N N N 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="26">-0.244348 -0.270722 -0.259271 -0.009988 -0.086859 -0.362734 0.006438 0.061374 0.190129 0.238392 0.187741 0.325845 -0.388810 -0.417760 -0.378930 -0.184272 -0.046210 -0.522865 0.275590 0.285963 0.262409 0.240735 0.292998 0.208700 0.229833 0.366622</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.244348 -0.270722 -0.259271 -0.009988 -0.086859 0.003888 0.006438 0.061374 0.190129 0.238392 0.187741 0.325845 -0.113219 -0.131797 -0.116521 0.056462 -0.046210 0.208667</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">-7.44189273e-01 -4.10982732e-02 6.94163216e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.49103578e+02 -3.14909694e+00 1.81404165e+02 -1.70036510e+00 3.08959215e+00 6.86988501e+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">-6.4324 -4.4231 -0.0006 -0.0002 -0.0001 5.1319 37.4860 41.5508 76.6295</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">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="72">37.4795 41.5463 76.6241 94.8272 106.6147 122.4767 150.4364 215.3562 221.9836 242.8443 271.4211 292.7505 329.8871 360.2587 438.9317 443.6395 487.8719 494.2148 558.9610 583.4121 588.4820 613.2902 625.4026 642.9534 665.9976 734.2148 747.1994 763.7074 778.1923 808.2024 864.5890 888.2374 890.2082 894.6348 896.7052 951.1140 980.4559 984.8470 1007.6983 1045.5511 1073.5802 1105.6155 1109.8016 1111.2304 1149.9664 1161.5808 1169.7420 1207.4697 1212.7867 1242.4858 1262.5181 1321.7778 1380.0371 1400.1494 1408.9701 1414.9397 1444.7687 1459.0896 1460.4837 1482.9528 1546.8469 1573.6781 1604.1043 1639.5425 2983.6898 3097.1496 3130.3118 3151.6080 3176.2057 3187.1245 3191.1711 3600.4326</array>
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