<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227045</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.7322"
                        y3="-0.7737"
                        z3="0.4263"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.5044"
                        y3="1.4862"
                        z3="-1.7249"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.9318"
                        y3="2.6125"
                        z3="-0.4151"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.1888"
                        y3="-0.1692"
                        z3="1.6789"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.5267"
                        y3="-0.2743"
                        z3="-0.0734"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.0071"
                        y3="-1.6409"
                        z3="-1.0304"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.0405"
                        y3="1.2402"
                        z3="1.0739"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.3708"
                        y3="0.6250"
                        z3="0.6898"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.9994"
                        y3="-1.2496"
                        z3="-0.6584"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9001"
                        y3="-0.4168"
                        z3="-0.3330"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8143"
                        y3="1.0846"
                        z3="-0.5568"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3216"
                        y3="1.2830"
                        z3="-0.7125"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7680"
                        y3="0.2898"
                        z3="0.3030"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.1455"
                        y3="-0.8429"
                        z3="0.4236"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1803"
                        y3="-2.3457"
                        z3="0.6633"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.7601"
                        y3="0.1842"
                        z3="0.2955"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.7283"
                        y3="-1.3713"
                        z3="-0.8697"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.6634"
                        y3="-0.6765"
                        z3="-0.3074"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.0140"
                        y3="-0.4262"
                        z3="-0.0869"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.3766"
                        y3="1.3817"
                        z3="1.2142"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8525"
                        y3="-0.9554"
                        z3="-1.2884"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1939"
                        y3="1.6737"
                        z3="0.2850"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.9990"
                        y3="1.0596"
                        z3="-1.7369"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.6454"
                        y3="0.7405"
                        z3="1.2952"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.0358"
                        y3="-0.5460"
                        z3="-0.1428"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.1238"
                        y3="-2.9013"
                        z3="-0.2776"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.1076"
                        y3="-2.6265"
                        z3="1.1746"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.3599"
                        y3="-2.6666"
                        z3="1.3143"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.1661"
                        y3="0.9687"
                        z3="-2.4752"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.0395"
                        y3="2.6458"
                        z3="-0.4457"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.0861"
                        y3="-1.9311"
                        z3="-1.3093"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.0045"
                        y3="-0.4439"
                        z3="2.1315"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.6986"
                        y3="2.2143"
                        z3="1.8305"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.7357"
                        y3="-2.0348"
                        z3="-1.2383"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.9742"
                        y3="-1.0471"
                        z3="-0.4833"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C11H15N5O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.1487999999998</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/C11H15N5O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,17,14,18,11,12,10,19,16,13,9,8,7,6,5,4,2,3,1/CRV:2.3,3.3,5.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s1s5s12;s4s10;s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s2;s3;s17;s4;s20;s9;s9;/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-27702.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=000227045.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000227045</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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="35">0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 17 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">10 13 11 29 12 30 14 32 13 16 17 17 18 16 20 19 20 19 34 35 11 14 21 12 22 13 23 24 15 25 26 27 28 18 31 19 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.438 1.4408 1.4149 0.9722 1.417 0.9724 1.4253 0.9725 1.4616 1.3666 1.3705 1.3168 1.3724 1.3415 1.3509 1.3548 1.355 1.4056 1.0111 1.0109 1.5204 1.5182 1.0978 1.5139 1.0953 1.5245 1.097 1.0966 1.5222 1.0962 1.0942 1.0955 1.0954 1.3857 1.0816 1.3912 1.0848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 11 12 14 13 13 16 17 16 19 19 19 34 1 1 1 11 11 14 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 5 5 12 4 4 4 10 10 15 14 14 14 26 26 27 5 5 7 5 5 6 6 6 16 8 8 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">13 29 30 32 16 17 17 18 20 20 34 35 35 11 14 21 14 21 21 10 12 22 12 22 22 11 13 23 13 23 23 5 12 24 12 24 24 10 15 25 15 25 25 26 27 28 27 28 28 7 18 18 6 31 31 16 19 19 9 18 18 8 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">108.3682 108.4408 107.4764 107.5697 126.905 126.0788 107.0162 104.848 110.4535 117.5117 120.3498 119.2265 120.4238 106.0798 109.4766 107.6107 113.3778 110.7282 109.3645 111.9799 111.0271 108.2274 101.5487 113.4793 110.5041 111.877 111.8113 107.8282 101.7807 111.0587 112.4932 109.2665 107.1499 107.5024 113.6767 107.0135 112.0565 109.3394 109.1028 107.6004 111.9815 109.4342 109.2808 111.3907 110.2365 111.4502 108.3549 108.8831 106.3494 127.5443 105.218 127.2377 112.1894 122.6622 125.1473 110.7284 132.3909 116.8807 120.198 119.0865 120.7155 128.8299 115.6576 115.5125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">13 13 13 10 10 10 29 29 29 30 30 30 32 32 32 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 17 17 20 20 16 16 20 20 19 19 34 34 35 35 1 1 1 14 14 14 21 21 21 1 1 1 11 11 11 21 21 21 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 23 23 23 4 4 4 10 10 10 25 25 25 5 5 7 7 6 6 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">11 14 21 5 12 24 10 12 22 11 13 23 10 15 25 1 12 24 1 12 24 7 18 7 18 6 31 6 31 5 31 16 19 5 18 8 33 9 18 7 33 8 18 8 18 2 12 22 2 12 22 2 12 22 4 15 25 4 15 25 4 15 25 3 13 23 3 13 23 3 13 23 1 5 24 1 5 24 1 5 24 26 27 28 26 27 28 26 27 28 6 19 6 19 8 9 8 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">18.151 140.8316 -100.401 129.9498 6.3725 -114.2504 54.504 -58.2296 -179.6746 -174.3052 -60.8728 63.2915 -178.6821 58.5416 -59.9135 146.6286 -93.7448 30.5168 -33.393 86.2336 -149.5048 0.0309 -179.9674 -179.9509 0.0508 179.9672 -0.3949 -0.0508 179.5871 0.0272 -179.6 0.0065 179.9741 179.9952 -0.0069 0.0109 -179.9894 179.9315 -0.0172 0.0009 -179.9989 -179.9905 -0.0427 0.0495 179.9974 -153.7006 -35.1846 83.4059 86.1249 -155.3591 -36.7686 -37.2297 81.2863 -160.1232 -60.8386 60.2051 -178.4615 57.3867 178.4304 -60.2362 -178.5133 -57.4696 63.8638 -83.8653 156.6137 36.6747 156.9375 37.4165 -82.5225 36.2356 -83.2854 156.7756 -147.609 91.5693 -29.9228 -28.0416 -148.8633 89.6446 90.8817 -29.94 -151.4321 178.6028 -61.0757 56.7761 57.4224 177.7439 -64.4043 -63.9993 56.3222 174.174 -0.0366 179.9903 179.9651 -0.008 -179.9456 0.1059 0.0203 -179.9281</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">209</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11325 NPrTT= 58435 LenC2= 9898 LenP2D= 32085.</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= 230 RedAO= T EigKep= 1.29D-03 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 209</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="99">0.00145 0.00276 0.00370 0.00480 0.00575 0.01069 0.01428 0.01614 0.01619 0.01689 0.01988 0.02049 0.02207 0.02264 0.02272 0.02338 0.02425 0.02949 0.03329 0.03634 0.04182 0.04425 0.04586 0.04966 0.05017 0.05203 0.05406 0.05616 0.05682 0.05696 0.06042 0.06243 0.06500 0.06904 0.07656 0.07686 0.09609 0.11893 0.14448 0.15508 0.15924 0.15966 0.15996 0.16001 0.16011 0.16017 0.16044 0.16135 0.16389 0.16707 0.17343 0.19616 0.19994 0.20762 0.22807 0.23680 0.24098 0.24492 0.24976 0.25037 0.25830 0.27827 0.28506 0.30146 0.30660 0.31091 0.32913 0.33734 0.34032 0.34125 0.34187 0.34204 0.34262 0.34332 0.34369 0.35443 0.35824 0.36840 0.37727 0.40877 0.41168 0.42894 0.44128 0.44415 0.45075 0.45610 0.45788 0.45827 0.48749 0.49521 0.50808 0.52273 0.52624 0.52888 0.52965 0.54568 0.56451 0.60356 0.86833</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.79297128D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00145732 0.00000196 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000188 0.00000085 0.00000085</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">2.82938 2.77116 2.76153 1.87428 2.71309 1.93468 2.79487 1.86898 2.78460 2.63891 2.65811 2.54589 2.65808 2.58951 2.58492 2.60432 2.57602 2.58153 1.92397 1.92393 2.95665 2.90494 2.08774 2.92409 2.07886 2.94234 2.11426 2.09373 2.90145 2.10449 2.08957 2.09095 2.08457 2.68483 2.05197 2.69469 2.06616 1.84423 1.90834 1.85547 1.91040 2.20580 2.21767 1.85736 1.81557 1.96335 2.07022 2.09135 2.07877 2.11307 1.86532 1.93068 1.85482 1.97371 1.93027 1.90520 1.96407 2.01088 1.83178 1.82993 1.93627 1.89168 1.94697 1.99926 1.96271 1.77150 1.90454 1.86728 1.86787 1.83316 1.92938 1.98763 1.92656 1.91644 1.83632 1.94733 1.91401 1.97569 1.86348 1.92317 1.93472 1.93931 1.91758 1.87632 1.89346 1.90125 2.25167 1.83906 2.19245 1.97359 2.11414 2.19528 1.93917 2.30902 2.03499 2.07312 2.07727 2.13279 2.22808 2.02921 2.02590 -0.35361 1.80186 -2.41540 2.77645 0.65807 -1.40802 1.36491 -0.73179 -2.81078 -3.10429 -1.10438 1.03249 3.07424 0.92526 -1.21053 -2.77701 -0.75929 1.40566 0.44855 2.46627 -1.65196 0.06941 -3.07430 3.14117 -0.00253 3.07780 -0.08298 0.00666 3.12907 -0.00765 -3.12900 0.00586 -3.13903 -3.14087 0.00323 -0.00242 3.14071 -3.13942 0.00252 -0.00036 3.13969 3.14078 -0.00118 -0.00151 3.13973 -2.28395 -0.08563 1.95283 1.87061 -2.21425 -0.17579 -0.27218 1.92614 -2.31858 -1.13328 0.99744 3.11663 0.95827 3.08899 -1.07501 3.11493 -1.03754 1.08165 -1.51932 2.62712 0.65993 2.59501 0.45827 -1.50892 0.52615 -1.61059 2.70540 -2.79517 1.45002 -0.72037 -0.69490 -2.73290 1.37989 1.30021 -0.73779 -2.90819 3.13711 -1.06076 1.04452 1.06968 -3.12818 -1.02291 -1.01556 1.06976 -3.10815 -0.00203 -3.14089 3.13754 -0.00132 -3.13988 0.00207 -0.00174 3.14022</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="199">0.00000 0.00013 -0.00013 -0.00003 0.00004 -0.00016 0.00002 -0.00001 -0.00013 -0.00005 0.00000 -0.00007 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00008 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00006 -0.00002 -0.00010 0.00010 0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="199">0.00011 -0.00001 -0.00017 0.00002 -0.00015 -0.00001 -0.00003 0.00000 -0.00008 -0.00001 0.00009 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00008 0.00008 0.00001 -0.00010 0.00004 0.00023 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00005 0.00002 -0.00013 0.00000 0.00029 -0.00034 -0.00005 -0.00003 0.00006 -0.00005 -0.00002 0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00003 0.00007 -0.00004 0.00002 0.00021 0.00004 -0.00008 -0.00016 -0.00005 0.00009 0.00029 0.00003 -0.00017 0.00005 -0.00033 0.00014 -0.00015 -0.00016 -0.00016 0.00003 0.00028 0.00005 -0.00001 0.00005 -0.00007 -0.00006 0.00005 -0.00007 0.00008 -0.00001 0.00001 -0.00007 0.00005 0.00004 0.00002 -0.00006 0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00005 0.00060 0.00060 0.00055 -0.00020 0.00000 -0.00017 -0.00094 -0.00101 -0.00110 -0.00036 -0.00032 -0.00051 0.00107 0.00113 0.00104 0.00061 0.00042 0.00070 0.00231 0.00212 0.00240 0.00147 0.00115 0.00004 -0.00028 -0.00140 -0.00139 0.00002 0.00002 0.00025 0.00025 -0.00043 -0.00032 -0.00040 -0.00003 0.00006 -0.00022 0.00002 0.00012 -0.00011 0.00017 0.00034 0.00024 -0.00014 -0.00024 -0.00126 -0.00104 -0.00122 -0.00124 -0.00101 -0.00120 -0.00126 -0.00104 -0.00122 0.00052 0.00049 0.00047 0.00047 0.00045 0.00042 0.00055 0.00053 0.00050 0.00138 0.00109 0.00152 0.00128 0.00099 0.00142 0.00153 0.00124 0.00167 -0.00079 -0.00078 -0.00091 -0.00064 -0.00063 -0.00077 -0.00077 -0.00076 -0.00090 -0.00005 -0.00003 0.00009 -0.00005 -0.00003 0.00009 0.00004 0.00006 0.00018 0.00045 0.00035 0.00015 0.00005 -0.00022 -0.00011 -0.00009 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="199">-0.00005 0.00025 -0.00021 -0.00004 0.00013 -0.00023 0.00000 -0.00002 -0.00021 -0.00005 -0.00001 -0.00008 0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00006 -0.00005 0.00000 -0.00017 0.00000 0.00012 -0.00002 -0.00004 0.00001 -0.00003 0.00002 -0.00004 -0.00001 -0.00011 0.00000 -0.00005 0.00000 0.00008 0.00005 0.00053 -0.00009 -0.00022 0.00027 -0.00001 0.00004 -0.00007 0.00000 0.00005 -0.00003 -0.00002 0.00003 -0.00004 -0.00011 -0.00001 0.00018 -0.00005 0.00014 -0.00016 -0.00009 0.00007 0.00000 0.00004 -0.00012 0.00009 -0.00008 0.00007 0.00003 0.00002 -0.00011 -0.00006 -0.00020 0.00005 0.00012 0.00017 -0.00003 -0.00002 -0.00005 -0.00004 0.00005 0.00009 0.00008 0.00002 -0.00005 0.00000 0.00003 -0.00008 -0.00015 0.00005 0.00010 -0.00003 -0.00001 0.00004 -0.00005 0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00031 0.00030 0.00015 -0.00038 -0.00035 -0.00041 -0.00303 -0.00311 -0.00301 -0.00034 -0.00027 -0.00024 0.00357 0.00365 0.00359 -0.00035 -0.00046 -0.00011 -0.00087 -0.00098 -0.00063 -0.00003 0.00020 0.00041 0.00065 -0.00005 0.00035 -0.00047 -0.00008 0.00007 -0.00034 0.00036 -0.00020 0.00016 -0.00012 0.00015 -0.00018 0.00025 0.00001 -0.00010 0.00023 -0.00018 0.00006 0.00002 0.00027 -0.00014 -0.00021 -0.00011 -0.00011 -0.00018 -0.00008 -0.00017 -0.00023 -0.00014 -0.00038 -0.00045 -0.00034 -0.00037 -0.00044 -0.00033 -0.00019 -0.00026 -0.00014 0.00026 0.00018 0.00010 0.00014 0.00005 -0.00002 0.00008 -0.00001 -0.00008 0.00026 0.00041 0.00008 0.00021 0.00036 0.00002 0.00029 0.00043 0.00010 0.00018 0.00024 0.00012 0.00026 0.00032 0.00020 0.00016 0.00023 0.00011 -0.00064 -0.00018 -0.00042 0.00004 0.00060 0.00035 0.00001 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="199">0.00005 0.00024 -0.00039 -0.00001 -0.00002 -0.00024 -0.00002 -0.00001 -0.00029 -0.00006 0.00008 -0.00008 0.00004 -0.00001 -0.00007 0.00000 0.00006 0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00027 0.00003 0.00035 -0.00003 -0.00005 -0.00001 -0.00003 0.00004 -0.00007 -0.00004 -0.00012 0.00002 -0.00004 -0.00001 0.00013 0.00007 0.00040 -0.00009 0.00006 -0.00007 -0.00006 0.00000 -0.00001 -0.00005 0.00003 0.00000 -0.00003 -0.00001 -0.00005 -0.00012 0.00002 0.00024 -0.00009 0.00015 0.00005 -0.00005 0.00000 -0.00016 -0.00001 -0.00003 0.00038 -0.00005 -0.00009 0.00008 -0.00031 0.00003 -0.00021 -0.00036 -0.00011 0.00015 0.00045 0.00002 -0.00003 0.00000 -0.00012 -0.00001 0.00014 0.00001 0.00010 -0.00005 0.00001 -0.00004 -0.00003 -0.00011 0.00008 0.00003 0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00006 -0.00006 0.00091 0.00090 0.00070 -0.00058 -0.00035 -0.00058 -0.00397 -0.00413 -0.00411 -0.00070 -0.00059 -0.00075 0.00463 0.00478 0.00463 0.00026 -0.00004 0.00059 0.00144 0.00114 0.00177 0.00143 0.00135 0.00045 0.00037 -0.00144 -0.00104 -0.00046 -0.00006 0.00033 -0.00009 -0.00008 -0.00052 -0.00024 -0.00015 0.00021 -0.00040 0.00027 0.00013 -0.00021 0.00040 0.00016 0.00030 -0.00012 0.00002 -0.00140 -0.00124 -0.00133 -0.00135 -0.00119 -0.00128 -0.00143 -0.00127 -0.00136 0.00014 0.00004 0.00013 0.00010 0.00000 0.00010 0.00036 0.00026 0.00036 0.00165 0.00127 0.00162 0.00142 0.00104 0.00140 0.00161 0.00123 0.00159 -0.00053 -0.00037 -0.00084 -0.00043 -0.00027 -0.00074 -0.00049 -0.00033 -0.00080 0.00013 0.00022 0.00021 0.00021 0.00030 0.00029 0.00021 0.00029 0.00029 -0.00019 0.00017 -0.00027 0.00010 0.00038 0.00024 -0.00008 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="199">2.82943 2.77140 2.76115 1.87427 2.71307 1.93444 2.79484 1.86897 2.78431 2.63885 2.65819 2.54582 2.65812 2.58950 2.58486 2.60432 2.57608 2.58157 1.92396 1.92392 2.95667 2.90496 2.08775 2.92382 2.07889 2.94269 2.11423 2.09368 2.90144 2.10447 2.08961 2.09088 2.08454 2.68471 2.05198 2.69465 2.06615 1.84436 1.90841 1.85587 1.91032 2.20586 2.21760 1.85730 1.81557 1.96334 2.07017 2.09137 2.07877 2.11305 1.86531 1.93063 1.85470 1.97373 1.93051 1.90511 1.96422 2.01094 1.83173 1.82993 1.93611 1.89167 1.94694 1.99964 1.96266 1.77141 1.90462 1.86697 1.86790 1.83295 1.92902 1.98752 1.92671 1.91689 1.83634 1.94730 1.91401 1.97558 1.86346 1.92331 1.93473 1.93941 1.91752 1.87634 1.89341 1.90123 2.25156 1.83913 2.19249 1.97360 2.11411 2.19530 1.93915 2.30904 2.03499 2.07312 2.07729 2.13277 2.22809 2.02926 2.02583 -0.35269 1.80276 -2.41470 2.77588 0.65771 -1.40860 1.36094 -0.73592 -2.81489 -3.10499 -1.10497 1.03174 3.07888 0.93004 -1.20591 -2.77675 -0.75933 1.40625 0.44999 2.46741 -1.65019 0.07084 -3.07294 -3.14156 -0.00216 3.07636 -0.08402 0.00621 3.12901 -0.00732 -3.12909 0.00578 -3.13955 -3.14112 0.00308 -0.00222 3.14030 -3.13915 0.00265 -0.00057 3.14009 3.14094 -0.00088 -0.00162 3.13975 -2.28536 -0.08688 1.95150 1.86926 -2.21544 -0.17707 -0.27361 1.92487 -2.31994 -1.13314 0.99748 3.11676 0.95837 3.08899 -1.07491 3.11529 -1.03727 1.08201 -1.51767 2.62839 0.66155 2.59644 0.45931 -1.50752 0.52776 -1.60936 2.70699 -2.79569 1.44966 -0.72121 -0.69533 -2.73317 1.37915 1.29972 -0.73812 -2.90899 3.13724 -1.06054 1.04473 1.06989 -3.12789 -1.02262 -1.01535 1.07006 -3.10786 -0.00222 -3.14072 3.13727 -0.00122 -3.13950 0.00231 -0.00182 3.14000</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">0.000156 0.000028 0.006500 0.001457</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.433329e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 17 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">10 13 11 29 12 30 14 32 13 16 17 17 18 16 20 19 20 19 34 35 11 14 21 12 22 13 23 24 15 25 26 27 28 18 31 19 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4972 1.4664 1.4613 0.9918 1.4357 1.0238 1.479 0.989 1.4735 1.3965 1.4066 1.3472 1.4066 1.3703 1.3679 1.3781 1.3632 1.3661 1.0181 1.0181 1.5646 1.5372 1.1048 1.5474 1.1001 1.557 1.1188 1.108 1.5354 1.1137 1.1058 1.1065 1.1031 1.4208 1.0859 1.426 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 11 12 14 13 13 16 17 16 19 19 19 34 1 1 1 11 11 14 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 5 5 12 4 4 4 10 10 15 14 14 14 26 26 27 5 5 7 5 5 6 6 6 16 8 8 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">13 29 30 32 16 17 17 18 20 20 34 35 35 11 14 21 14 21 21 10 12 22 12 22 22 11 13 23 13 23 23 5 12 24 12 24 24 10 15 25 15 25 25 26 27 28 27 28 28 7 18 18 6 31 31 16 19 19 9 18 18 8 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">105.6667 109.3396 106.3104 109.4581 126.383 127.063 106.4187 104.0244 112.4918 118.6151 119.8253 119.1045 121.0702 106.8752 110.6197 106.2734 113.0852 110.5962 109.1597 112.5332 115.215 104.9531 104.847 110.9399 108.385 111.5533 114.5493 112.4548 101.4994 109.1221 106.9873 107.021 105.0324 110.5451 113.8828 110.3838 109.8039 105.2134 111.5738 109.6647 113.1988 106.7694 110.1896 110.8512 111.1141 109.8691 107.5054 108.487 108.9339 129.0113 105.3702 125.6184 113.0785 121.1312 125.7801 111.1065 132.2971 116.5962 118.7812 119.0187 122.2 127.6595 116.2651 116.0753</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">13 13 13 10 10 10 29 29 29 30 30 30 32 32 32 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 17 17 20 20 16 16 20 20 19 19 34 34 35 35 1 1 1 14 14 14 21 21 21 1 1 1 11 11 11 21 21 21 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 23 23 23 4 4 4 10 10 10 25 25 25 5 5 7 7 6 6 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">11 14 21 5 12 24 10 12 22 11 13 23 10 15 25 1 12 24 1 12 24 7 18 7 18 6 31 6 31 5 31 16 19 5 18 8 33 9 18 7 33 8 18 8 18 2 12 22 2 12 22 2 12 22 4 15 25 4 15 25 4 15 25 3 13 23 3 13 23 3 13 23 1 5 24 1 5 24 1 5 24 26 27 28 26 27 28 26 27 28 6 19 6 19 8 9 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-20.2603 103.2392 -138.3924 159.0789 37.7044 -80.6735 78.2038 -41.9287 -161.046 -177.8626 -63.2763 59.1572 176.1412 53.0134 -69.3585 -159.111 -43.504 80.5385 25.7001 141.3071 -94.6504 3.9768 -176.1442 -180.0241 -0.1451 176.3451 -4.7541 0.3817 179.2824 -0.4382 -179.2784 0.3358 -179.8534 -179.9588 0.1848 -0.1388 179.9493 -179.8755 0.1444 -0.0209 179.8912 179.9532 -0.0674 -0.0863 179.8931 -130.8609 -4.9064 111.8891 107.1781 -126.8674 -10.0718 -15.5947 110.3598 -132.8446 -64.9321 57.1492 178.5695 54.9047 176.9861 -61.5937 178.4722 -59.4464 61.9738 -87.0506 150.5227 37.8112 148.6834 26.2568 -86.4548 30.1464 -92.2803 155.0082 -160.1512 83.0803 -41.2744 -39.8149 -156.5835 79.0619 74.4963 -42.2723 -166.6269 179.7429 -60.777 59.8464 61.2882 -179.2318 -58.6084 -58.1872 61.2929 -178.0837 -0.1165 -179.9599 179.7678 -0.0756 -179.902 0.1186 -0.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.7322"
                                 y3="-0.7737"
                                 z3="0.4263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.5044"
                                 y3="1.4862"
                                 z3="-1.7249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.9318"
                                 y3="2.6125"
                                 z3="-0.4151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.1888"
                                 y3="-0.1692"
                                 z3="1.6789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.5267"
                                 y3="-0.2743"
                                 z3="-0.0734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.0071"
                                 y3="-1.6409"
                                 z3="-1.0304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.0405"
                                 y3="1.2402"
                                 z3="1.0739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.3708"
                                 y3="0.6250"
                                 z3="0.6898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.9994"
                                 y3="-1.2496"
                                 z3="-0.6584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.9001"
                                 y3="-0.4168"
                                 z3="-0.3330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.8143"
                                 y3="1.0846"
                                 z3="-0.5568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3216"
                                 y3="1.2830"
                                 z3="-0.7125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.7680"
                                 y3="0.2898"
                                 z3="0.3030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.1455"
                                 y3="-0.8429"
                                 z3="0.4236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.1803"
                                 y3="-2.3457"
                                 z3="0.6633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.7601"
                                 y3="0.1842"
                                 z3="0.2955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.7283"
                                 y3="-1.3713"
                                 z3="-0.8697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.6634"
                                 y3="-0.6765"
                                 z3="-0.3074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.0140"
                                 y3="-0.4262"
                                 z3="-0.0869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.3766"
                                 y3="1.3817"
                                 z3="1.2142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.8525"
                                 y3="-0.9554"
                                 z3="-1.2884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1939"
                                 y3="1.6737"
                                 z3="0.2850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.9990"
                                 y3="1.0596"
                                 z3="-1.7369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.6454"
                                 y3="0.7405"
                                 z3="1.2952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.0358"
                                 y3="-0.5460"
                                 z3="-0.1428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.1238"
                                 y3="-2.9013"
                                 z3="-0.2776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.1076"
                                 y3="-2.6265"
                                 z3="1.1746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.3599"
                                 y3="-2.6666"
                                 z3="1.3143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.1661"
                                 y3="0.9687"
                                 z3="-2.4752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.0395"
                                 y3="2.6458"
                                 z3="-0.4457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.0861"
                                 y3="-1.9311"
                                 z3="-1.3093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.0045"
                                 y3="-0.4439"
                                 z3="2.1315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.6986"
                                 y3="2.2143"
                                 z3="1.8305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.7357"
                                 y3="-2.0348"
                                 z3="-1.2383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.9742"
                                 y3="-1.0471"
                                 z3="-0.4833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.1487999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,17,14,18,11,12,10,19,16,13,9,8,7,6,5,4,2,3,1/CRV:2.3,3.3,5.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s1s5s12;s4s10;s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.588245 0.000000 3.579797 3.098774 0.000000 2.822997 3.846376 4.767677 0.000000 2.366797 4.698572 3.252322 5.031654 0.000000 4.105652 6.374772 5.206452 6.920649 2.230477 0.000000 4.325326 6.216085 3.596512 6.415342 2.429320 3.567903 0.000000 6.266770 8.281981 5.769621 8.653082 4.020985 3.698712 2.440554 0.000000 6.835020 8.996479 7.081959 9.542183 4.615028 3.040618 4.237341 2.393096 0.000000 1.438021 2.433921 3.613531 2.402040 3.439572 5.105428 5.397643 7.416027 7.949940 0.000000 2.364467 1.414913 2.428655 2.908542 3.639034 5.558646 5.123717 7.306908 8.155533 1.520411 0.000000 2.386519 2.414717 1.417025 4.006060 2.499969 4.441902 3.807463 5.899392 6.809701 2.350532 1.513855 0.000000 1.440804 3.609936 2.436685 3.715596 1.461552 3.634108 3.063531 5.164227 6.046234 2.334444 2.357606 1.524519 0.000000 2.414293 3.232919 4.792815 1.425316 4.732839 6.372237 6.559634 8.645979 9.217664 1.518231 2.539396 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  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="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">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   O  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">1.13231 0.85934 0.93857 0.93466 1.00824 1.15973 1.27455 0.20900 0.35838 0.38478 1.13228 0.85949 0.94474 0.90303 1.24963 1.24806 0.97169 0.45410 0.44053 0.18786 1.13228 0.85947 0.94561 0.90421 1.05819 1.06181 1.34746 0.25363 0.32810 0.50277 1.13227 0.85955 0.94039 0.90811 1.15378 1.26826 1.04785 0.36708 0.48250 0.27386 1.15914 0.83094 0.83460 0.67153 0.99501 1.04737 1.08603 0.06372 0.16780 0.27342 1.15970 0.83035 0.88176 0.74271 0.95555 1.03188 0.96200 -0.04745 0.25680 0.26889 1.15969 0.83034 0.88370 0.72692 1.02769 0.98848 0.94004 0.05456 0.18525 0.22638 1.15967 0.83042 0.88369 0.71186 1.13586 0.91604 0.90749 0.25613 0.05230 0.17603 1.15907 0.83136 0.81945 0.74472 0.97360 1.05219 1.12002 0.19569 0.30801 0.41732 1.17437 0.81389 0.74844 0.54912 0.79361 0.91109 0.88441 0.02521 0.05147 0.14558 1.17431 0.81397 0.74307 0.54236 0.86213 0.90656 0.83613 0.07125 0.10646 0.13234 1.17432 0.81396 0.74488 0.53835 0.91961 0.76314 0.92094 0.12147 0.04392 0.15822 1.17439 0.81398 0.75249 0.57897 0.75506 0.81911 0.98689 0.00208 0.08718 0.16579 1.17436 0.81408 0.74593 0.52492 0.93523 0.87307 0.77473 0.18948 0.05245 -0.01150 1.17420 0.81427 0.72702 0.67954 0.93623 0.87056 0.92991 0.22134 0.12522 0.25539 1.17417 0.81399 0.77027 0.22254 0.86547 0.90592 0.87660 -0.00019 0.11154 0.14747 1.17432 0.81414 0.77862 0.42934 0.93721 0.83828 0.83073 0.12446 0.14570 0.17939 1.17410 0.81392 0.75705 0.31648 0.94128 0.87506 0.88136 -0.04086 0.18221 0.20642 1.17439 0.81406 0.77722 0.25036 0.90895 0.84010 0.81017 0.15013 0.02701 0.10008 1.17441 0.81421 0.78233 0.46585 0.85807 0.89094 0.82949 0.20695 0.18150 0.19229 0.52303 0.26535 0.51099 0.14381 0.52118 0.24147 0.51254 0.18012 0.52183 0.25962 0.51393 0.27641 0.51546 0.27637 0.50827 0.22427 0.50038 0.17531 0.49360 0.13977 0.51403 0.20770 0.49737 0.15015 0.52035 0.22858 0.49003 0.16906 0.49156 0.18117</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5720 -3.8098 -2.5345</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8383</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.5227 -126.0146 -114.1857</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.2286 6.8881 1.9411</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3850 -13.1070 -1.2780 -9.2286 6.8881 1.9411</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.2834 -12.1810 -7.3883 -38.8879 -102.9011 7.0916 11.7028 -1.0961 9.0761 1.9451</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5554.6914 -1347.5054 -596.2851 125.5057 471.0870 -39.8402 31.4668 -31.7174 -11.2548 -1292.8754 -1125.7376 -323.3425 69.5723 37.1177 -21.8315</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="1.815042"
                                 y3="-1.089791"
                                 z3="-0.420449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.298032"
                                 y3="1.947505"
                                 z3="-1.657551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.76063"
                                 y3="2.361486"
                                 z3="0.34625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.589817"
                                 y3="-0.338724"
                                 z3="1.725975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.468585"
                                 y3="-0.642698"
                                 z3="-0.005731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.195142"
                                 y3="-2.116134"
                                 z3="-0.362443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.796715"
                                 y3="1.450755"
                                 z3="0.294997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.207013"
                                 y3="1.05093"
                                 z3="0.098958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.120864"
                                 y3="-1.083704"
                                 z3="-0.332983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.093455"
                                 y3="-0.336063"
                                 z3="-0.618654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.739799"
                                 y3="1.186113"
                                 z3="-0.542127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.197811"
                                 y3="1.229294"
                                 z3="-0.420732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.899337"
                                 y3="-0.150796"
                                 z3="0.235447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.141282"
                                 y3="-0.764443"
                                 z3="0.421356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.436195"
                                 y3="-2.271051"
                                 z3="0.397636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.643645"
                                 y3="0.108405"
                                 z3="0.066049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.859848"
                                 y3="-1.969743"
                                 z3="-0.259545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.697284"
                                 y3="-0.818705"
                                 z3="-0.154962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.023478"
                                 y3="-0.295161"
                                 z3="-0.132652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.109494"
                                 y3="1.835094"
                                 z3="0.295865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.45549"
                                 y3="-0.600658"
                                 z3="-1.628341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.171808"
                                 y3="1.645275"
                                 z3="0.359387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.748776"
                                 y3="1.208061"
                                 z3="-1.445266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.105728"
                                 y3="-0.101888"
                                 z3="1.32291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.068005"
                                 y3="-0.187864"
                                 z3="0.200088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.843342"
                                 y3="-2.577002"
                                 z3="-0.583849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.183139"
                                 y3="-2.543153"
                                 z3="1.167275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.508162"
                                 y3="-2.837711"
                                 z3="0.583375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.738854"
                                 y3="1.805893"
                                 z3="-2.464388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.259026"
                                 y3="2.291805"
                                 z3="0.406113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.123931"
                                 y3="-2.760126"
                                 z3="-0.372678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.189901"
                                 y3="-0.64093"
                                 z3="2.451739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.30282"
                                 y3="2.896375"
                                 z3="0.47407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.00362"
                                 y3="-2.080115"
                                 z3="-0.50616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.046441"
                                 y3="-0.660532"
                                 z3="-0.305378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.1487999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,17,14,18,11,12,10,19,16,13,9,8,7,6,5,4,2,3,1/CRV:2.3,3.3,5.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s1s5s12;s4s10;s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.599285 0.000000 3.689299 3.259602 0.000000 2.884625 4.093926 4.147176 0.000000 2.363649 4.860563 3.264963 4.422876 0.000000 4.139845 6.954526 5.411831 6.402064 2.297663 0.000000 4.473369 5.478655 2.715156 5.853603 2.497382 3.648790 0.000000 6.412302 7.759824 5.143558 8.085102 4.105506 3.780319 2.451087 0.000000 6.936460 9.045469 6.850012 8.981663 4.684579 3.102681 4.227033 2.361855 0.000000 1.497241 2.517110 3.694574 2.396594 3.627372 5.586014 5.285948 7.465625 8.253218 0.000000 2.459618 1.461340 2.467352 2.862157 3.731755 5.940603 4.620690 6.977640 8.184487 1.564592 0.000000 2.399819 2.540960 1.435704 3.576132 2.540365 4.765230 3.086827 5.432680 6.729288 2.466370 1.547362 0.000000 1.466434 3.706757 2.518546 3.081505 1.473548 3.714273 3.136433 5.247627 6.118517 2.361772 2.404006 1.557018 0.000000 2.495171 3.519601 4.604984 1.478980 4.631209 6.526230 6.338997 8.549477 9.298296 1.537228 2.587880 3.653508 3.304744 0.000000 2.989161 4.828604 5.913782 2.492935 5.183735 6.676552 7.260272 9.264438 9.658208 2.565146 3.963949 4.838313 4.126882 1.535383 0.000000 3.692543 5.547366 3.306876 5.508576 1.396451 2.331593 1.370311 2.731353 3.697485 4.806921 4.554769 3.093093 2.561765 5.861185 6.537295 0.000000 2.820504 5.881090 4.663955 5.138291 1.406611 1.347230 3.589574 4.522886 4.352782 4.292607 4.795491 3.807070 2.578433 5.189188 5.345161 2.244782 0.000000 4.528251 6.771522 4.724617 6.579966 2.240614 1.406597 2.482728 2.416463 2.444515 5.829290 5.807846 4.408708 3.678887 6.863022 7.300767 1.420751 2.170713 0.000000 5.899372 7.807649 5.493161 7.837006 3.574095 2.590668 2.861745 1.378148 1.366084 7.133625 6.935688 5.446909 4.938669 8.196979 8.703529 2.421973 3.581743 1.425969 0.000000 5.772271 6.699616 3.906083 7.186895 3.633843 4.108723 1.367883 1.363170 3.600061 6.635272 5.944547 4.408331 4.474163 7.703706 8.591170 2.276616 4.454904 2.723199 2.357325 0.000000 2.095071 2.553190 4.464927 3.367207 4.246528 5.985717 5.957616 8.026535 8.687067 1.104784 2.210119 3.147087 3.195309 2.167578 2.802959 5.419863 4.729708 6.330484 7.633177 7.261850 0.000000 3.151118 2.043359 2.515335 2.445106 4.315159 6.593435 4.972747 7.407298 8.757574 2.210973 1.100086 2.162935 2.899199 2.598165 4.115549 5.063261 5.450292 6.386079 7.468570 6.284490 3.012599 0.000000 2.732636 2.662809 2.130742 4.529992 2.641881 4.570495 3.093047 5.193184 6.398596 2.926624 2.186393 1.118818 2.166553 4.345589 5.394216 3.035951 3.753937 4.200952 5.172721 4.279130 3.260565 3.052706 0.000000 2.125648 4.229581 2.672296 2.527697 2.129841 4.218215 3.448403 5.572456 6.517391 2.788470 2.794190 2.195634 1.107955 3.235177 4.080859 3.030342 3.139511 4.142563 5.335239 4.751296 3.805264 2.872219 3.083209 0.000000 3.432245 3.338177 5.007397 2.129818 5.559052 7.535779 7.058220 9.357927 10.242057 2.142696 2.803433 4.167991 4.168982 1.113651 2.185835 6.719523 6.206915 7.798957 9.098203 8.424548 2.472601 2.642222 4.828202 4.119194 0.000000 3.377735 4.900202 6.474742 3.452029 5.682633 7.057030 7.815726 9.774305 10.078605 2.843436 4.311342 5.272987 4.702436 2.188309 1.105753 7.050871 5.744590 7.754779 9.166836 9.137182 2.631165 4.638033 5.642181 4.871517 2.524483 0.000000 3.997150 5.630212 6.654935 2.776749 6.076978 7.547279 8.088915 10.111068 10.514431 3.525276 4.774871 5.712790 4.994261 2.192185 1.106485 7.405974 6.235568 8.174540 9.565829 9.417865 3.817529 4.716044 6.368717 4.754922 2.548744 1.784109 0.000000 2.632402 5.288119 5.885305 2.749026 4.580354 5.826055 6.827579 8.653330 8.853041 2.806261 4.248329 4.783982 3.761188 2.173829 1.103109 5.957210 4.532482 6.567274 7.981407 8.106241 3.146247 4.501163 5.300742 3.715283 3.098663 1.792509 1.798125 0.000000 3.662799 0.991826 3.481628 4.783582 4.725278 6.644153 5.320875 7.442162 8.641054 2.849640 2.019707 2.623701 3.808091 4.111076 5.262473 5.337684 5.662809 6.463247 7.455237 6.467072 2.646513 2.861285 2.314395 4.544265 4.061950 5.212971 6.170714 5.607473 0.000000 4.052179 4.126732 1.023786 4.845133 2.970663 4.875361 1.756189 4.149785 5.964712 4.381206 3.333867 1.983678 2.708732 5.357574 6.547124 2.607690 4.354868 3.991889 4.599322 2.888928 5.128643 3.491534 2.370184 2.903934 5.879495 7.121760 7.319383 6.366715 4.178896 0.000000 2.559672 5.960077 5.246925 4.905044 2.176451 2.169043 4.579904 5.605190 5.270797 4.035860 4.878777 4.202950 2.868013 4.775488 4.650520 3.275742 1.085854 3.230892 4.619538 5.520560 4.364888 5.550259 4.202210 3.384274 5.822439 4.975131 5.530238 3.756615 5.780944 5.113392 0.000000 3.753784 4.937782 5.020706 0.989022 5.266940 7.131944 6.698229 8.882913 9.728364 3.274515 3.795275 4.549882 3.997499 2.034717 2.633873 6.346912 5.883602 7.366126 8.617322 8.003728 4.145845 3.262083 5.517858 3.328205 2.458915 3.659256 2.500964 2.963343 5.679857 5.707756 5.574718 0.000000 6.548450 7.001101 4.100496 7.716318 4.559401 5.201149 2.095288 2.089005 4.449455 7.249485 6.361674 4.882162 5.196182 8.295723 9.305938 3.269880 5.494124 3.816304 3.327667 1.093366 7.894563 6.595393 4.790583 5.398648 8.925150 9.871018 10.103490 8.903997 6.806284 3.103998 6.543571 8.518484 0.000000 6.890736 9.298648 7.326733 9.047764 4.783633 2.812384 4.836645 3.286974 1.018122 8.283538 8.404171 7.029740 6.254371 9.285500 9.484905 4.050491 4.152571 2.652109 2.070325 4.422649 8.660522 9.025815 6.692091 6.677051 10.272148 9.859797 10.333676 8.614608 8.881532 6.515911 4.928651 9.764285 5.349676 0.000000 7.874034 9.795377 7.476191 9.853295 5.585927 4.117589 4.783111 2.544816 1.018101 9.151017 8.981323 7.487586 6.985424 10.214139 10.628907 4.484844 5.349474 3.356262 2.062936 3.900679 9.593775 9.525480 7.139044 7.356420 11.135969 11.060641 11.481134 9.839737 9.376885 6.535800 6.284023 10.601169 4.559231 1.772852 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7251308 0.1920615 0.1653996</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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11325 NPrTT= 58435 LenC2= 9931 LenP2D= 32112.</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= 230 RedAO= T EigKep= 1.48D-03 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35.</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">-1001.21742579724</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22259770842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005171911180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.49603481389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273437105461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.50441076502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008375951135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.53677786139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032367096366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.54028526137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003507399980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.54052475804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239496676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.54055162066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026862613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.54055459258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002971924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.54058893135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034338775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.54058913696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.54058915764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.54058931626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.54058932113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.54058932138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.54058932140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.54058932141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1001.54058932</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.986919126260e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.610978426152e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.976469826275e+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=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   983040000 MDV=   629997026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   629997026 LenY=   629943685</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=  26565 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">6.18455421e-01 -1.49888340e+00 -9.97138083e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012816554 -0.019092045 0.010033091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029653841 0.018772894 -0.006428748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010088170 0.020797265 0.004995291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014051540 0.023576153 0.016635939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030832646 0.006062124 0.005008476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019077993 -0.029399681 -0.021257797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004377770 0.014214586 0.007155485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012551475 0.002291853 0.002102610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018356600 0.020875074 0.014249485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019833855 -0.001726300 0.008054415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009464319 0.003844638 -0.005021335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004764199 0.003543158 0.009241579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014236025 -0.005690819 0.011836596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003409481 -0.018189789 -0.008256362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000705655 -0.006974409 -0.000450967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010209651 0.011783424 0.010899447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020470773 -0.014020756 -0.014554159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007835067 -0.007990885 -0.005208279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042980512 -0.026927780 -0.018045101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007166759 0.014585601 0.010931851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005117780 -0.002718360 -0.011072155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002865523 -0.000394817 0.002322333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001106036 -0.012056284 -0.009337429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002939107 0.009389770 0.002266047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004447808 0.001934453 -0.014260803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000376527 -0.005522212 -0.005669492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007773232 -0.002871530 0.001019492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006487888 0.001231854 0.000890592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004129880 -0.006697044 -0.016016049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018433321 0.007711584 0.003279658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002894329 -0.002405832 0.000825853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010549768 -0.001502946 0.010771205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002727926 0.005117014 0.003879208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004264782 -0.003866268 -0.002753158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005459586 0.002316310 0.001933179</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042980512</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012259302</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">-1001.58013473891</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58015955076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024811851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58015923518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000315583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58015991793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000682744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58015993086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58015994964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58015995021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58015995031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58015995032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1001.58015995</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.972019546596e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.596494923240e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.970585786248e+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=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   983040000 MDV=   629997026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   629997026 LenY=   629943685</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=  26565 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="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-18.786454 -18.771149 -18.765217 -18.733094 -14.078677 -14.035737 -14.023726 -14.013288 -14.008467 -10.007261 -10.001075 -9.990211 -9.977462 -9.976339 -9.966472 -9.963934 -9.960165 -9.955827 -9.947986 -9.899008 -0.982848 -0.958204 -0.936371 -0.933670 -0.915467 -0.910981 -0.874309 -0.833146 -0.805396 -0.724637 -0.712357 -0.700244 -0.667808 -0.621816 -0.609382 -0.603578 -0.559675 -0.554014 -0.539196 -0.521424 -0.505807 -0.483255 -0.479516 -0.469753 -0.468708 -0.441664 -0.434924 -0.430625 -0.417072 -0.408628 -0.404841 -0.401145 -0.392755 -0.389500 -0.372195 -0.359922 -0.357972 -0.341756 -0.334304 -0.330701 -0.317152 -0.299016 -0.291711 -0.282177 -0.265618 -0.261204 -0.250483 -0.242322 -0.238869 -0.231522 -0.221458 -0.214175 -0.209091 -0.202251 -0.073579 -0.049490 -0.019651 0.012819 0.039319 0.042643 0.053052 0.067731 0.071656 0.087793 0.091732 0.095876 0.103117 0.111923 0.118690 0.124669 0.127023 0.127753 0.139339 0.146606 0.149945 0.157586 0.163244 0.170452 0.178223 0.183248 0.184575 0.190916 0.202611 0.211112 0.213070 0.223989 0.232391 0.235382 0.242633 0.244322 0.252610 0.258124 0.263013 0.270705 0.278193 0.287414 0.292004 0.299825 0.311944 0.319041 0.326365 0.330386 0.338636 0.338985 0.354954 0.360981 0.371379 0.374718 0.379754 0.384544 0.398880 0.400983 0.406923 0.411258 0.419736 0.425804 0.435993 0.443219 0.463158 0.471389 0.479208 0.497794 0.505263 0.515590 0.522764 0.536626 0.547501 0.572880 0.574633 0.591014 0.600168 0.613685 0.626046 0.629810 0.642807 0.651484 0.673007 0.691855 0.720126 0.732427 0.750787 0.752502 0.770008 0.791071 0.810268 0.817139 0.824739 0.834233 0.846729 0.860256 0.870357 0.882050 0.892227 0.907111 0.933880 0.936169 0.943853 0.966163 0.974803 0.985268 1.003364 1.018282 1.032992 1.040333 1.055248 1.066932 1.087545 1.095225 1.105232 1.119361 1.131240 1.144210 1.167011 1.191588 1.215859 1.227314 1.241564 1.249338 1.270841 1.344771 1.370863 1.374555 1.449763 1.465439 1.491859 1.546440 1.679826 1.723471 1.815555 1.841169 22.334965 22.434630 22.454319 22.488190 22.502332 22.556789 22.569987 22.602258 22.627671 22.655755 22.699992 31.438766 31.475357 31.510962 31.534875 31.552934 41.485211 41.508946 41.555352 41.599849</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">29.116960 29.118731 29.118126 29.117050 22.044044 22.045776 22.045868 22.047243 22.046251 15.956535 15.958640 15.953053 15.955428 15.956277 15.960349 15.957547 15.958105 15.958025 15.951004 15.956002 2.043826 2.039876 2.528584 2.534988 1.940426 2.472771 1.972992 2.097915 2.138613 1.724554 1.838665 1.874921 1.646755 1.727379 1.673061 1.668958 1.646061 1.649605 1.538132 1.541841 1.440718 1.511752 1.596332 1.709068 1.467123 1.568128 1.500318 1.444181 1.513486 1.556886 1.419188 1.517743 1.485565 1.488011 1.400506 1.402458 1.536003 1.296980 1.381735 1.595152 1.852989 2.026901 2.100953 2.083481 1.793993 2.029299 1.681363 2.032280 2.156561 2.183128 2.148201 2.110755 1.789704 2.259100 1.780259 1.895473 1.958262 1.895960 1.597218 1.767522 1.506248 1.758041 1.864916 2.216087 1.628287 1.407269 1.587452 1.437033 1.916145 1.558418 1.558986 1.882933 1.357360 1.946692 1.600268 1.563358 1.520668 1.475878 1.841008 1.568254 1.725954 2.098139 1.952230 1.826042 1.847714 2.066810 1.740932 1.551520 1.891984 1.550293 1.780581 1.559499 1.466467 1.543911 1.558170 1.505321 1.839695 1.840476 1.988528 1.489011 1.852550 2.196473 2.000754 1.959106 1.973238 2.002030 1.796540 2.181177 1.973311 2.496216 1.941714 1.840070 2.209014 2.210719 1.997866 2.169290 2.406153 2.600450 2.630051 1.895712 2.153112 2.066827 2.084486 1.848805 2.488052 2.358431 2.837611 2.430837 2.624919 1.987445 2.448483 2.535907 2.171054 2.308778 2.458720 2.368989 2.049175 2.112690 2.346051 2.405603 2.418192 2.662435 2.566144 2.756365 2.647742 2.696303 2.819246 2.736454 2.640555 2.642817 3.097163 3.033997 2.929217 2.582684 2.807582 2.700798 2.879195 2.910377 2.874220 2.880782 2.932726 2.730275 2.884755 2.698689 2.848664 2.824736 2.803126 2.733849 2.791657 2.650008 2.867881 2.765133 2.825174 2.822567 2.939251 3.005473 3.141755 2.971068 2.907527 3.361253 3.470014 3.842292 3.886702 4.084849 3.703983 4.007666 4.696590 4.590697 5.247396 5.285895 57.407845 57.413280 57.403074 57.404249 57.406654 57.402001 57.402840 57.402073 57.377312 57.376547 57.395266 80.071430 80.072877 80.071164 80.069946 80.069215 105.851099 105.849579 105.843039 105.842420</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.972019546596D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5890.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 11:00:47 2018</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.259566 -0.391411 -0.393536 -0.433651 -0.129557 -0.042196 -0.023058 -0.029503 -0.621432 -0.097166 -0.188568 -0.198804 -0.135941 -0.072734 -0.733685 0.112223 -0.252186 -0.107019 0.147534 -0.396031 0.211627 0.345195 0.237353 0.307338 0.218547 0.209661 0.208171 0.267461 0.324313 0.366628 0.278270 0.352472 0.251073 0.340905 0.327273</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="69">-14.03574 -14.02373 -14.01329 -14.00847 -10.00726 -10.00108 -9.99021 -9.97746 -9.97634 -9.96647 -9.96393 -9.96016 -9.95583 -9.94799 -9.89901 -0.98285 -0.95820 -0.93637 -0.93367 -0.91547 -0.91098 -0.87431 -0.83315 -0.80540 -0.72464 -0.71236 -0.70024 -0.66781 -0.62182 -0.60938 -0.60358 -0.55967 -0.55401 -0.53920 -0.52142 -0.50581 -0.48326 -0.47952 -0.46975 -0.46871 -0.44166 -0.43492 -0.43062 -0.41707 -0.40863 -0.40484 -0.40115 -0.39276 -0.38950 -0.37219 -0.35992 -0.35797 -0.34176 -0.33430 -0.33070 -0.31715 -0.29902 -0.29171 -0.28218 -0.26562 -0.26120 -0.25048 -0.24232 -0.23887 -0.23152 -0.22146 -0.21418 -0.20909 -0.20225</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.291045 -0.425248 -0.429419 -0.468780 -0.200668 -0.085928 -0.178283 -0.062496 -0.605874 -0.093211 -0.152460 -0.150700 -0.031637 -0.054922 -0.714691 0.220603 -0.203261 -0.099112 0.169688 -0.334513 0.237503 0.292568 0.189129 0.284385 0.213831 0.217028 0.208385 0.253487 0.329251 0.387870 0.290551 0.351136 0.252138 0.348197 0.336498</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.13027256e-01 -1.67100253e+00 -1.83304975e-01</array>
                  </module>
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               <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">0.2873 -4.2473 -0.4659</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2824</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.6853 -128.1313 -111.3414</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4289 6.1404 -2.7930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.7007 -17.7453 -0.9554 -8.4289 6.1404 -2.7930</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-67.1786 -3.2858 14.3999 -35.5546 -98.5902 29.7194 23.7487 7.4051 9.8332 -6.4834</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5242.1016 -1590.0046 -355.1253 210.7430 273.4151 -44.0665 53.5134 -22.3127 -4.4720 -1336.2347 -1072.9827 -327.5061 47.0802 4.8016 -0.2808</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">-1001.58016</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.606E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.505E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.9035189,-13.1932012,-0.7103177,-6.2666454,4.5652089,-2.0765073</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N5O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1130273 -1.6710025 -0.183305</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.81504215"
                        y3="-1.08979129"
                        z3="-0.42044917">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000111279 -0.000091962 -0.000043215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000116310 -0.000046910 0.000075894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000200390 -0.000006895 0.000002504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018354 -0.000031549 0.000040424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000105406 0.000011908 0.000088799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000088371 0.000015015 0.000018796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000038210 0.000027578 0.000013192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024003 -0.000013586 0.000009511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009165 -0.000013689 0.000004105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000024545 0.000027906 -0.000024476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000663 0.000053140 -0.000053350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000139536 -0.000008124 -0.000058439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000281428 0.000096186 0.000057906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016599 0.000000551 -0.000059139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018237 0.000006610 0.000007791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000068618 -0.000060358 -0.000028071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000094220 -0.000017805 -0.000060839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007426 0.000068728 0.000029917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000053921 0.000021819 -0.000009858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000054398 0.000005359 -0.000032740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000016865 -0.000013409 0.000002023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007038 -0.000017711 0.000012742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008330 -0.000007060 0.000014475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000030842 -0.000043124 -0.000029132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000012449 -0.000017351 0.000026545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002549 -0.000012513 -0.000007676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000015753 -0.000010381 -0.000013043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004628 -0.000001251 -0.000004283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000045676 -0.000014215 0.000015226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000157040 0.000043864 0.000001564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000456 0.000004903 0.000006029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000017169 0.000022888 -0.000019632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002381 -0.000000243 0.000015343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000011593 0.000013129 0.000000291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003346 0.000008549 0.000000816</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.29803236"
                        y3="1.94750479"
                        z3="-1.65755143"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.76063041"
                        y3="2.36148609"
                        z3="0.34624967"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.589817"
                        y3="-0.3387235"
                        z3="1.7259746"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.46858492"
                        y3="-0.642698"
                        z3="-0.00573062"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.19514179"
                        y3="-2.11613355"
                        z3="-0.36244277"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.79671542"
                        y3="1.45075548"
                        z3="0.2949968"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.20701297"
                        y3="1.05093046"
                        z3="0.0989579"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.12086376"
                        y3="-1.08370378"
                        z3="-0.3329835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.09345514"
                        y3="-0.33606276"
                        z3="-0.61865369"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.73979916"
                        y3="1.18611299"
                        z3="-0.54212677"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.19781127"
                        y3="1.22929402"
                        z3="-0.42073158"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.89933701"
                        y3="-0.15079551"
                        z3="0.23544659"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.14128208"
                        y3="-0.76444313"
                        z3="0.42135606"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.4361953"
                        y3="-2.27105059"
                        z3="0.3976364"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.64364544"
                        y3="0.10840521"
                        z3="0.06604925"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.85984814"
                        y3="-1.96974254"
                        z3="-0.25954458"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.69728433"
                        y3="-0.81870522"
                        z3="-0.15496158"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.02347836"
                        y3="-0.29516132"
                        z3="-0.13265242"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.10949375"
                        y3="1.83509408"
                        z3="0.29586453"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.45549033"
                        y3="-0.60065796"
                        z3="-1.62834074"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1718081"
                        y3="1.64527518"
                        z3="0.35938723"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.74877588"
                        y3="1.20806056"
                        z3="-1.44526619"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.10572768"
                        y3="-0.1018878"
                        z3="1.32290957"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.0680047"
                        y3="-0.18786383"
                        z3="0.20008822"/>
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                        id="a26"
                        x3="4.84334192"
                        y3="-2.5770024"
                        z3="-0.58384928"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.18313943"
                        y3="-2.54315346"
                        z3="1.16727548"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.5081618"
                        y3="-2.83771122"
                        z3="0.5833749"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.73885382"
                        y3="1.80589271"
                        z3="-2.46438776"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.25902628"
                        y3="2.2918051"
                        z3="0.40611276"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.12393104"
                        y3="-2.76012638"
                        z3="-0.37267846"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.18990147"
                        y3="-0.6409302"
                        z3="2.45173867"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.30281971"
                        y3="2.89637502"
                        z3="0.47407017"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.00362031"
                        y3="-2.08011521"
                        z3="-0.50616013"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.0464408"
                        y3="-0.66053202"
                        z3="-0.30537813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.1487999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N5O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,17,14,18,11,12,10,19,16,13,9,8,7,6,5,4,2,3,1/CRV:2.3,3.3,5.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s1s5s12;s4s10;s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s2;s3;s17;s4;s20;s9;s9;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227045</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15N5O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.81504"
                        y3="-1.08979"
                        z3="-0.42045"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.29803"
                        y3="1.94751"
                        z3="-1.65755"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.76063"
                        y3="2.36149"
                        z3="0.34625"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.58982"
                        y3="-0.33872"
                        z3="1.72598"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.46859"
                        y3="-0.6427"
                        z3="-0.00573"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.19514"
                        y3="-2.11613"
                        z3="-0.36244"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.79672"
                        y3="1.45076"
                        z3="0.2950"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.20701"
                        y3="1.05093"
                        z3="0.09896"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.12086"
                        y3="-1.0837"
                        z3="-0.33298"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.09346"
                        y3="-0.33606"
                        z3="-0.61865"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7398"
                        y3="1.18611"
                        z3="-0.54213"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.19781"
                        y3="1.22929"
                        z3="-0.42073"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.89934"
                        y3="-0.1508"
                        z3="0.23545"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.14128"
                        y3="-0.76444"
                        z3="0.42136"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.4362"
                        y3="-2.27105"
                        z3="0.39764"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.64365"
                        y3="0.10841"
                        z3="0.06605"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.85985"
                        y3="-1.96974"
                        z3="-0.25955"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.69728"
                        y3="-0.81871"
                        z3="-0.15496"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.02348"
                        y3="-0.29516"
                        z3="-0.13265"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.10949"
                        y3="1.83509"
                        z3="0.29587"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.45549"
                        y3="-0.60066"
                        z3="-1.62834"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.17181"
                        y3="1.64528"
                        z3="0.35939"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.74878"
                        y3="1.20806"
                        z3="-1.44527"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.10573"
                        y3="-0.10189"
                        z3="1.32291"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.06801"
                        y3="-0.18786"
                        z3="0.20009"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.84334"
                        y3="-2.5770"
                        z3="-0.58385"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.18314"
                        y3="-2.54315"
                        z3="1.16728"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.50816"
                        y3="-2.83771"
                        z3="0.58338"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.73885"
                        y3="1.80589"
                        z3="-2.46439"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.25903"
                        y3="2.29181"
                        z3="0.40611"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.12393"
                        y3="-2.76013"
                        z3="-0.37268"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.1899"
                        y3="-0.64093"
                        z3="2.45174"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.30282"
                        y3="2.89638"
                        z3="0.47407"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.00362"
                        y3="-2.08012"
                        z3="-0.50616"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.04644"
                        y3="-0.66053"
                        z3="-0.30538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C11H15N5O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.1487999999998</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/C11H15N5O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,17,14,18,11,12,10,19,16,13,9,8,7,6,5,4,2,3,1/CRV:2.3,3.3,5.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s1s5s12;s4s10;s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s2;s3;s17;s4;s20;s9;s9;/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-28685.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=000227045-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">000227045</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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="35">0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000250 0.000058 0.034152 0.008450</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">-2.609509e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1627.1270208168</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.815042"
                                 y3="-1.089791"
                                 z3="-0.420449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.298032"
                                 y3="1.947505"
                                 z3="-1.657551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.76063"
                                 y3="2.361486"
                                 z3="0.34625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.589817"
                                 y3="-0.338724"
                                 z3="1.725975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.468585"
                                 y3="-0.642698"
                                 z3="-0.005731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.195142"
                                 y3="-2.116134"
                                 z3="-0.362443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.796715"
                                 y3="1.450755"
                                 z3="0.294997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.207013"
                                 y3="1.05093"
                                 z3="0.098958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.120864"
                                 y3="-1.083704"
                                 z3="-0.332983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.093455"
                                 y3="-0.336063"
                                 z3="-0.618654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.739799"
                                 y3="1.186113"
                                 z3="-0.542127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.197811"
                                 y3="1.229294"
                                 z3="-0.420732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.899337"
                                 y3="-0.150796"
                                 z3="0.235447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.141282"
                                 y3="-0.764443"
                                 z3="0.421356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.436195"
                                 y3="-2.271051"
                                 z3="0.397636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.643645"
                                 y3="0.108405"
                                 z3="0.066049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.859848"
                                 y3="-1.969743"
                                 z3="-0.259545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.697284"
                                 y3="-0.818705"
                                 z3="-0.154962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.023478"
                                 y3="-0.295161"
                                 z3="-0.132652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.109494"
                                 y3="1.835094"
                                 z3="0.295865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.45549"
                                 y3="-0.600658"
                                 z3="-1.628341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.171808"
                                 y3="1.645275"
                                 z3="0.359387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.748776"
                                 y3="1.208061"
                                 z3="-1.445266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.105728"
                                 y3="-0.101888"
                                 z3="1.32291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.068005"
                                 y3="-0.187864"
                                 z3="0.200088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.843342"
                                 y3="-2.577002"
                                 z3="-0.583849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.183139"
                                 y3="-2.543153"
                                 z3="1.167275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.508162"
                                 y3="-2.837711"
                                 z3="0.583375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.738854"
                                 y3="1.805893"
                                 z3="-2.464388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.259026"
                                 y3="2.291805"
                                 z3="0.406113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.123931"
                                 y3="-2.760126"
                                 z3="-0.372678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.189901"
                                 y3="-0.64093"
                                 z3="2.451739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.30282"
                                 y3="2.896375"
                                 z3="0.47407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.00362"
                                 y3="-2.080115"
                                 z3="-0.50616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.046441"
                                 y3="-0.660532"
                                 z3="-0.305378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.1487999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,17,14,18,11,12,10,19,16,13,9,8,7,6,5,4,2,3,1/CRV:2.3,3.3,5.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s1s5s12;s4s10;s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.599284 0.000000 3.689299 3.259602 0.000000 2.884625 4.093926 4.147177 0.000000 2.363649 4.860562 3.264963 4.422876 0.000000 4.139845 6.954526 5.411831 6.402064 2.297663 0.000000 4.473368 5.478654 2.715156 5.853602 2.497381 3.648790 0.000000 6.412302 7.759824 5.143558 8.085102 4.105506 3.780319 2.451087 0.000000 6.936460 9.045469 6.850012 8.981663 4.684579 3.102681 4.227033 2.361855 0.000000 1.497241 2.517110 3.694575 2.396595 3.627372 5.586014 5.285947 7.465625 8.253218 0.000000 2.459618 1.461339 2.467352 2.862157 3.731755 5.940603 4.620689 6.977640 8.184487 1.564592 0.000000 2.399819 2.540960 1.435704 3.576133 2.540365 4.765230 3.086827 5.432680 6.729288 2.466370 1.547362 0.000000 1.466433 3.706757 2.518547 3.081505 1.473548 3.714273 3.136432 5.247627 6.118517 2.361772 2.404007 1.557018 0.000000 2.495171 3.519600 4.604984 1.478980 4.631209 6.526230 6.338997 8.549477 9.298296 1.537229 2.587880 3.653508 3.304744 0.000000 2.989161 4.828605 5.913782 2.492936 5.183735 6.676552 7.260271 9.264438 9.658208 2.565146 3.963950 4.838313 4.126882 1.535384 0.000000 3.692542 5.547365 3.306875 5.508575 1.396451 2.331593 1.370311 2.731353 3.697486 4.806921 4.554768 3.093092 2.561765 5.861185 6.537294 0.000000 2.820504 5.881090 4.663956 5.138291 1.406612 1.347230 3.589574 4.522887 4.352783 4.292607 4.795491 3.807070 2.578433 5.189188 5.345161 2.244782 0.000000 4.528251 6.771522 4.724616 6.579965 2.240613 1.406598 2.482728 2.416463 2.444515 5.829289 5.807845 4.408707 3.678886 6.863022 7.300767 1.420751 2.170714 0.000000 5.899371 7.807649 5.493160 7.837005 3.574095 2.590668 2.861744 1.378147 1.366085 7.133625 6.935687 5.446908 4.938668 8.196978 8.703529 2.421973 3.581743 1.425969 0.000000 5.772271 6.699616 3.906083 7.186896 3.633843 4.108724 1.367884 1.363170 3.600061 6.635273 5.944547 4.408331 4.474163 7.703706 8.591170 2.276617 4.454904 2.723199 2.357325 0.000000 2.095071 2.553190 4.464927 3.367208 4.246527 5.985717 5.957615 8.026535 8.687067 1.104784 2.210119 3.147087 3.195309 2.167578 2.802959 5.419862 4.729708 6.330483 7.633176 7.261850 0.000000 3.151118 2.043359 2.515335 2.445107 4.315158 6.593435 4.972746 7.407298 8.757575 2.210973 1.100086 2.162936 2.899199 2.598165 4.115549 5.063260 5.450292 6.386078 7.468570 6.284491 3.012599 0.000000 2.732636 2.662808 2.130741 4.529992 2.641881 4.570496 3.093047 5.193184 6.398596 2.926624 2.186393 1.118818 2.166554 4.345589 5.394216 3.035950 3.753937 4.200952 5.172721 4.279130 3.260565 3.052706 0.000000 2.125648 4.229581 2.672297 2.527697 2.129841 4.218216 3.448403 5.572456 6.517392 2.788470 2.794190 2.195635 1.107955 3.235176 4.080859 3.030342 3.139512 4.142564 5.335238 4.751296 3.805264 2.872219 3.083209 0.000000 3.432245 3.338177 5.007397 2.129819 5.559052 7.535779 7.058219 9.357927 10.242058 2.142697 2.803433 4.167992 4.168983 1.113651 2.185836 6.719523 6.206915 7.798957 9.098203 8.424549 2.472601 2.642222 4.828202 4.119194 0.000000 3.377735 4.900202 6.474742 3.452028 5.682633 7.057030 7.815725 9.774305 10.078605 2.843435 4.311342 5.272987 4.702435 2.188309 1.105752 7.050871 5.744590 7.754779 9.166836 9.137182 2.631166 4.638032 5.642181 4.871517 2.524482 0.000000 3.997150 5.630211 6.654934 2.776748 6.076978 7.547279 8.088914 10.111068 10.514430 3.525276 4.774871 5.712789 4.994260 2.192184 1.106485 7.405973 6.235568 8.174540 9.565828 9.417864 3.817529 4.716043 6.368717 4.754921 2.548743 1.784108 0.000000 2.632402 5.288118 5.885305 2.749025 4.580354 5.826055 6.827578 8.653330 8.853041 2.806261 4.248329 4.783982 3.761188 2.173829 1.103108 5.957209 4.532482 6.567274 7.981407 8.106241 3.146247 4.501163 5.300742 3.715283 3.098662 1.792508 1.798124 0.000000 3.662800 0.991827 3.481629 4.783583 4.725279 6.644154 5.320875 7.442162 8.641055 2.849641 2.019707 2.623702 3.808092 4.111076 5.262473 5.337684 5.662810 6.463247 7.455237 6.467072 2.646513 2.861285 2.314395 4.544266 4.061951 5.212971 6.170714 5.607473 0.000000 4.052179 4.126732 1.023786 4.845133 2.970663 4.875361 1.756189 4.149785 5.964712 4.381206 3.333866 1.983677 2.708732 5.357574 6.547124 2.607690 4.354868 3.991889 4.599322 2.888928 5.128643 3.491534 2.370184 2.903935 5.879495 7.121760 7.319382 6.366715 4.178896 0.000000 2.559671 5.960077 5.246924 4.905044 2.176451 2.169043 4.579903 5.605189 5.270797 4.035859 4.878777 4.202949 2.868013 4.775488 4.650519 3.275741 1.085854 3.230892 4.619538 5.520560 4.364888 5.550259 4.202210 3.384274 5.822439 4.975131 5.530237 3.756615 5.780944 5.113392 0.000000 3.753784 4.937782 5.020706 0.989021 5.266940 7.131944 6.698228 8.882912 9.728364 3.274515 3.795275 4.549882 3.997498 2.034717 2.633874 6.346911 5.883602 7.366126 8.617321 8.003728 4.145845 3.262083 5.517858 3.328204 2.458916 3.659256 2.500964 2.963343 5.679858 5.707755 5.574717 0.000000 6.548450 7.001101 4.100496 7.716319 4.559401 5.201149 2.095289 2.089005 4.449455 7.249485 6.361674 4.882162 5.196183 8.295723 9.305938 3.269881 5.494125 3.816304 3.327666 1.093366 7.894563 6.595393 4.790583 5.398649 8.925150 9.871018 10.103489 8.903997 6.806285 3.103998 6.543571 8.518484 0.000000 6.890736 9.298648 7.326732 9.047764 4.783632 2.812383 4.836645 3.286973 1.018121 8.283538 8.404170 7.029739 6.254371 9.285500 9.484904 4.050491 4.152571 2.652109 2.070325 4.422648 8.660521 9.025814 6.692091 6.677051 10.272148 9.859797 10.333675 8.614608 8.881532 6.515911 4.928651 9.764284 5.349675 0.000000 7.874035 9.795377 7.476191 9.853295 5.585927 4.117589 4.783111 2.544815 1.018101 9.151017 8.981323 7.487585 6.985424 10.214139 10.628907 4.484845 5.349475 3.356262 2.062937 3.900679 9.593774 9.525480 7.139045 7.356421 11.135970 11.060641 11.481134 9.839737 9.376886 6.535800 6.284023 10.601169 4.559231 1.772852 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15N5O4</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="1.672939"
                                 y3="-0.980573"
                                 z3="-0.488354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.064108"
                                 y3="2.18503"
                                 z3="-1.48758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.553841"
                                 y3="2.367441"
                                 z3="0.583723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.46789"
                                 y3="-0.369919"
                                 z3="1.685655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.612581"
                                 y3="-0.625386"
                                 z3="-0.001449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.311135"
                                 y3="-2.104987"
                                 z3="-0.454166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.982573"
                                 y3="1.402574"
                                 z3="0.495959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.386221"
                                 y3="0.96239"
                                 z3="0.304798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.258662"
                                 y3="-1.14986"
                                 z3="-0.291529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.930114"
                                 y3="-0.182103"
                                 z3="-0.64226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.543245"
                                 y3="1.31923"
                                 z3="-0.431832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.003067"
                                 y3="1.314687"
                                 z3="-0.282967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.747826"
                                 y3="-0.122522"
                                 z3="0.258869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.005709"
                                 y3="-0.670927"
                                 z3="0.341213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.334441"
                                 y3="-2.162615"
                                 z3="0.185636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.80301"
                                 y3="0.088337"
                                 z3="0.152025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.977913"
                                 y3="-1.935469"
                                 z3="-0.360296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.838981"
                                 y3="-0.842148"
                                 z3="-0.129921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.176167"
                                 y3="-0.354611"
                                 z3="-0.042583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.303555"
                                 y3="1.753568"
                                 z3="0.549961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.280135"
                                 y3="-0.351997"
                                 z3="-1.676266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.980581"
                                 y3="1.711275"
                                 z3="0.498344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.536543"
                                 y3="1.368825"
                                 z3="-1.298436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.972291"
                                 y3="-0.160261"
                                 z3="1.343192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.914973"
                                 y3="-0.055505"
                                 z3="0.154896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.730998"
                                 y3="-2.374986"
                                 z3="-0.824477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.100922"
                                 y3="-2.48031"
                                 z3="0.917679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.423012"
                                 y3="-2.7652"
                                 z3="0.337414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.494091"
                                 y3="2.098274"
                                 z3="-2.294596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.462739"
                                 y3="2.268296"
                                 z3="0.653526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.226282"
                                 y3="-2.69548"
                                 z3="-0.551378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.087481"
                                 y3="-0.717469"
                                 z3="2.373753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.517847"
                                 y3="2.791107"
                                 z3="0.820224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.12181"
                                 y3="-2.125043"
                                 z3="-0.550103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.193015"
                                 y3="-0.753052"
                                 z3="-0.213701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.1487999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,17,14,18,11,12,10,19,16,13,9,8,7,6,5,4,2,3,1/CRV:2.3,3.3,5.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s1s5s12;s4s10;s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7251308 0.1920615 0.1653996</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= 11325 NPrTT= 58435 LenC2= 9931 LenP2D= 32112.</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= 230 RedAO= T EigKep= 1.48D-03 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35.</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">-1001.28193391871</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.26089126143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021042657285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.52505959534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264168333912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.51269277388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012366821461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.57212142958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059428655694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.57971006285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007588633275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58000880808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000298745231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58007387585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065067771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58008158132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007705469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58018532564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103744317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58018542680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58018558128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58018570642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58018571687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58018571769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58018571777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.58018571781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1001.58018572</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.972018396874e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.596494727201e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.970585680979e+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=359206435.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180460 IEndB=      180460 NGot=   939524096 MDV=   586480742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480742 LenY=   586427401</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=  26565 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523512 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=359036419.</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= 26565 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.10D+02 1.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.84D+02 2.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 6.64D-01 7.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.51D-04 1.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 8.30D-08 2.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 8.14D-12 2.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.45D-15 2.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 519 with 108 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 166.82 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">232.305 -3.243 162.119 -0.300 11.849 106.045</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">396.453 6.930 318.635 3.710 43.472 182.546</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">PT2854.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 11:13:00 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.78646 -18.77115 -18.76522 -18.73309 -14.07868 -14.03574 -14.02372 -14.01329 -14.00847 -10.00726 -10.00107 -9.99021 -9.97746 -9.97634 -9.96647 -9.96394 -9.96017 -9.95583 -9.94799 -9.89901 -0.98285 -0.95820 -0.93637 -0.93367 -0.91547 -0.91098 -0.87431 -0.83315 -0.80540 -0.72464 -0.71236 -0.70024 -0.66781 -0.62182 -0.60938 -0.60358 -0.55967 -0.55401 -0.53920 -0.52143 -0.50581 -0.48326 -0.47952 -0.46975 -0.46871 -0.44166 -0.43492 -0.43063 -0.41707 -0.40863 -0.40484 -0.40115 -0.39276 -0.38950 -0.37220 -0.35992 -0.35797 -0.34176 -0.33430 -0.33070 -0.31715 -0.29902 -0.29171 -0.28218 -0.26562 -0.26120 -0.25048 -0.24232 -0.23887 -0.23152 -0.22146 -0.21418 -0.20909 -0.20225</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.07358 -0.04949 -0.01966 0.01282 0.03932 0.04263 0.05305 0.06773 0.07165 0.08779 0.09173 0.09587 0.10312 0.11192 0.11867 0.12467 0.12702 0.12774 0.13935 0.14660 0.14995 0.15759 0.16325 0.17046 0.17821 0.18325 0.18457 0.19091 0.20261 0.21111 0.21306 0.22397 0.23237 0.23538 0.24263 0.24431 0.25259 0.25810 0.26301 0.27069 0.27820 0.28741 0.29201 0.29982 0.31193 0.31906 0.32634 0.33037 0.33860 0.33898 0.35494 0.36097 0.37138 0.37472 0.37974 0.38451 0.39885 0.40098 0.40691 0.41125 0.41971 0.42579 0.43600 0.44321 0.46314 0.47140 0.47921 0.49780 0.50528 0.51560 0.52277 0.53663 0.54750 0.57286 0.57463 0.59102 0.60016 0.61370 0.62605 0.62980 0.64280 0.65149 0.67302 0.69183 0.72012 0.73243 0.75080 0.75249 0.77001 0.79108 0.81027 0.81715 0.82473 0.83423 0.84674 0.86025 0.87036 0.88205 0.89222 0.90710 0.93387 0.93617 0.94384 0.96615 0.97481 0.98525 1.00336 1.01827 1.03299 1.04033 1.05525 1.06692 1.08754 1.09522 1.10521 1.11935 1.13121 1.14418 1.16702 1.19158 1.21585 1.22728 1.24157 1.24932 1.27084 1.34476 1.37085 1.37456 1.44971 1.46541 1.49186 1.54646 1.67982 1.72346 1.81554 1.84117 22.33496 22.43463 22.45432 22.48819 22.50233 22.55679 22.56998 22.60226 22.62767 22.65575 22.69999 31.43876 31.47536 31.51096 31.53487 31.55294 41.48522 41.50894 41.55535 41.59985</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.291036 -0.425218 -0.429389 -0.468776 -0.200679 -0.085905 -0.178193 -0.062463 -0.605854 -0.093383 -0.152399 -0.151023 -0.031253 -0.055021 -0.714612 0.220475 -0.203331 -0.099102 0.169633 -0.334575 0.237582 0.292557 0.189252 0.284319 0.213854 0.217013 0.208377 0.253471 0.329261 0.387857 0.290587 0.351132 0.252145 0.348201 0.336496</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.291036 -0.095956 -0.041532 -0.117644 -0.200679 -0.085905 -0.178193 -0.062463 0.078842 0.144199 0.140159 0.038228 0.253066 0.158834 -0.035751 0.220475 0.087255 -0.099102 0.169633 -0.082430</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">1.47825288e-01 -1.64646693e+00 -3.25622117e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.32304543e+02 -3.24265575e+00 1.62119173e+02 -2.99514452e-01 1.18488798e+01 1.06045237e+02</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">-6.4278 -1.8837 -0.0004 0.0004 0.0006 5.8299 27.0012 43.5708 62.3934</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">26.8946 43.5682 62.3831 82.3116 91.1642 117.9030 157.5583 181.8611 207.3388 213.0677 229.1158 239.1090 240.7955 251.5869 269.1278 286.8977 287.5728 304.4837 343.8646 346.0872 427.3622 463.2147 504.2931 520.0252 533.2007 544.2541 556.0243 559.3377 567.8601 603.5226 611.2750 642.2272 662.3110 681.8243 711.9306 791.5587 802.8614 809.8240 839.7450 858.5120 869.8261 893.2040 929.9375 940.6362 949.4589 962.4958 982.8666 1018.2265 1025.0392 1041.2856 1054.5892 1063.8119 1086.7441 1095.2016 1105.2639 1148.3833 1182.2029 1189.0792 1198.8669 1221.1016 1229.6576 1247.7506 1260.4674 1284.5990 1295.4841 1297.5328 1307.6735 1326.7217 1335.8765 1343.8152 1351.8875 1373.2418 1375.7420 1382.7984 1386.2879 1388.9403 1436.9274 1464.8352 1473.4564 1475.2771 1480.4111 1540.7578 1581.1000 1636.0045 2887.0234 2943.2977 2969.3604 2980.9865 3012.1938 3040.1565 3069.5194 3101.2494 3102.4711 3172.7783 3262.8958 3537.3007 3540.5717 3582.9849 3691.8468</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.5153 5.7529 6.6752 3.5592 5.5995 6.0372 5.2372 5.6486 4.6487 4.2210 1.2033 1.1667 1.5668 3.6684 2.6699 4.8148 4.3589 5.1988 4.6649 4.8471 3.1764 4.4103 3.7486 8.5484 1.2746 4.3229 1.1967 2.6383 4.0062 5.0916 5.4965 4.4488 9.5845 5.5241 7.1007 6.9657 3.7749 4.5160 1.5482 1.3660 3.3767 3.4099 1.4280 2.3095 3.6474 2.5703 4.3319 4.7240 2.1611 4.5300 3.8118 3.1213 2.6433 2.7617 2.1590 4.1116 1.7218 1.2321 1.3035 1.5704 1.8954 1.4888 1.1748 2.8475 1.7092 2.8024 1.2657 2.9999 1.4611 1.4128 1.3230 1.8642 1.7605 5.8661 1.2428 1.2651 3.2000 1.0449 3.6156 1.0766 1.3532 8.0921 1.8265 2.8561 1.0815 1.0833 1.0696 1.0374 1.0849 1.0871 1.0984 1.0993 1.0865 1.0926 1.0990 1.0444 1.0661 1.0666 1.1056</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0024 0.0064 0.0153 0.0142 0.0274 0.0494 0.0766 0.1101 0.1177 0.1129 0.0372 0.0393 0.0535 0.1368 0.1139 0.2335 0.2124 0.2840 0.3250 0.3421 0.3418 0.5576 0.5617 1.3620 0.2135 0.7544 0.2180 0.4863 0.7611 1.0927 1.2101 1.0811 2.4771 1.5130 2.1204 2.5715 1.4336 1.7450 0.6432 0.5932 1.5052 1.6029 0.7276 1.2040 1.9372 1.4029 2.4656 2.8857 1.3379 2.8939 2.4977 2.0812 1.8393 1.9517 1.5540 3.1947 1.4178 1.0264 1.1039 1.3797 1.6886 1.3656 1.0997 2.7686 1.6901 2.7798 1.2752 3.1112 1.5362 1.5032 1.4246 2.0712 1.9632 6.6087 1.4072 1.4380 3.8929 1.3210 4.6249 1.3806 1.7473 11.3183 2.6903 4.5040 5.3109 5.5293 5.5564 5.4314 5.7996 5.9199 6.0976 6.2293 6.1614 6.4802 6.8939 7.6994 7.8737 8.0673 8.8788</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.7012 0.6774 1.7068 2.1372 0.9366 2.9874 13.1942 6.8138 5.1803 3.2772 19.7086 68.4845 87.1829 15.6609 73.3754 5.4926 1.8130 1.1445 30.7877 5.3837 11.1538 15.1063 1.0089 8.4655 243.6505 5.3294 1.7063 15.9027 3.1566 4.8019 8.7801 32.9623 20.3109 15.5041 17.0076 3.8219 20.7447 21.0979 19.1338 104.9743 33.0111 30.7516 7.0802 13.5276 39.7615 21.7105 169.0478 19.0661 17.0648 8.9910 76.3945 81.4832 31.4267 41.7133 1.8591 21.7375 82.3644 19.6026 14.2452 37.0071 24.3819 40.7901 2.2899 99.2842 12.3391 15.6818 4.0752 17.1128 45.5701 14.2160 58.7438 25.3302 8.6855 20.7115 41.3330 3.1530 61.9440 11.1221 49.1165 7.9573 116.3302 49.2866 32.2434 646.4673 71.2881 43.9314 936.6037 21.6837 10.7363 24.6060 34.2688 21.5388 2.8066 10.5632 3.2796 139.7924 5.1141 6.1723 52.9925</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="-0.64093"
                        z3="2.451739"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.30282"
                        y3="2.896375"
                        z3="0.47407"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.00362"
                        y3="-2.080115"
                        z3="-0.50616"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.046441"
                        y3="-0.660532"
                        z3="-0.305378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.1487999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N5O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,17,14,18,11,12,10,19,16,13,9,8,7,6,5,4,2,3,1/CRV:2.3,3.3,5.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s1s5s12;s4s10;s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
