<?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-KIMIK2160</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000152475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6314"
                        y3="-0.0424"
                        z3="-0.3956"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.2271"
                        y3="2.1506"
                        z3="1.0198"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2218"
                        y3="-1.6074"
                        z3="2.4726"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.6939"
                        y3="2.3853"
                        z3="-0.6140"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.1840"
                        y3="-1.4751"
                        z3="-0.3238"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.6503"
                        y3="0.3812"
                        z3="-0.0824"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.0115"
                        y3="-1.4804"
                        z3="-0.9419"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.2193"
                        y3="0.8016"
                        z3="-0.9493"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.7422"
                        y3="-0.9678"
                        z3="0.1463"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.2250"
                        y3="-1.0604"
                        z3="-2.1001"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.3528"
                        y3="0.3425"
                        z3="-2.1046"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.9763"
                        y3="0.5068"
                        z3="-0.4862"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6398"
                        y3="-0.1996"
                        z3="0.6248"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.5038"
                        y3="1.0324"
                        z3="1.5273"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.0213"
                        y3="1.3320"
                        z3="1.4608"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.3309"
                        y3="0.9323"
                        z3="0.0349"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.9994"
                        y3="-0.3258"
                        z3="-0.0599"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.3221"
                        y3="-1.4936"
                        z3="1.3861"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.7621"
                        y3="1.1709"
                        z3="-0.4072"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.8892"
                        y3="-1.5476"
                        z3="0.0635"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.1464"
                        y3="-0.8354"
                        z3="-0.2712"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.8511"
                        y3="0.8666"
                        z3="2.5511"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.2338"
                        y3="2.3784"
                        z3="1.6568"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5198"
                        y3="0.7143"
                        z3="2.1876"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.2342"
                        y3="1.7973"
                        z3="-0.6315"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.8154"
                        y3="-0.3960"
                        z3="0.6680"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.3055"
                        y3="-1.4832"
                        z3="1.7905"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.3921"
                        y3="-2.3841"
                        z3="0.7528"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.0517"
                        y3="2.9041"
                        z3="1.6089"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.9992"
                        y3="-2.4274"
                        z3="2.9454"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.7981"
                        y3="1.0565"
                        z3="-0.7196"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.9891"
                        y3="-2.6295"
                        z3="0.2429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 7 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.1401999999999</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/C9H11N7O5/c17-3-9(7-12-14-15-13-7)4(18)1-6(21-9)16-8(20)11-5(19)2-10-16/h2,4,6-7,11,17-18H,1,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,14,21,16,17,19,13,9,12,7,8,10,11,6,3,2,5,4,1/E:(12,13)(14,15)/CRV:2.3,5.3,8.3,10.2,12.2,13.2,14.2,15.2,19.1,20.1/rA:32OOOO1O1NN2N2N2N2N2NCCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s6;s7;s8s10;;s1;s2s13;s14;s1s6s15;s7s8s13;s3s13;s4s6s12;s9;s5s12s20;s14;s15;s15;s16;s17;s18;s18;s2;s3;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11091.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=000152475.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000152475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="32">0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 12 12 12 13 13 13 14 14 15 15 15 16 17 18 18 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">13 16 14 29 18 30 19 21 9 16 19 10 17 11 17 20 11 19 21 31 14 17 18 15 22 16 23 24 25 26 27 28 21 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4432 1.4358 1.4252 0.9724 1.4152 0.9724 1.2338 1.2201 1.3713 1.4347 1.4019 1.2504 1.453 1.2503 1.4527 1.2879 1.4087 1.3862 1.3699 1.0159 1.5332 1.5275 1.5346 1.5139 1.0937 1.5222 1.0947 1.0966 1.0962 1.0957 1.0941 1.095 1.4832 1.1012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">13 14 18 9 9 16 10 11 6 7 8 19 19 21 1 1 1 14 14 17 2 2 2 13 13 15 14 14 14 16 16 23 1 1 1 6 6 15 7 7 7 8 8 13 3 3 3 13 13 27 4 4 6 9 9 21 5 5 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 6 6 6 7 8 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">16 29 30 16 19 19 17 17 20 11 10 21 31 31 14 17 18 17 18 18 13 15 22 15 22 22 16 23 24 23 24 24 6 15 25 15 25 25 8 13 26 13 26 26 13 27 28 27 28 28 6 12 12 21 32 32 12 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">109.2846 107.5 107.1917 115.2057 122.6591 122.1352 107.2645 107.2717 119.4608 110.6688 110.6728 124.6948 117.5448 117.7604 105.4668 108.3001 107.3348 114.1538 111.5417 109.6929 112.0757 109.0305 106.9245 102.7101 113.6413 112.4611 102.4601 114.1722 110.0353 111.3947 111.0247 107.744 109.3353 107.7017 107.1149 112.9698 109.5442 109.9899 104.1102 110.1917 110.2513 110.1846 110.1024 111.7385 108.4848 107.9198 109.7544 111.574 112.6811 106.3139 123.3309 120.6921 115.9769 123.5902 120.8387 115.5711 127.773 118.6088 113.6181</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">16 16 16 13 13 13 29 29 29 30 30 30 16 19 9 9 9 19 19 19 9 9 16 16 17 10 10 10 17 11 11 11 6 6 7 21 21 31 31 19 19 31 31 1 1 1 17 17 17 18 18 18 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 2 2 2 13 13 13 22 22 22 14 14 14 23 23 23 24 24 24 9 9 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">13 13 13 16 16 16 14 14 14 18 18 18 9 9 16 16 16 16 16 16 19 19 19 19 10 17 17 17 11 17 17 17 20 20 11 19 19 19 19 21 21 21 21 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">14 17 18 6 15 25 13 15 22 13 27 28 20 20 1 15 25 1 15 25 4 12 4 12 11 8 13 26 10 7 13 26 21 32 8 4 6 4 6 5 20 5 20 2 15 22 2 15 22 2 15 22 7 8 26 7 8 26 7 8 26 3 27 28 3 27 28 3 27 28 16 23 24 16 23 24 16 23 24 1 6 25 1 6 25 1 6 25 5 12 5 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">17.095 139.6895 -101.9482 128.0708 4.9695 -113.3088 -176.5808 -63.5616 58.2682 -179.5057 -58.4697 56.9861 -179.9518 0.0153 -33.2596 86.6553 -150.3572 146.7731 -93.312 29.6755 -179.9211 0.0052 0.0437 179.9701 0.6866 -1.0487 -119.1819 117.017 -0.6937 1.0516 119.1896 -117.1166 -0.0203 179.9844 0.0046 179.9062 -0.0222 -0.0385 -179.9669 -179.8935 0.0176 0.0511 179.9622 84.6774 -32.2061 -153.9597 -34.0824 -150.9659 87.2805 -159.117 83.9995 -37.7541 60.0252 -54.3019 -177.0404 177.164 62.8369 -59.9015 -56.827 -171.1541 66.1074 174.5915 55.8377 -63.6757 59.5318 -59.222 -178.7354 -67.9514 173.2948 53.7814 -84.9987 35.5767 156.8586 34.0362 154.6115 -84.1066 156.5887 -82.836 38.4459 -24.9935 -145.8417 91.4187 -147.4708 91.681 -31.0586 92.4463 -28.4019 -151.1415 179.9246 0.0047 -0.0798 -179.9998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11026 NPrTT= 57765 LenC2= 9750 LenP2D= 32078.</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= 232 RedAO= T EigKep= 2.00D-03 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 31 out of a maximum of 192</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="90">0.00119 0.00385 0.00413 0.00544 0.00605 0.01194 0.01272 0.01342 0.01382 0.01555 0.01671 0.01748 0.01907 0.01978 0.02145 0.02549 0.03172 0.03519 0.03646 0.04471 0.04615 0.04862 0.05198 0.05268 0.05419 0.05611 0.05890 0.06122 0.06474 0.06655 0.06899 0.07082 0.08200 0.08927 0.09750 0.09878 0.11863 0.11961 0.14734 0.14906 0.15230 0.15909 0.16088 0.16509 0.17791 0.18403 0.19530 0.20738 0.22490 0.22777 0.23465 0.23856 0.24699 0.24969 0.25409 0.26940 0.27696 0.28093 0.29517 0.30084 0.30649 0.32331 0.33556 0.33795 0.34036 0.34117 0.34187 0.34260 0.34285 0.34379 0.34536 0.35532 0.36296 0.37224 0.38445 0.39591 0.42427 0.42663 0.44814 0.45005 0.46048 0.46975 0.50610 0.52999 0.53496 0.66951 0.77629 0.85707 0.89465 0.94417</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.77338606D-08.</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">0.00137534 0.00000118 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000048 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="185">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="185">2.79711 2.81309 2.77741 1.86912 2.75830 1.87865 2.36665 2.37791 2.61419 2.76804 2.70413 2.32963 2.90102 2.32090 2.83612 2.49510 3.79523 2.65899 2.68409 1.93955 2.95768 2.94362 2.93717 2.91736 2.09090 2.90585 2.08285 2.08488 2.08419 2.08751 2.08407 2.09076 2.79554 2.06411 1.89185 1.91376 1.87679 2.02001 2.17955 2.07905 2.06223 2.08197 2.06970 1.72879 1.73075 2.21432 2.01887 2.04997 1.86721 1.91028 1.84869 1.95478 1.94251 1.93577 1.88659 1.96293 1.92022 1.80705 1.91682 1.96538 1.80323 1.95800 1.93042 1.96319 1.89769 1.90880 1.87661 1.82199 1.90915 2.00202 1.86840 1.98175 1.82101 1.96324 1.88957 1.97387 1.89100 1.92043 1.95611 1.85338 1.96237 1.90106 1.89200 1.89721 2.15677 2.15578 1.97051 2.17449 2.04364 2.06506 2.13420 2.19124 1.95773 -0.13824 1.98323 -2.21203 2.62289 0.48932 -1.63715 3.02276 -1.27638 0.92975 1.39416 -2.81510 -0.74238 3.04393 0.00629 -1.23094 0.78677 3.00241 1.81306 -2.45242 -0.23677 -3.13042 -0.00492 0.11836 -3.03931 0.00633 -0.00803 -2.15397 2.00333 -0.00208 0.00554 2.14453 -2.00483 -0.00987 3.13399 -0.00272 3.13330 0.00778 -0.01668 3.14099 3.13627 -0.01066 0.00319 3.13945 1.82144 -0.26396 -2.36660 -0.27172 -2.35712 1.82343 -2.44986 1.74793 -0.35471 1.53758 -0.52005 -2.63735 -2.67781 1.54774 -0.56955 -0.49595 -2.55358 1.61231 -2.95710 1.28053 -0.78103 1.30279 -0.74277 -2.80433 -0.88598 -2.93154 1.29008 -1.48306 0.63566 2.77204 0.54919 2.66790 -1.47890 2.61852 -1.54595 0.59043 -0.64394 -2.69297 1.43395 -2.75915 1.47500 -0.68126 1.40725 -0.64179 -2.79805 -3.13554 0.01160 0.00376 -3.13229</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="185">-0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00005 0.00004 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="185">0.00003 -0.00009 0.00001 0.00001 0.00005 -0.00004 -0.00002 -0.00002 -0.00006 -0.00006 0.00011 -0.00007 0.00001 -0.00005 0.00015 0.00000 0.00124 -0.00006 0.00007 0.00000 0.00014 0.00002 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00011 -0.00005 0.00014 -0.00004 0.00001 0.00006 0.00025 0.00018 0.00002 -0.00024 -0.00021 0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00011 -0.00003 0.00005 0.00003 0.00007 0.00010 -0.00006 0.00010 -0.00011 -0.00009 0.00007 -0.00005 -0.00001 -0.00010 -0.00001 0.00010 0.00000 -0.00003 0.00014 -0.00006 0.00000 -0.00003 0.00003 -0.00001 0.00007 -0.00006 0.00003 -0.00006 -0.00006 0.00003 0.00002 -0.00004 0.00005 0.00000 -0.00002 0.00006 -0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00005 -0.00001 -0.00146 -0.00146 -0.00148 0.00087 0.00096 0.00094 -0.00080 -0.00059 -0.00067 0.00019 0.00012 0.00015 0.00019 -0.00014 0.00030 0.00022 0.00014 0.00060 0.00052 0.00044 0.00009 0.00020 -0.00024 -0.00013 -0.00008 0.00010 0.00015 0.00018 0.00002 -0.00006 -0.00008 -0.00017 0.00005 0.00002 0.00004 -0.00009 -0.00020 0.00008 -0.00003 0.00025 0.00012 0.00008 -0.00005 0.00157 0.00137 0.00147 0.00153 0.00133 0.00143 0.00148 0.00128 0.00138 -0.00029 -0.00029 -0.00025 -0.00026 -0.00025 -0.00022 -0.00019 -0.00019 -0.00015 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00098 -0.00109 -0.00101 -0.00079 -0.00090 -0.00082 -0.00091 -0.00102 -0.00094 -0.00008 -0.00003 0.00005 -0.00001 0.00005 0.00012 -0.00006 0.00000 0.00007 -0.00017 -0.00004 -0.00014 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="185">-0.00005 -0.00003 -0.00006 -0.00001 -0.00003 -0.00004 0.00000 0.00002 -0.00001 0.00007 -0.00005 0.00002 -0.00021 0.00003 0.00004 0.00002 -0.00015 0.00001 0.00000 -0.00001 0.00006 -0.00002 0.00003 0.00006 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00003 0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00010 -0.00002 -0.00001 0.00002 -0.00008 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00005 0.00001 0.00006 0.00000 -0.00002 0.00003 -0.00005 0.00007 -0.00001 0.00005 -0.00007 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00006 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00002 0.00000 -0.00054 -0.00048 -0.00054 0.00044 0.00039 0.00044 -0.00016 -0.00014 -0.00015 0.00024 0.00020 0.00027 -0.00014 0.00004 -0.00009 -0.00011 -0.00010 -0.00026 -0.00028 -0.00027 -0.00019 -0.00003 -0.00001 0.00016 0.00035 -0.00028 -0.00025 -0.00018 0.00021 -0.00005 -0.00010 -0.00016 -0.00005 -0.00002 -0.00035 0.00018 0.00002 0.00010 -0.00006 0.00000 -0.00002 0.00008 0.00006 0.00051 0.00047 0.00051 0.00039 0.00035 0.00039 0.00049 0.00045 0.00049 -0.00034 -0.00034 -0.00034 -0.00028 -0.00027 -0.00027 -0.00033 -0.00032 -0.00032 -0.00011 -0.00006 -0.00012 -0.00010 -0.00005 -0.00011 -0.00004 0.00000 -0.00005 -0.00026 -0.00026 -0.00025 -0.00023 -0.00023 -0.00022 -0.00026 -0.00026 -0.00025 -0.00008 -0.00008 -0.00011 -0.00005 -0.00005 -0.00007 -0.00005 -0.00005 -0.00007 0.00001 0.00003 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="185">-0.00003 -0.00012 -0.00005 0.00000 0.00003 -0.00009 -0.00002 0.00001 -0.00008 0.00001 0.00006 -0.00005 -0.00020 -0.00002 0.00019 0.00002 0.00109 -0.00005 0.00006 0.00000 0.00020 0.00000 -0.00001 0.00009 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00004 -0.00008 0.00000 -0.00012 -0.00002 0.00018 -0.00002 -0.00001 0.00004 0.00025 0.00012 0.00004 -0.00023 -0.00020 0.00002 0.00003 -0.00005 0.00003 0.00014 -0.00014 -0.00004 0.00007 -0.00006 0.00008 0.00013 -0.00006 0.00010 -0.00013 -0.00011 0.00009 -0.00010 0.00002 -0.00009 -0.00004 0.00011 0.00000 -0.00008 0.00015 0.00000 0.00000 -0.00005 0.00006 -0.00005 0.00014 -0.00007 0.00008 -0.00013 -0.00010 0.00001 0.00004 -0.00005 0.00004 0.00006 -0.00003 0.00006 -0.00003 -0.00001 -0.00002 0.00004 -0.00005 0.00006 -0.00001 -0.00200 -0.00195 -0.00202 0.00131 0.00136 0.00138 -0.00097 -0.00072 -0.00082 0.00043 0.00032 0.00042 0.00005 -0.00010 0.00020 0.00010 0.00003 0.00034 0.00023 0.00017 -0.00010 0.00017 -0.00025 0.00003 0.00027 -0.00018 -0.00010 0.00000 0.00023 -0.00011 -0.00018 -0.00033 0.00000 0.00000 -0.00031 0.00009 -0.00018 0.00018 -0.00009 0.00025 0.00010 0.00016 0.00001 0.00208 0.00184 0.00198 0.00192 0.00168 0.00182 0.00198 0.00173 0.00187 -0.00064 -0.00063 -0.00059 -0.00054 -0.00053 -0.00049 -0.00052 -0.00051 -0.00047 -0.00012 -0.00004 -0.00011 -0.00011 -0.00003 -0.00010 -0.00007 0.00001 -0.00005 -0.00124 -0.00135 -0.00126 -0.00103 -0.00113 -0.00104 -0.00117 -0.00128 -0.00119 -0.00017 -0.00011 -0.00006 -0.00006 0.00000 0.00005 -0.00011 -0.00005 0.00000 -0.00016 0.00000 -0.00016 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="185">2.79709 2.81297 2.77735 1.86912 2.75832 1.87856 2.36663 2.37792 2.61411 2.76805 2.70419 2.32958 2.90082 2.32087 2.83631 2.49512 3.79633 2.65894 2.68416 1.93955 2.95788 2.94362 2.93717 2.91744 2.09090 2.90584 2.08285 2.08485 2.08421 2.08752 2.08406 2.09072 2.79547 2.06411 1.89173 1.91374 1.87697 2.02000 2.17954 2.07909 2.06249 2.08209 2.06974 1.72856 1.73055 2.21434 2.01890 2.04992 1.86723 1.91042 1.84856 1.95475 1.94258 1.93571 1.88667 1.96307 1.92016 1.80715 1.91669 1.96527 1.80332 1.95791 1.93044 1.96309 1.89765 1.90891 1.87661 1.82191 1.90930 2.00201 1.86839 1.98170 1.82106 1.96319 1.88971 1.97380 1.89108 1.92031 1.95601 1.85339 1.96241 1.90101 1.89204 1.89727 2.15675 2.15584 1.97048 2.17448 2.04361 2.06510 2.13415 2.19130 1.95772 -0.14024 1.98129 -2.21406 2.62420 0.49068 -1.63577 3.02180 -1.27711 0.92893 1.39459 -2.81478 -0.74196 3.04398 0.00619 -1.23074 0.78687 3.00244 1.81340 -2.45218 -0.23661 -3.13052 -0.00474 0.11812 -3.03929 0.00660 -0.00821 -2.15407 2.00334 -0.00185 0.00543 2.14435 -2.00516 -0.00987 3.13399 -0.00303 3.13339 0.00760 -0.01650 3.14089 3.13652 -0.01056 0.00336 3.13946 1.82353 -0.26212 -2.36461 -0.26980 -2.35544 1.82525 -2.44788 1.74966 -0.35284 1.53694 -0.52068 -2.63794 -2.67835 1.54722 -0.57004 -0.49647 -2.55408 1.61184 -2.95721 1.28048 -0.78114 1.30268 -0.74280 -2.80443 -0.88604 -2.93153 1.29003 -1.48430 0.63431 2.77078 0.54816 2.66677 -1.47995 2.61735 -1.54723 0.58924 -0.64410 -2.69308 1.43389 -2.75921 1.47500 -0.68121 1.40714 -0.64184 -2.79805 -3.13571 0.01159 0.00360 -3.13229</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">0.000053 0.000010 0.005091 0.001375</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">-9.660839e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 12 12 12 13 13 13 14 14 15 15 15 16 17 18 18 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">13 16 14 29 18 30 19 21 9 16 19 10 17 11 17 20 11 19 21 31 14 17 18 15 22 16 23 24 25 26 27 28 21 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4802 1.4886 1.4697 0.9891 1.4596 0.9941 1.2524 1.2583 1.3834 1.4648 1.431 1.2328 1.5352 1.2282 1.5008 1.3204 2.0084 1.4071 1.4204 1.0264 1.5651 1.5577 1.5543 1.5438 1.1065 1.5377 1.1022 1.1033 1.1029 1.1047 1.1028 1.1064 1.4793 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">13 14 18 9 9 16 10 11 6 7 8 19 19 21 1 1 1 14 14 17 2 2 2 13 13 15 14 14 14 16 16 23 1 1 1 6 6 15 7 7 7 8 8 13 3 3 3 13 13 27 4 4 6 9 9 21 5 5 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 6 6 6 7 8 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">16 29 30 16 19 19 17 17 20 11 10 21 31 31 14 17 18 17 18 18 13 15 22 15 22 22 16 23 24 23 24 24 6 15 25 15 25 25 8 13 26 13 26 26 13 27 28 27 28 28 6 12 12 21 32 32 12 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">108.3948 109.6502 107.5324 115.7383 124.8789 119.1208 118.1573 119.2881 118.5851 99.0522 99.1649 126.8712 115.6726 117.4546 106.983 109.4512 105.9223 112.0008 111.2977 110.9114 108.0934 112.4677 110.0206 103.5365 109.8254 112.6082 103.3173 112.1853 110.6047 112.4823 108.7296 109.3662 107.522 104.3923 109.3863 114.7073 107.0512 113.5459 104.3359 112.4854 108.2646 113.0946 108.3463 110.0327 112.0766 106.1908 112.4355 108.9227 108.4034 108.7021 123.5739 123.5172 112.9021 124.589 117.0918 118.3191 122.2808 125.5487 112.1697</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">16 16 16 13 13 13 29 29 29 30 30 30 16 19 9 9 9 19 19 19 9 9 16 16 17 10 10 10 17 11 11 11 6 6 7 21 21 31 31 19 19 31 31 1 1 1 17 17 17 18 18 18 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 2 2 2 13 13 13 22 22 22 14 14 14 23 23 23 24 24 24 9 9 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">13 13 13 16 16 16 14 14 14 18 18 18 9 9 16 16 16 16 16 16 19 19 19 19 10 17 17 17 11 17 17 17 20 20 11 19 19 19 19 21 21 21 21 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">14 17 18 6 15 25 13 15 22 13 27 28 20 20 1 15 25 1 15 25 4 12 4 12 11 8 13 26 10 7 13 26 21 32 8 4 6 4 6 5 20 5 20 2 15 22 2 15 22 2 15 22 7 8 26 7 8 26 7 8 26 3 27 28 3 27 28 3 27 28 16 23 24 16 23 24 16 23 24 1 6 25 1 6 25 1 6 25 5 12 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-7.9207 113.631 -126.7402 150.2807 28.0358 -93.802 173.1915 -73.1313 53.271 79.8796 -161.2936 -42.5351 174.4045 0.3602 -70.5278 45.0785 172.0254 103.8806 -140.5131 -13.5662 -179.3601 -0.2817 6.7817 -174.1399 0.3627 -0.4603 -123.4133 114.7826 -0.1191 0.3175 122.8726 -114.8681 -0.5655 179.5643 -0.1561 179.5246 0.4456 -0.9558 179.9652 179.695 -0.6108 0.183 179.8771 104.361 -15.1237 -135.5959 -15.5685 -135.0531 104.4747 -140.3664 100.1489 -20.3233 88.0968 -29.7967 -151.1089 -153.4273 88.6792 -32.633 -28.4156 -146.3091 92.3787 -169.4292 73.3688 -44.75 74.6444 -42.5577 -160.6764 -50.7628 -167.9648 73.9164 -84.9728 36.4206 158.8262 31.4661 152.8595 -84.735 150.0301 -88.5765 33.8291 -36.8948 -154.296 82.1594 -158.0875 84.5114 -39.0333 80.6294 -36.7717 -160.3163 -179.6535 0.6643 0.2154</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.6314"
                                 y3="-0.0424"
                                 z3="-0.3956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.2271"
                                 y3="2.1506"
                                 z3="1.0198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.2218"
                                 y3="-1.6074"
                                 z3="2.4726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.6939"
                                 y3="2.3853"
                                 z3="-0.6140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.1840"
                                 y3="-1.4751"
                                 z3="-0.3238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.6503"
                                 y3="0.3812"
                                 z3="-0.0824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.0115"
                                 y3="-1.4804"
                                 z3="-0.9419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.2193"
                                 y3="0.8016"
                                 z3="-0.9493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.7422"
                                 y3="-0.9678"
                                 z3="0.1463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.2250"
                                 y3="-1.0604"
                                 z3="-2.1001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.3528"
                                 y3="0.3425"
                                 z3="-2.1046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.9763"
                                 y3="0.5068"
                                 z3="-0.4862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.6398"
                                 y3="-0.1996"
                                 z3="0.6248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.5038"
                                 y3="1.0324"
                                 z3="1.5273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.0213"
                                 y3="1.3320"
                                 z3="1.4608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.3309"
                                 y3="0.9323"
                                 z3="0.0349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.9994"
                                 y3="-0.3258"
                                 z3="-0.0599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.3221"
                                 y3="-1.4936"
                                 z3="1.3861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.7621"
                                 y3="1.1709"
                                 z3="-0.4072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.8892"
                                 y3="-1.5476"
                                 z3="0.0635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.1464"
                                 y3="-0.8354"
                                 z3="-0.2712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.8511"
                                 y3="0.8666"
                                 z3="2.5511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.2338"
                                 y3="2.3784"
                                 z3="1.6568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.5198"
                                 y3="0.7143"
                                 z3="2.1876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.2342"
                                 y3="1.7973"
                                 z3="-0.6315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.8154"
                                 y3="-0.3960"
                                 z3="0.6680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.3055"
                                 y3="-1.4832"
                                 z3="1.7905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.3921"
                                 y3="-2.3841"
                                 z3="0.7528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.0517"
                                 y3="2.9041"
                                 z3="1.6089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.9992"
                                 y3="-2.4274"
                                 z3="2.9454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.7981"
                                 y3="1.0565"
                                 z3="-0.7196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.9891"
                                 y3="-2.6295"
                                 z3="0.2429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 7 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.1401999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11N7O5/c17-3-9(7-12-14-15-13-7)4(18)1-6(21-9)16-8(20)11-5(19)2-10-16/h2,4,6-7,11,17-18H,1,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,14,21,16,17,19,13,9,12,7,8,10,11,6,3,2,5,4,1/E:(12,13)(14,15)/CRV:2.3,5.3,8.3,10.2,12.2,13.2,14.2,15.2,19.1,20.1/rA:32OOOO1O1NN2N2N2N2N2NCCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s6;s7;s8s10;;s1;s2s13;s14;s1s6s15;s7s8s13;s3s13;s4s6s12;s9;s5s12s20;s14;s15;s15;s16;s17;s18;s18;s2;s3;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.059226 0.000000 3.633892 4.029047 0.000000 4.122990 5.190436 7.045059 0.000000 5.989713 8.359149 7.917274 4.602988 0.000000 2.341727 4.402255 5.047347 2.321232 3.998895 0.000000 2.833931 4.200918 3.506931 6.899474 8.218777 5.092806 0.000000 2.777795 2.584882 4.302056 6.130780 8.728692 4.963996 2.291454 0.000000 2.604611 5.122769 4.640480 3.567502 3.510603 1.371332 4.903530 5.380297 0.000000 3.266252 4.586949 4.713301 7.008189 8.604563 5.469723 1.250364 2.188931 5.452336 0.000000 3.236487 3.781309 5.102159 6.554197 8.907967 5.396462 2.188909 1.250325 5.722103 1.408716 0.000000 4.641199 6.591835 7.186152 2.278079 2.326551 2.364129 7.279147 7.216511 2.750583 7.544502 7.507458 0.000000 1.443190 2.454463 2.394784 5.195892 7.006496 3.414999 2.444700 2.444384 3.501002 3.267861 3.267700 5.768353 0.000000 2.369350 1.425163 2.894419 4.902672 7.378401 3.600492 3.832006 3.021549 4.055179 4.527734 4.133456 5.861905 1.533240 0.000000 2.389020 2.393771 3.808676 3.575828 6.177358 2.465712 4.756454 4.039444 3.182283 5.354183 4.978964 4.522452 2.379966 1.513932 0.000000 1.435755 2.999608 4.348417 2.848868 5.429256 1.434673 4.236378 3.686415 2.369506 4.601467 4.300578 3.706958 2.347943 2.367151 1.522168 0.000000 2.408409 2.809761 2.942910 6.330147 8.267924 4.703197 1.452987 1.452728 4.789306 2.180126 2.179980 7.038135 1.527499 2.569189 3.732279 3.561278 0.000000 2.399480 3.772717 1.415236 5.930811 6.727068 3.808744 2.876427 3.784363 3.347164 3.995282 4.436214 5.964910 1.534584 2.536460 3.111539 3.231585 2.503599 0.000000 3.603897 5.280933 6.391515 1.233769 3.588018 1.401863 6.375716 6.017259 2.433227 6.609839 6.399954 1.386200 4.724407 4.686083 3.355994 2.482562 5.962853 5.195784 0.000000 3.856297 6.384960 5.650634 3.995604 2.328382 2.297048 5.986118 6.622558 1.287879 6.503996 6.872823 2.388413 4.758571 5.300713 4.326148 3.563091 6.015283 4.414435 2.761875 0.000000 4.844760 7.155724 6.976990 3.549673 1.220081 2.783213 7.218130 7.575825 2.443770 7.598226 7.809405 1.369912 5.889581 6.216755 5.006712 4.216219 7.167063 5.751901 2.441316 1.483174 0.000000 3.316171 2.033448 2.502850 5.742938 7.952436 4.408031 4.365316 3.758856 4.696796 5.218677 4.919891 6.581279 2.211801 1.093743 2.180257 3.331171 3.091558 2.684699 5.488693 5.872560 6.843405 0.000000 3.289558 2.552193 4.752063 3.347936 6.578504 3.003348 5.672350 4.604558 3.969123 6.156536 5.581820 4.701238 3.349848 2.201758 1.094735 2.175131 4.551191 4.181685 3.480008 5.000323 5.417945 2.726191 0.000000 2.927589 3.312427 3.603871 3.920193 5.731960 2.557711 5.203898 4.881458 2.913868 5.963007 5.792948 4.374889 2.818054 2.152241 1.096622 2.171940 4.303235 2.984932 3.459679 3.904107 4.647526 2.403434 1.769964 0.000000 2.046804 2.984897 5.221049 2.529066 5.941700 2.076581 4.623228 3.608196 3.244197 4.721155 4.141622 3.961037 3.012935 2.875088 2.158588 1.096205 3.910300 4.162067 2.613994 4.326708 4.729295 3.917093 2.360931 3.033444 0.000000 3.375520 3.021859 2.695113 7.193757 9.117967 5.571447 2.100942 2.098866 5.611243 2.907297 2.906319 7.928292 2.184874 2.849950 4.243785 4.399659 1.095729 2.817257 6.846513 6.829587 8.029037 2.999783 5.007099 4.726088 4.785240 0.000000 2.638399 4.182228 2.037865 5.453743 5.882596 3.287688 3.845576 4.606196 2.676211 4.882521 5.271719 5.241877 2.187885 2.798828 2.848653 3.053158 3.467081 1.094131 4.613491 3.632187 4.948703 2.913581 3.901368 2.380717 4.113276 3.842058 0.000000 2.716808 4.618660 2.061402 6.427341 6.725358 4.195312 2.512198 4.047776 3.492504 3.640157 4.409470 6.221908 2.202222 3.504968 4.023650 3.805604 2.735049 1.094970 5.589365 4.416378 5.841407 3.743209 5.112942 3.913323 4.695236 3.135620 1.751897 0.000000 3.836292 0.972402 4.596580 5.266038 8.675718 4.788562 5.162522 3.511151 5.614667 5.554329 4.695182 6.817131 3.281931 1.951951 2.572150 3.470195 3.757031 4.463376 5.499210 6.827766 7.478976 2.253750 2.345669 3.426767 3.386700 3.858314 4.725526 5.397503 0.000000 4.326821 4.971716 0.972363 7.606352 7.949397 5.511321 4.127065 5.204207 4.895249 5.369203 5.916678 7.489460 3.236888 3.771822 4.499913 5.018761 3.801178 1.939552 6.845266 5.742460 7.116838 3.320819 5.453668 4.097548 5.969119 3.551298 2.256973 2.275509 5.496715 0.000000 5.549056 7.319563 8.158768 2.490887 2.591250 3.281874 8.214325 8.024739 3.766444 8.411729 8.298505 1.015874 6.695652 6.690522 5.296854 4.532171 7.946506 6.956567 2.063002 3.322421 2.050625 7.412517 5.312959 5.183895 4.624471 8.844635 6.228757 7.233551 7.466947 8.471899 0.000000 4.495419 7.117701 5.759317 5.096042 2.543890 3.310970 6.223454 7.192914 2.079745 6.823984 7.386693 3.367867 5.241849 5.936779 5.122428 4.449237 6.423461 4.602567 3.862279 1.101214 2.196005 6.401409 5.888111 4.589150 5.286833 7.174291 3.816210 4.417594 7.608965 5.676926 4.217284 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5769417 0.1923436 0.1856450</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-14.11613 -14.08946 -14.08842 -14.07953 -14.07586 -14.07315 -14.06786 -10.07897 -10.04453 -10.02225 -10.01260 -9.98497 -9.98491 -9.97545 -9.96425 -9.93467 -1.10374 -1.05409 -1.02128 -1.01021 -0.98854 -0.97796 -0.97145 -0.93912 -0.91070 -0.84432 -0.80717 -0.75543 -0.73054 -0.68597 -0.66962 -0.64018 -0.63084 -0.60800 -0.58663 -0.57826 -0.56645 -0.54230 -0.51617 -0.50886 -0.50447 -0.48887 -0.48537 -0.46773 -0.45603 -0.43750 -0.42689 -0.41901 -0.41696 -0.41174 -0.40306 -0.39480 -0.39284 -0.38045 -0.37291 -0.36860 -0.35996 -0.33497 -0.32738 -0.31805 -0.31148 -0.30141 -0.28323 -0.27638 -0.26656 -0.25902 -0.25143 -0.24938 -0.24546 -0.23795 -0.23486 -0.22517</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.14478 -0.11679 -0.06597 -0.05293 0.00196 0.01660 0.02666 0.03555 0.04749 0.06062 0.06567 0.07667 0.08736 0.09193 0.09328 0.10113 0.10864 0.12040 0.12879 0.13060 0.13793 0.14534 0.15142 0.15796 0.17051 0.17208 0.17645 0.19504 0.20492 0.21172 0.21253 0.22214 0.23293 0.23522 0.24972 0.26141 0.26231 0.27171 0.27569 0.28920 0.29218 0.30814 0.31228 0.32069 0.32682 0.33144 0.33683 0.34383 0.35580 0.36169 0.36759 0.37574 0.38240 0.39847 0.40304 0.40659 0.41048 0.42146 0.44018 0.45103 0.45324 0.46324 0.47299 0.48893 0.49552 0.50063 0.50764 0.51707 0.52030 0.53137 0.54327 0.54675 0.55833 0.55922 0.57941 0.58755 0.60369 0.61300 0.62842 0.64181 0.65221 0.65623 0.68077 0.69642 0.70380 0.72291 0.73982 0.74849 0.76493 0.76853 0.77858 0.78398 0.79253 0.79936 0.82189 0.83121 0.85911 0.86193 0.87058 0.88719 0.89090 0.90557 0.91344 0.92527 0.96791 0.98537 0.99501 1.01236 1.02698 1.04574 1.05861 1.08118 1.10238 1.12491 1.14620 1.15960 1.16362 1.19663 1.20752 1.21795 1.28571 1.29487 1.34063 1.38961 1.40624 1.44358 1.47658 1.48885 1.54397 1.62487 1.65806 1.73965 1.79414 1.86336 22.29723 22.36065 22.40626 22.51175 22.53419 22.56001 22.59518 22.62064 22.65187 31.27208 31.32885 31.39002 31.42960 31.47864 31.51655 31.54284 41.48259 41.50757 41.52050 41.53034 41.59411</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="232">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="232">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="232">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   O  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="232">1.13230 0.85933 0.93839 0.93729 1.05810 1.21678 1.16991 0.25145 0.34998 0.34679 1.13230 0.85943 0.94491 0.91472 1.26922 0.98356 1.21162 0.46170 0.20734 0.41249 1.13225 0.85958 0.93813 0.90144 1.21651 1.15339 1.10733 0.44737 0.37125 0.32109 1.13248 0.85921 0.97290 0.84423 1.29925 1.03897 1.06091 0.43627 0.20934 0.37466 1.13247 0.85920 0.97629 0.83441 1.14586 1.22698 1.02557 0.25990 0.36215 0.35922 1.15916 0.83100 0.83342 0.67962 0.99985 0.92005 1.17479 0.15009 0.03978 0.40708 1.16009 0.82980 0.92765 0.79933 0.79707 1.13211 0.90758 0.20594 0.26760 -0.02387 1.16016 0.82968 0.93575 0.81288 0.77619 1.13870 0.90350 0.18986 0.24787 -0.06624 1.15985 0.83012 0.90464 0.73540 1.16645 0.87090 0.85295 0.13264 -0.05595 0.26204 1.16031 0.82957 0.95191 0.81131 0.78625 0.93062 1.06533 0.23192 0.11897 0.16092 1.16031 0.82956 0.95088 0.81969 0.80142 0.91146 1.07114 0.24140 0.11424 0.16056 1.15912 0.83106 0.83559 0.69554 0.99881 1.00933 1.14754 0.17342 0.06873 0.43835 1.17443 0.81376 0.75299 0.46071 0.79606 0.93419 0.80735 -0.08059 -0.02039 -0.04795 1.17433 0.81401 0.74132 0.57150 0.85764 0.79776 0.93965 0.08333 -0.01203 0.23838 1.17421 0.81409 0.72925 0.61370 0.88971 0.94616 0.87511 0.07491 0.36410 0.10047 1.17435 0.81399 0.75470 0.53059 0.74373 0.87371 0.95436 -0.01237 0.07528 0.11882 1.17429 0.81368 0.75838 0.63934 0.94183 0.77967 0.93478 0.27426 0.12368 0.08224 1.17430 0.81409 0.74497 0.63202 0.87524 0.93156 0.82513 0.14708 0.19049 0.12153 1.17435 0.81442 0.79466 0.07156 0.85866 0.88144 0.80798 0.15402 0.03942 0.14610 1.17433 0.81420 0.77488 0.52089 0.86162 0.96478 0.79860 0.10733 0.15809 0.20707 1.17441 0.81420 0.79640 0.19717 0.91950 0.86064 0.77316 0.08921 0.09891 0.15600 0.51955 0.19063 0.51224 0.20383 0.51390 0.24315 0.51316 0.18439 0.49587 0.13712 0.52246 0.24155 0.51649 0.21862 0.49675 0.15161 0.49459 0.13868 0.48161 0.14275 0.50275 0.22339</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5482 0.0902 7.3899</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5509</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.7182 -121.3808 -120.9048</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.5515 -13.1080 -0.6330</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.3836 5.9538 6.4298 6.5515 -13.1080 -0.6330</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.6239 -18.7960 28.0949 -19.7128 49.3172 28.4422 32.6378 0.4168 48.1481 -0.9112</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5949.4593 -1185.0903 -1082.5724 429.9210 -84.1327 -91.9300 -0.6996 -94.4113 -37.7120 -1285.7685 -1176.6718 -312.6287 -25.8744 -59.6212 -9.6521</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.386753"
                                 y3="-0.319919"
                                 z3="-0.055169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.211953"
                                 y3="2.001629"
                                 z3="1.440709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.993162"
                                 y3="-1.890119"
                                 z3="2.107391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.050891"
                                 y3="1.817914"
                                 z3="-1.843366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.605415"
                                 y3="-0.993174"
                                 z3="-0.63024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.859979"
                                 y3="0.459375"
                                 z3="0.084367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.45257"
                                 y3="-1.308176"
                                 z3="-0.695558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.521624"
                                 y3="0.805574"
                                 z3="-1.340141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.378517"
                                 y3="-0.474914"
                                 z3="0.962966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.555613"
                                 y3="-1.413157"
                                 z3="-1.919536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.772788"
                                 y3="0.356978"
                                 z3="-2.455519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.823397"
                                 y3="0.410461"
                                 z3="-1.233673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.609527"
                                 y3="-0.286791"
                                 z3="0.778273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.405754"
                                 y3="0.840902"
                                 z3="1.84431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.110321"
                                 y3="1.12578"
                                 z3="1.783681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.46529"
                                 y3="0.843464"
                                 z3="0.314381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.847577"
                                 y3="-0.016614"
                                 z3="-0.127625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.707008"
                                 y3="-1.685932"
                                 z3="1.448126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.539552"
                                 y3="0.962568"
                                 z3="-1.070032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.59227"
                                 y3="-0.94505"
                                 z3="0.741374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.449764"
                                 y3="-0.552565"
                                 z3="-0.398407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.731448"
                                 y3="0.480733"
                                 z3="2.838516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.352197"
                                 y3="2.158068"
                                 z3="2.084869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.664196"
                                 y3="0.418509"
                                 z3="2.424147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.24643"
                                 y3="1.686944"
                                 z3="-0.36167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.630509"
                                 y3="0.508392"
                                 z3="0.448277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.941372"
                                 y3="-1.758129"
                                 z3="2.238598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.49875"
                                 y3="-2.455656"
                                 z3="0.681161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.18743"
                                 y3="2.687483"
                                 z3="2.152969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.654038"
                                 y3="-2.133554"
                                 z3="1.405753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.349222"
                                 y3="0.74204"
                                 z3="-2.05037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.980433"
                                 y3="-1.675964"
                                 z3="1.454234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 7 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.1401999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11N7O5/c10-14-7(15-11)9(3-17)4(18)1-6(21-9)16-8(20)13-5(19)2-12-16/h2,4,6-7,13,17-18H,1,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,14,21,16,17,19,13,10,11,9,12,7,8,6,3,2,5,4,1/E:(10,11)(14,15)/CRV:2.3,5.3,8.3,10.1,11.1,12.2,14.2,15.2,19.1,20.1/rA:32OOOO1O1NN2N2N2N1N1NCCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s6;s7;s8;;s1;s2s13;s14;s1s6s15;s7s8s13;s3s13;s4s6s12;s9;s5s12s20;s14;s15;s15;s16;s17;s18;s18;s2;s3;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.310376 0.000000 3.733037 4.024979 0.000000 3.702713 5.384305 7.402733 0.000000 6.057232 8.623742 9.068333 4.691325 0.000000 2.382136 4.560575 5.758969 2.366058 4.080301 0.000000 3.284203 4.130082 2.899350 6.432573 9.063697 5.652937 0.000000 2.734147 3.042954 4.401657 4.710198 8.353934 4.620338 2.397934 0.000000 2.950820 5.237740 5.671636 3.638666 3.635900 1.383370 6.119363 5.563751 0.000000 3.835715 4.975684 4.093896 6.471361 9.260838 6.070473 1.232787 2.515472 6.663559 0.000000 3.451526 4.266147 5.090988 5.077100 8.680371 5.284320 2.516408 1.228166 6.238110 2.008350 0.000000 4.432571 6.790404 7.932267 2.344019 2.347320 2.365298 7.495531 6.358202 2.774309 7.631892 6.708608 0.000000 1.480168 2.457357 2.500333 4.970053 7.385003 3.616039 2.571422 2.552030 3.996748 3.511998 3.496430 5.835302 0.000000 2.448241 1.469741 3.169788 5.147999 7.657919 3.729339 3.906267 3.374483 4.102297 4.885613 4.537785 6.083032 1.565135 0.000000 2.391338 2.505533 4.339591 4.171371 6.364986 2.528452 4.976441 4.097307 2.894911 5.796473 5.184032 4.837669 2.442146 1.543798 0.000000 1.488625 3.126914 4.759019 2.849483 5.539533 1.464782 4.582485 3.414753 2.412305 5.123514 4.288842 3.723015 2.407808 2.416918 1.537709 0.000000 2.480504 2.633817 2.920019 5.504929 8.524047 4.736305 1.535154 1.500811 5.358310 2.379621 2.358868 6.775517 1.557695 2.588960 3.702339 3.451115 0.000000 2.422594 3.721980 1.459629 6.101857 7.633548 4.380134 2.790173 3.826961 4.288759 3.851350 4.532970 6.494019 1.554285 2.575384 3.364671 3.521662 2.563301 0.000000 3.352310 5.473598 6.988903 1.252378 3.663040 1.430965 6.418882 5.070810 2.495068 6.596724 5.523339 1.407074 4.710837 4.906488 3.751197 2.496667 5.555906 5.602584 0.000000 4.105836 6.546831 6.791692 4.085425 2.436472 2.324844 7.199056 6.691568 1.320351 7.641453 7.240812 2.406583 5.243410 5.420916 4.183146 3.627548 6.564204 5.397291 2.833445 0.000000 4.854259 7.367817 7.966506 3.669014 1.258337 2.822070 7.943937 7.164611 2.479804 8.193932 7.564670 1.420361 6.178205 6.423287 5.138980 4.281704 7.322005 6.526871 2.528956 1.479338 0.000000 3.289781 2.120819 2.783417 6.165562 8.248286 4.525940 4.318812 4.265099 4.617657 5.436310 5.396898 6.887958 2.201945 1.106456 2.218304 3.365782 3.207973 2.574533 5.809505 5.896849 7.053563 0.000000 3.356520 2.648449 5.251643 4.293285 6.700630 3.026710 5.849947 4.671058 3.506741 6.637763 5.798671 5.110390 3.396011 2.209793 1.102196 2.208076 4.456784 4.407052 4.020839 4.683203 5.504929 2.779030 0.000000 2.792271 3.427193 4.336631 4.700311 5.978108 2.627953 5.446261 4.946628 2.423252 6.326877 5.968901 4.833246 2.894160 2.190735 1.103271 2.161310 4.362730 3.317212 4.002780 3.642065 4.820821 2.432012 1.799589 0.000000 2.126585 3.064514 5.420941 2.338516 5.997823 2.075913 4.771251 3.065345 3.312716 5.147146 3.907517 3.896728 2.939333 2.883027 2.221702 1.102907 3.539741 4.297392 2.506972 4.397584 4.762853 3.950713 2.493732 3.089374 0.000000 3.385486 2.286259 2.985251 6.264566 9.419140 5.502754 2.154052 2.125178 6.110662 3.050328 3.031608 7.641941 2.196721 2.647453 4.019737 4.111664 1.104662 3.084577 6.370338 7.373394 8.193493 3.052940 4.611054 4.728280 4.132271 0.000000 2.763588 4.048059 2.060213 6.197108 7.188589 4.172002 3.888167 4.677301 3.780945 4.923753 5.464659 6.281917 2.178030 2.669471 3.103215 3.528399 3.502214 1.102840 5.519607 4.843211 6.121399 2.448801 4.127173 2.711094 4.476695 3.946369 0.000000 2.517954 4.577440 2.141782 6.102179 7.370739 4.487162 2.651316 3.970838 4.363021 3.475790 4.401459 6.340857 2.173862 3.496978 4.078155 3.856965 2.902136 1.106382 5.573044 5.310747 6.338142 3.651125 5.165545 3.997144 4.614573 3.658444 1.795223 0.000000 4.142798 0.989096 4.648196 5.889839 9.056596 5.062124 5.067542 3.981844 5.680206 5.939063 5.197313 7.265275 3.327171 2.028830 2.802668 3.717222 3.598478 4.455825 5.975569 6.970856 7.814075 2.355343 2.595115 3.654251 3.639802 3.120399 4.617734 5.393735 0.000000 4.012321 4.379562 0.994139 7.662707 9.548990 6.234879 2.266571 4.178608 6.272070 3.403852 4.678544 8.327702 2.825649 3.754264 4.993644 5.198326 2.735519 1.998271 7.353641 7.373121 8.451398 3.547345 5.910088 5.118329 5.738784 2.810194 2.862365 2.296530 5.094278 0.000000 5.247670 7.538118 8.838883 2.546111 2.570167 3.291403 8.179662 6.907748 3.800638 8.194414 7.143910 1.026368 6.675807 6.949680 5.728481 4.548325 7.487752 7.403543 2.069928 3.348594 2.101212 7.806666 5.922968 5.805635 4.536238 8.365043 7.255100 7.203145 8.011281 9.179652 0.000000 4.815545 7.202119 7.007390 5.177304 2.729798 3.306438 7.746381 7.499554 2.061553 8.260956 8.063809 3.406270 5.799515 5.958001 4.789162 4.472472 7.202600 5.687453 3.925545 1.092280 2.216884 6.260444 5.316164 4.040418 5.343167 7.981842 4.984591 5.588113 7.587519 7.648326 4.273756 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5536586 0.1815521 0.1708431</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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11026 NPrTT= 57765 LenC2= 9635 LenP2D= 31418.</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= 232 RedAO= T EigKep= 2.10D-03 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32.</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">-1106.99801645600</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.95633443710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041682018892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.59662655828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.359707878820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.05586188106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.459235322774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.36762478507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.311762904015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38147234878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013847563708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40730620499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025833856208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40848854773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001182342736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40874122513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252677407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40878235657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041131437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40879510560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012749029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40880525003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010144435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40881179974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006549707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40896030048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148500739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40895708320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003217279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40896107150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003988296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40896107911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40896111914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40896113159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40896113267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40896113269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40896113270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1107.40896113</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.104863773069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.194648945836e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.181289525206e+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=371778720.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      184262 IEndB=      184262 NGot=  2818572288 MDV=  2453118121</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2453118121 LenY=  2453063856</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=  27028 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">6.09122055e-01 3.55012288e-02 2.90741866e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001223875 -0.005218108 -0.020005130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018837390 0.008116070 -0.021766365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028531337 0.007623340 0.020653678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007778198 0.037666256 -0.004152435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063427191 -0.018209827 -0.006566096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028652214 -0.020569315 -0.006430825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004429927 -0.042132661 0.037885577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009793308 0.039524762 0.031616554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031917679 -0.005102493 0.012640100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002239839 -0.063561267 -0.061275748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012869497 0.058737759 -0.059887755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007131463 0.002927376 -0.001325450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002275019 -0.011114938 0.017617629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244223 0.003434732 0.022758777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010898123 -0.005634178 0.010861952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010005565 0.024071455 -0.007657044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006747634 0.007336840 0.022714547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016774712 -0.004421363 -0.004625255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005941871 0.001257119 -0.002600323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022106120 -0.007852275 -0.002364405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044917629 -0.022766659 0.010021885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587878 -0.013174164 0.007264116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001211283 0.004284300 0.001061326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004926677 -0.003807573 0.001920484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006146378 0.004221117 -0.003722915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001972180 -0.000853273 0.007217598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012642908 0.007469380 -0.004835698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000616119 0.000525918 -0.013703276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238749 0.014467224 0.008229575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003949508 -0.011266725 0.011248580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004051301 0.008503454 -0.002384516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004436755 0.005517719 -0.000409143</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063561267</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020320632</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">-1107.48209409159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48213839005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044298461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48213406017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004329877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48213940705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005346877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48213955200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48213962194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48213963539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48213963573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48213963614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48213963619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48213963617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-1107.48213964</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.102813600512e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.084634331883e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.127747937990e+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=371778720.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      184262 IEndB=      184262 NGot=  2818572288 MDV=  2453118121</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2453118121 LenY=  2453063856</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=  27028 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="232">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-18.802320 -18.798841 -18.785107 -18.783899 -18.777720 -14.119751 -14.100824 -14.093417 -14.091943 -14.087815 -14.085227 -14.084049 -10.080952 -10.053683 -10.022504 -10.008101 -10.007088 -9.997187 -9.985021 -9.970172 -9.939148 -1.036637 -1.028378 -0.995194 -0.991720 -0.976604 -0.968536 -0.962628 -0.947270 -0.892787 -0.833854 -0.776123 -0.747602 -0.709717 -0.683557 -0.658386 -0.629054 -0.607647 -0.594623 -0.567987 -0.565547 -0.541460 -0.507411 -0.502047 -0.491561 -0.482357 -0.477969 -0.469240 -0.465282 -0.446210 -0.434281 -0.418536 -0.413778 -0.411371 -0.402647 -0.395012 -0.387240 -0.379535 -0.375194 -0.369185 -0.366851 -0.357789 -0.348225 -0.338506 -0.328352 -0.323353 -0.315379 -0.305641 -0.298573 -0.279049 -0.269029 -0.263445 -0.258484 -0.253902 -0.246840 -0.235149 -0.210697 -0.131674 -0.116304 -0.091968 -0.073182 -0.072075 -0.001093 0.009391 0.016218 0.038950 0.043495 0.051181 0.061132 0.066079 0.081062 0.085338 0.095239 0.097983 0.107223 0.112192 0.113621 0.120931 0.130439 0.133291 0.139654 0.149562 0.159431 0.167306 0.171008 0.180379 0.195118 0.199060 0.217943 0.220424 0.221853 0.237009 0.245011 0.248516 0.258988 0.267627 0.275692 0.282164 0.296239 0.299689 0.302471 0.308548 0.316090 0.319005 0.324315 0.329001 0.339245 0.346594 0.357694 0.358173 0.368942 0.383998 0.393080 0.399859 0.418733 0.424627 0.429504 0.444594 0.453230 0.469499 0.475068 0.481377 0.490736 0.501513 0.512393 0.520389 0.524057 0.534539 0.536627 0.547977 0.556654 0.572681 0.579719 0.605649 0.625811 0.630568 0.637034 0.644017 0.660954 0.669427 0.675172 0.683157 0.703098 0.727870 0.732276 0.744298 0.755136 0.767133 0.770696 0.776088 0.791437 0.802480 0.808390 0.838057 0.850068 0.861351 0.876597 0.892698 0.912603 0.922822 0.934525 0.951811 0.956662 0.964994 1.009907 1.030184 1.032243 1.052619 1.056729 1.070392 1.106083 1.115498 1.134613 1.150485 1.171514 1.176473 1.212366 1.270830 1.282318 1.312698 1.322349 1.369465 1.422923 1.443952 1.460034 1.509938 1.622150 1.646660 1.673198 1.736429 1.828452 22.288230 22.344373 22.388477 22.495551 22.521241 22.544372 22.573191 22.620548 22.638540 31.223478 31.290543 31.388478 31.422530 31.454321 31.494917 31.536497 41.473377 41.492757 41.500489 41.510544 41.566677</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="232">29.116260 29.117857 29.117235 29.117283 29.118621 22.045232 22.046674 22.044052 22.044071 22.043506 22.047716 22.047709 15.958379 15.957748 15.959062 15.958474 15.954024 15.959225 15.953660 15.958133 15.954680 2.102902 2.104153 2.394640 2.531446 2.364242 2.431893 2.561019 2.545335 2.259200 2.085983 1.842288 1.707176 1.791314 1.752450 1.851806 1.853190 1.611493 1.961548 1.657773 1.637390 1.531079 1.562031 1.734126 1.476326 1.530445 1.533249 1.440343 1.450206 1.553249 1.494374 1.744492 2.381513 1.423031 1.472707 2.410628 1.579882 1.558213 1.667578 1.568388 1.672127 1.700891 1.863877 2.224560 2.008119 2.005618 2.146922 2.133654 2.057754 2.176007 2.179387 2.273102 2.289514 2.173313 2.397932 2.323196 2.102124 2.082402 2.097832 2.258264 2.291758 2.413633 1.703559 2.187383 2.191627 1.742651 1.974259 2.396061 1.721973 1.965537 1.913908 1.748541 1.769324 1.995877 1.586439 2.096396 2.070734 1.724099 1.733885 1.620509 2.043598 1.828717 1.849760 1.651412 1.765597 1.844807 1.875295 1.711046 1.837218 2.114692 1.512750 2.112073 1.955902 2.199274 1.872028 1.929530 1.736036 1.750329 1.507407 1.622346 1.814112 1.877316 1.664761 2.384902 2.185939 1.977384 2.121686 2.133461 2.037226 2.345705 1.866909 1.877545 2.200011 1.951917 2.171679 2.148631 1.982054 3.101740 2.200696 3.279099 2.302716 2.144830 2.418108 2.512671 2.483894 2.816706 1.953543 2.481318 2.083984 2.191220 2.265479 2.199481 2.147915 2.131864 2.277200 2.251263 2.317424 2.360954 2.499700 2.203527 2.256422 2.505499 2.460416 2.327701 2.489404 2.623323 2.649642 2.839836 2.618283 2.621612 2.672307 2.529220 2.698319 2.700256 2.688577 2.798147 2.909150 2.662875 2.820079 2.898346 2.948930 2.905591 2.928355 2.847954 2.932028 3.008027 2.804031 2.941891 2.964093 2.932793 2.937981 2.945023 3.034701 2.900419 2.806917 2.855034 3.253017 3.280599 3.793581 3.588310 3.669856 3.603664 3.817033 3.875130 3.624944 3.607808 5.112252 5.106286 4.769521 5.043895 5.308115 57.409407 57.404163 57.414658 57.409477 57.386815 57.402681 57.400007 57.391734 57.376334 80.093516 80.095755 80.090438 80.075196 80.051895 80.046790 80.051245 105.851157 105.846539 105.845925 105.843923 105.841292</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.102813600512D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12922.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 10:12:26 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N N N N N N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.260319 -0.397288 -0.448334 -0.228223 -0.182053 -0.194836 -0.003295 0.071661 0.140943 -0.047113 -0.060671 -0.357510 0.409429 -0.205872 -0.581699 -0.027173 -0.522148 -0.456414 0.257393 -0.381801 0.120390 0.289821 0.283938 0.242953 0.302457 0.367004 0.235986 0.264892 0.351642 0.366726 0.375648 0.273865</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="72">-14.11975 -14.10082 -14.09342 -14.09194 -14.08782 -14.08523 -14.08405 -10.08095 -10.05368 -10.02250 -10.00810 -10.00709 -9.99719 -9.98502 -9.97017 -9.93915 -1.03664 -1.02838 -0.99519 -0.99172 -0.97660 -0.96854 -0.96263 -0.94727 -0.89279 -0.83385 -0.77612 -0.74760 -0.70972 -0.68356 -0.65839 -0.62905 -0.60765 -0.59462 -0.56799 -0.56555 -0.54146 -0.50741 -0.50205 -0.49156 -0.48236 -0.47797 -0.46924 -0.46528 -0.44621 -0.43428 -0.41854 -0.41378 -0.41137 -0.40265 -0.39501 -0.38724 -0.37954 -0.37519 -0.36919 -0.36685 -0.35779 -0.34822 -0.33851 -0.32835 -0.32335 -0.31538 -0.30564 -0.29857 -0.27905 -0.26903 -0.26345 -0.25848 -0.25390 -0.24684 -0.23515 -0.21070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.13167 -0.11630 -0.09197 -0.07318 -0.07207 -0.00109 0.00939 0.01622 0.03895 0.04350 0.05118 0.06113 0.06608 0.08106 0.08534 0.09524 0.09798 0.10722 0.11219 0.11362 0.12093 0.13044 0.13329 0.13965 0.14956 0.15943 0.16731 0.17101 0.18038 0.19512 0.19906 0.21794 0.22042 0.22185 0.23701 0.24501 0.24852 0.25899 0.26763 0.27569 0.28216 0.29624 0.29969 0.30247 0.30855 0.31609 0.31901 0.32431 0.32900 0.33924 0.34659 0.35769 0.35817 0.36894 0.38400 0.39308 0.39986 0.41873 0.42463 0.42950 0.44459 0.45323 0.46950 0.47507 0.48138 0.49074 0.50151 0.51239 0.52039 0.52406 0.53454 0.53663 0.54798 0.55665 0.57268 0.57972 0.60565 0.62581 0.63057 0.63703 0.64402 0.66095 0.66943 0.67517 0.68316 0.70310 0.72787 0.73228 0.74430 0.75514 0.76713 0.77070 0.77609 0.79144 0.80248 0.80839 0.83806 0.85007 0.86135 0.87660 0.89270 0.91260 0.92282 0.93452 0.95181 0.95666 0.96499 1.00991 1.03018 1.03224 1.05262 1.05673 1.07039 1.10608 1.11550 1.13461 1.15049 1.17151 1.17647 1.21237 1.27083 1.28232 1.31270 1.32235 1.36947 1.42292 1.44395 1.46003 1.50994 1.62215 1.64666 1.67320 1.73643 1.82845 22.28823 22.34437 22.38848 22.49555 22.52124 22.54437 22.57319 22.62055 22.63854 31.22348 31.29054 31.38848 31.42253 31.45432 31.49492 31.53650 41.47338 41.49276 41.50049 41.51054 41.56668</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="232">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="232">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="232">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   O  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="232">1.13244 0.85923 0.94810 0.93899 1.02234 1.14206 1.23271 0.25019 0.33769 0.40400 1.13233 0.85947 0.94249 0.92517 1.24828 1.02306 1.17169 0.47987 0.26672 0.40308 1.13234 0.85950 0.94573 0.90467 0.97523 1.32228 1.14303 0.23181 0.52475 0.39841 1.13254 0.85914 0.97795 0.85508 1.22212 1.03967 1.11388 0.39671 0.30242 0.32876 1.13256 0.85912 0.98093 0.85336 1.03210 1.11321 1.21807 0.23105 0.37071 0.41049 1.15925 0.83098 0.83236 0.71519 0.99801 1.05480 1.00394 0.17416 0.26419 0.18279 1.16002 0.82999 0.91458 0.75962 0.86470 0.97190 1.00951 0.26568 0.26606 0.01902 1.16002 0.83002 0.92182 0.74232 0.87696 1.04021 0.93105 0.24913 0.25354 -0.03934 1.15998 0.83004 0.91215 0.77039 1.01975 0.83857 0.98907 0.07197 0.11734 0.19707 1.16072 0.82932 0.97246 0.95108 0.74820 0.91456 0.94125 0.21908 0.26493 0.08264 1.16075 0.82930 0.97743 0.93072 0.73190 0.84883 1.01949 0.20486 0.19675 0.15085 1.15921 0.83104 0.83340 0.73162 0.99692 1.06854 1.04780 0.15831 0.27951 0.29351 1.17452 0.81378 0.75129 0.46196 0.75563 0.92826 0.81718 -0.05550 0.01337 -0.02029 1.17446 0.81404 0.74117 0.59652 0.84217 0.77083 0.93012 0.09430 -0.00064 0.21655 1.17424 0.81416 0.72597 0.63062 0.87384 0.94729 0.86994 0.07648 0.33421 0.09482 1.17447 0.81398 0.75529 0.56703 0.73447 0.83987 0.95120 -0.02179 0.06530 0.08930 1.17468 0.81350 0.77445 0.64736 0.91310 0.71959 0.89343 0.19554 0.12663 0.09261 1.17441 0.81411 0.74316 0.65430 0.77685 0.88546 0.92430 0.10138 0.15009 0.21891 1.17446 0.81438 0.79745 0.09857 0.84311 0.82921 0.83172 0.10543 0.09204 0.12199 1.17436 0.81425 0.77476 0.50753 0.84804 0.86782 0.89548 0.08785 0.17640 0.19778 1.17454 0.81421 0.79835 0.22297 0.86217 0.78740 0.84615 0.06876 0.12955 0.12841 0.51458 0.21891 0.50967 0.23040 0.50576 0.22514 0.50676 0.20621 0.49747 0.16374 0.51525 0.24893 0.51032 0.24480 0.48523 0.15720 0.47699 0.14954 0.47822 0.14776 0.50636 0.22006</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N N N N N N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.267733 -0.452164 -0.437753 -0.228275 -0.201605 -0.215670 -0.061061 0.034282 0.093677 -0.084246 -0.050880 -0.399860 0.359795 -0.179508 -0.541572 0.030875 -0.350889 -0.442981 0.291657 -0.344255 0.167493 0.266505 0.259927 0.269103 0.287032 0.338792 0.235815 0.244877 0.357567 0.373463 0.374013 0.273580</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">1.66361000e-01 9.36956702e-01 2.30390040e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4228 2.3815 5.8559</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3358</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.1562 -121.8353 -126.9543</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8018 -6.1794 9.5838</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.8410 6.4800 1.3610 -0.8018 -6.1794 9.5838</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-140.3956 13.9722 16.6629 -8.1506 63.9987 19.5473 43.5084 26.9501 26.4558 -21.0546</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6749.6300 -996.2135 -1492.8616 117.8640 129.6010 -176.4504 138.4174 68.8267 146.1928 -1199.9107 -1265.1459 -419.3424 -43.1744 44.4295 -141.4604</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">-1107.4821396</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.915E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.318E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.8295563,4.8177099,1.0118464,-0.5960974,-4.5942213,7.1253159</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11N7O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.166361 0.9369567 2.3039004</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.38675297"
                        y3="-0.31991859"
                        z3="-0.05516887">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000025386 0.000021896 0.000034831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007860 -0.000024065 0.000011130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026867 0.000009737 -0.000046834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004555 -0.000024736 -0.000003221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020099 -0.000010241 0.000004867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000038683 -0.000015677 -0.000001129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000043494 0.000065221 0.000028315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006025 0.000037075 0.000007561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000029419 0.000013845 -0.000010254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000030528 -0.000038333 -0.000012220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018640 0.000014659 -0.000044345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005126 -0.000005493 -0.000000561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001526 0.000025587 -0.000031640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020892 0.000052218 -0.000010110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000027546 -0.000021616 0.000009160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000067692 -0.000034675 -0.000009161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000031275 -0.000060893 -0.000007974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007428 -0.000035897 0.000012364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000014027 0.000017149 0.000019559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000034880 -0.000003886 -0.000014958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000039913 -0.000033716 0.000021085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001801 -0.000001576 -0.000001668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001098 0.000004958 -0.000012617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002265 0.000008277 -0.000003396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014944 0.000005027 -0.000001935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004923 0.000010449 0.000010138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008377 0.000009170 -0.000000941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005930 0.000016723 0.000007140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006292 0.000008947 -0.000007352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012225 0.000014576 0.000039458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004349 -0.000017392 0.000004676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010445 -0.000007318 0.000010033</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.21195306"
                        y3="2.00162886"
                        z3="1.44070938"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.99316229"
                        y3="-1.89011947"
                        z3="2.10739071"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.05089129"
                        y3="1.81791359"
                        z3="-1.84336572"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.60541538"
                        y3="-0.99317364"
                        z3="-0.63023963"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.85997898"
                        y3="0.4593747"
                        z3="0.08436746"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.45257018"
                        y3="-1.3081763"
                        z3="-0.69555758"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.52162376"
                        y3="0.80557402"
                        z3="-1.34014054"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.37851687"
                        y3="-0.47491395"
                        z3="0.96296571"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.55561304"
                        y3="-1.41315687"
                        z3="-1.91953648"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.77278773"
                        y3="0.35697797"
                        z3="-2.4555191"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.82339696"
                        y3="0.41046079"
                        z3="-1.23367315"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.60952666"
                        y3="-0.2867911"
                        z3="0.77827288"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.40575368"
                        y3="0.84090151"
                        z3="1.84430963"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.11032078"
                        y3="1.12578023"
                        z3="1.78368124"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.46529048"
                        y3="0.84346415"
                        z3="0.31438143"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.84757689"
                        y3="-0.01661366"
                        z3="-0.12762472"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.7070078"
                        y3="-1.68593236"
                        z3="1.44812606"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.53955238"
                        y3="0.96256819"
                        z3="-1.07003155"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.59226982"
                        y3="-0.94505003"
                        z3="0.74137391"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.44976403"
                        y3="-0.55256479"
                        z3="-0.39840651"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.73144766"
                        y3="0.48073317"
                        z3="2.83851604"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.35219692"
                        y3="2.15806806"
                        z3="2.08486948"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.66419569"
                        y3="0.41850854"
                        z3="2.42414707"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.24643009"
                        y3="1.68694448"
                        z3="-0.36166962"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.63050947"
                        y3="0.50839168"
                        z3="0.4482773"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.94137218"
                        y3="-1.75812934"
                        z3="2.23859809"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.49874995"
                        y3="-2.45565605"
                        z3="0.6811609"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.18742996"
                        y3="2.68748342"
                        z3="2.15296879"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.65403812"
                        y3="-2.13355367"
                        z3="1.40575294"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.34922244"
                        y3="0.74204018"
                        z3="-2.05036953"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.98043329"
                        y3="-1.67596372"
                        z3="1.45423398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.1401999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11N7O5/c10-14-7(15-11)9(3-17)4(18)1-6(21-9)16-8(20)13-5(19)2-12-16/h2,4,6-7,13,17-18H,1,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,14,21,16,17,19,13,10,11,9,12,7,8,6,3,2,5,4,1/E:(10,11)(14,15)/CRV:2.3,5.3,8.3,10.1,11.1,12.2,14.2,15.2,19.1,20.1/rA:32OOOO1O1NN2N2N2N1N1NCCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s6;s7;s8;;s1;s2s13;s14;s1s6s15;s7s8s13;s3s13;s4s6s12;s9;s5s12s20;s14;s15;s15;s16;s17;s18;s18;s2;s3;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2158</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000152475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H11N7O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.38675"
                        y3="-0.31992"
                        z3="-0.05517"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.21195"
                        y3="2.00163"
                        z3="1.44071"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.99316"
                        y3="-1.89012"
                        z3="2.10739"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.05089"
                        y3="1.81791"
                        z3="-1.84337"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.60542"
                        y3="-0.99317"
                        z3="-0.63024"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.85998"
                        y3="0.45938"
                        z3="0.08437"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.45257"
                        y3="-1.30818"
                        z3="-0.69556"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.52162"
                        y3="0.80557"
                        z3="-1.34014"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.37852"
                        y3="-0.47491"
                        z3="0.96297"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.55561"
                        y3="-1.41316"
                        z3="-1.91954"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.77279"
                        y3="0.35698"
                        z3="-2.45552"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.8234"
                        y3="0.41046"
                        z3="-1.23367"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.60953"
                        y3="-0.28679"
                        z3="0.77827"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.40575"
                        y3="0.8409"
                        z3="1.84431"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.11032"
                        y3="1.12578"
                        z3="1.78368"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.46529"
                        y3="0.84346"
                        z3="0.31438"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.84758"
                        y3="-0.01661"
                        z3="-0.12763"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.70701"
                        y3="-1.68593"
                        z3="1.44813"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.53955"
                        y3="0.96257"
                        z3="-1.07003"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.59227"
                        y3="-0.94505"
                        z3="0.74137"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.44976"
                        y3="-0.55257"
                        z3="-0.39841"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.73145"
                        y3="0.48073"
                        z3="2.83852"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.3522"
                        y3="2.15807"
                        z3="2.08487"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.6642"
                        y3="0.41851"
                        z3="2.42415"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.24643"
                        y3="1.68694"
                        z3="-0.36167"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.63051"
                        y3="0.50839"
                        z3="0.44828"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.94137"
                        y3="-1.75813"
                        z3="2.2386"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.49875"
                        y3="-2.45566"
                        z3="0.68116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.18743"
                        y3="2.68748"
                        z3="2.15297"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.65404"
                        y3="-2.13355"
                        z3="1.40575"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.34922"
                        y3="0.74204"
                        z3="-2.05037"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.98043"
                        y3="-1.67596"
                        z3="1.45423"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 7 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.1401999999999</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/C9H11N7O5/c10-14-7(15-11)9(3-17)4(18)1-6(21-9)16-8(20)13-5(19)2-12-16/h2,4,6-7,13,17-18H,1,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,14,21,16,17,19,13,10,11,9,12,7,8,6,3,2,5,4,1/E:(10,11)(14,15)/CRV:2.3,5.3,8.3,10.1,11.1,12.2,14.2,15.2,19.1,20.1/rA:32OOOO1O1NN2N2N2N1N1NCCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s6;s7;s8;;s1;s2s13;s14;s1s6s15;s7s8s13;s3s13;s4s6s12;s9;s5s12s20;s14;s15;s15;s16;s17;s18;s18;s2;s3;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9556.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=000152475-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000152475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="32">0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000289 0.000063 0.065118 0.027188</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">-8.699884e-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">1746.5906546935</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.386753"
                                 y3="-0.319919"
                                 z3="-0.055169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.211953"
                                 y3="2.001629"
                                 z3="1.440709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.993162"
                                 y3="-1.890119"
                                 z3="2.107391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.050891"
                                 y3="1.817914"
                                 z3="-1.843366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.605415"
                                 y3="-0.993174"
                                 z3="-0.63024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.859979"
                                 y3="0.459375"
                                 z3="0.084367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.45257"
                                 y3="-1.308176"
                                 z3="-0.695558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.521624"
                                 y3="0.805574"
                                 z3="-1.340141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.378517"
                                 y3="-0.474914"
                                 z3="0.962966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.555613"
                                 y3="-1.413157"
                                 z3="-1.919536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.772788"
                                 y3="0.356978"
                                 z3="-2.455519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.823397"
                                 y3="0.410461"
                                 z3="-1.233673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.609527"
                                 y3="-0.286791"
                                 z3="0.778273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.405754"
                                 y3="0.840902"
                                 z3="1.84431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.110321"
                                 y3="1.12578"
                                 z3="1.783681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.46529"
                                 y3="0.843464"
                                 z3="0.314381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.847577"
                                 y3="-0.016614"
                                 z3="-0.127625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.707008"
                                 y3="-1.685932"
                                 z3="1.448126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.539552"
                                 y3="0.962568"
                                 z3="-1.070032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.59227"
                                 y3="-0.94505"
                                 z3="0.741374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.449764"
                                 y3="-0.552565"
                                 z3="-0.398407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.731448"
                                 y3="0.480733"
                                 z3="2.838516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.352197"
                                 y3="2.158068"
                                 z3="2.084869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.664196"
                                 y3="0.418509"
                                 z3="2.424147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.24643"
                                 y3="1.686944"
                                 z3="-0.36167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.630509"
                                 y3="0.508392"
                                 z3="0.448277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.941372"
                                 y3="-1.758129"
                                 z3="2.238598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.49875"
                                 y3="-2.455656"
                                 z3="0.681161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.18743"
                                 y3="2.687483"
                                 z3="2.152969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.654038"
                                 y3="-2.133554"
                                 z3="1.405753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.349222"
                                 y3="0.74204"
                                 z3="-2.05037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.980433"
                                 y3="-1.675964"
                                 z3="1.454234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 7 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.1401999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11N7O5/c10-14-7(15-11)9(3-17)4(18)1-6(21-9)16-8(20)13-5(19)2-12-16/h2,4,6-7,13,17-18H,1,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,14,21,16,17,19,13,10,11,9,12,7,8,6,3,2,5,4,1/E:(10,11)(14,15)/CRV:2.3,5.3,8.3,10.1,11.1,12.2,14.2,15.2,19.1,20.1/rA:32OOOO1O1NN2N2N2N1N1NCCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s6;s7;s8;;s1;s2s13;s14;s1s6s15;s7s8s13;s3s13;s4s6s12;s9;s5s12s20;s14;s15;s15;s16;s17;s18;s18;s2;s3;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.310376 0.000000 3.733037 4.024979 0.000000 3.702713 5.384305 7.402733 0.000000 6.057232 8.623741 9.068333 4.691325 0.000000 2.382136 4.560575 5.758969 2.366058 4.080301 0.000000 3.284202 4.130082 2.899351 6.432572 9.063696 5.652937 0.000000 2.734147 3.042954 4.401657 4.710198 8.353934 4.620338 2.397934 0.000000 2.950820 5.237740 5.671635 3.638667 3.635900 1.383370 6.119363 5.563752 0.000000 3.835715 4.975684 4.093896 6.471361 9.260837 6.070473 1.232786 2.515472 6.663559 0.000000 3.451526 4.266146 5.090988 5.077100 8.680371 5.284320 2.516407 1.228165 6.238111 2.008350 0.000000 4.432571 6.790404 7.932267 2.344019 2.347320 2.365298 7.495530 6.358203 2.774309 7.631892 6.708608 0.000000 1.480169 2.457357 2.500332 4.970054 7.385003 3.616039 2.571422 2.552031 3.996748 3.511997 3.496430 5.835302 0.000000 2.448242 1.469741 3.169787 5.148000 7.657919 3.729340 3.906267 3.374484 4.102298 4.885613 4.537785 6.083032 1.565136 0.000000 2.391338 2.505533 4.339590 4.171370 6.364985 2.528451 4.976441 4.097308 2.894911 5.796472 5.184032 4.837669 2.442146 1.543799 0.000000 1.488625 3.126914 4.759018 2.849483 5.539534 1.464783 4.582484 3.414752 2.412306 5.123513 4.288842 3.723016 2.407808 2.416918 1.537709 0.000000 2.480504 2.633817 2.920019 5.504930 8.524046 4.736305 1.535154 1.500811 5.358310 2.379620 2.358867 6.775517 1.557695 2.588960 3.702339 3.451114 0.000000 2.422594 3.721979 1.459628 6.101857 7.633548 4.380134 2.790173 3.826961 4.288760 3.851350 4.532970 6.494019 1.554285 2.575385 3.364670 3.521662 2.563301 0.000000 3.352310 5.473597 6.988903 1.252378 3.663040 1.430965 6.418881 5.070809 2.495069 6.596724 5.523339 1.407074 4.710837 4.906489 3.751197 2.496667 5.555906 5.602584 0.000000 4.105837 6.546831 6.791691 4.085425 2.436472 2.324844 7.199056 6.691568 1.320351 7.641453 7.240812 2.406583 5.243411 5.420917 4.183146 3.627549 6.564205 5.397291 2.833445 0.000000 4.854259 7.367817 7.966506 3.669015 1.258337 2.822070 7.943937 7.164611 2.479804 8.193931 7.564670 1.420361 6.178205 6.423287 5.138980 4.281705 7.322005 6.526871 2.528956 1.479338 0.000000 3.289781 2.120819 2.783416 6.165562 8.248286 4.525941 4.318812 4.265100 4.617658 5.436309 5.396898 6.887958 2.201944 1.106456 2.218305 3.365782 3.207973 2.574533 5.809505 5.896850 7.053563 0.000000 3.356520 2.648449 5.251643 4.293285 6.700630 3.026710 5.849946 4.671058 3.506741 6.637762 5.798671 5.110389 3.396011 2.209793 1.102196 2.208076 4.456784 4.407051 4.020839 4.683203 5.504929 2.779031 0.000000 2.792271 3.427193 4.336631 4.700311 5.978108 2.627953 5.446261 4.946628 2.423252 6.326877 5.968902 4.833246 2.894161 2.190735 1.103271 2.161310 4.362731 3.317212 4.002780 3.642065 4.820822 2.432012 1.799588 0.000000 2.126585 3.064514 5.420941 2.338516 5.997823 2.075913 4.771250 3.065345 3.312716 5.147145 3.907517 3.896728 2.939333 2.883027 2.221702 1.102907 3.539741 4.297392 2.506971 4.397584 4.762853 3.950713 2.493732 3.089374 0.000000 3.385485 2.286259 2.985251 6.264566 9.419140 5.502753 2.154052 2.125178 6.110662 3.050328 3.031607 7.641941 2.196721 2.647453 4.019736 4.111663 1.104661 3.084576 6.370337 7.373394 8.193492 3.052940 4.611053 4.728280 4.132270 0.000000 2.763588 4.048059 2.060213 6.197108 7.188589 4.172002 3.888167 4.677301 3.780944 4.923753 5.464659 6.281916 2.178030 2.669471 3.103214 3.528398 3.502214 1.102840 5.519607 4.843210 6.121399 2.448801 4.127172 2.711094 4.476695 3.946369 0.000000 2.517954 4.577440 2.141782 6.102179 7.370739 4.487163 2.651316 3.970838 4.363021 3.475790 4.401459 6.340857 2.173862 3.496978 4.078154 3.856964 2.902136 1.106382 5.573044 5.310748 6.338142 3.651124 5.165545 3.997144 4.614573 3.658444 1.795223 0.000000 4.142798 0.989096 4.648196 5.889839 9.056595 5.062124 5.067541 3.981844 5.680205 5.939063 5.197313 7.265275 3.327171 2.028829 2.802668 3.717221 3.598478 4.455824 5.975569 6.970856 7.814075 2.355343 2.595115 3.654251 3.639802 3.120399 4.617733 5.393735 0.000000 4.012321 4.379563 0.994140 7.662708 9.548990 6.234880 2.266571 4.178608 6.272070 3.403852 4.678544 8.327702 2.825649 3.754264 4.993645 5.198326 2.735519 1.998271 7.353641 7.373122 8.451398 3.547345 5.910088 5.118329 5.738784 2.810194 2.862365 2.296530 5.094278 0.000000 5.247670 7.538117 8.838882 2.546111 2.570167 3.291403 8.179661 6.907748 3.800638 8.194413 7.143910 1.026368 6.675807 6.949680 5.728480 4.548325 7.487751 7.403543 2.069928 3.348594 2.101212 7.806666 5.922968 5.805634 4.536238 8.365042 7.255100 7.203145 8.011281 9.179651 0.000000 4.815545 7.202119 7.007389 5.177304 2.729799 3.306438 7.746380 7.499554 2.061553 8.260955 8.063809 3.406270 5.799515 5.958002 4.789162 4.472473 7.202600 5.687453 3.925546 1.092280 2.216884 6.260444 5.316164 4.040418 5.343167 7.981842 4.984590 5.588113 7.587518 7.648326 4.273757 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H11N7O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.419773"
                                 y3="0.048771"
                                 z3="-0.320342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.246751"
                                 y3="-0.560256"
                                 z3="2.372209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.27351"
                                 y3="-2.20919"
                                 z3="-1.15302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.262715"
                                 y3="2.123326"
                                 z3="1.166456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.558684"
                                 y3="-0.156675"
                                 z3="-1.272133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.843185"
                                 y3="-0.079804"
                                 z3="0.412507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.466166"
                                 y3="0.675196"
                                 z3="-1.375359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.380524"
                                 y3="1.792785"
                                 z3="0.447403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.238986"
                                 y3="-1.229151"
                                 z3="-0.24784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.471021"
                                 y3="1.825313"
                                 z3="-1.81917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.558984"
                                 y3="2.757274"
                                 z3="-0.291719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.905608"
                                 y3="0.980252"
                                 z3="-0.053671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.705132"
                                 y3="-0.622702"
                                 z3="-0.023904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.53597"
                                 y3="-1.346089"
                                 z3="1.353683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.007897"
                                 y3="-1.352167"
                                 z3="1.573392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.454892"
                                 y3="-0.060443"
                                 z3="0.879258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.847686"
                                 y3="0.435549"
                                 z3="0.009108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.927935"
                                 y3="-1.643953"
                                 z3="-1.17421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.641552"
                                 y3="1.099426"
                                 z3="0.55281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.442227"
                                 y3="-1.263442"
                                 z3="-0.790392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.41094"
                                 y3="-0.145908"
                                 z3="-0.756399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.96158"
                                 y3="-2.365827"
                                 z3="1.296819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.258754"
                                 y3="-1.374876"
                                 z3="2.642606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.454366"
                                 y3="-2.213957"
                                 z3="1.06267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.335798"
                                 y3="0.841645"
                                 z3="1.502521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.64923"
                                 y3="0.105787"
                                 z3="0.693989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.236003"
                                 y3="-2.491951"
                                 z3="-1.038616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.694406"
                                 y3="-1.145491"
                                 z3="-2.13394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.248176"
                                 y3="-1.051873"
                                 z3="3.230475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.884324"
                                 y3="-1.544059"
                                 z3="-1.568738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.514049"
                                 y3="1.803441"
                                 z3="0.021096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.73231"
                                 y3="-2.185324"
                                 z3="-1.299371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 7 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.1401999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11N7O5/c10-14-7(15-11)9(3-17)4(18)1-6(21-9)16-8(20)13-5(19)2-12-16/h2,4,6-7,13,17-18H,1,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,14,21,16,17,19,13,10,11,9,12,7,8,6,3,2,5,4,1/E:(10,11)(14,15)/CRV:2.3,5.3,8.3,10.1,11.1,12.2,14.2,15.2,19.1,20.1/rA:32OOOO1O1NN2N2N2N1N1NCCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s6;s7;s8;;s1;s2s13;s14;s1s6s15;s7s8s13;s3s13;s4s6s12;s9;s5s12s20;s14;s15;s15;s16;s17;s18;s18;s2;s3;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5536586 0.1815521 0.1708431</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= 11026 NPrTT= 57765 LenC2= 9635 LenP2D= 31418.</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= 232 RedAO= T EigKep= 2.10D-03 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32.</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">-1107.08216045793</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.98813177809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.094028679844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.80766447684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.180467301247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.02842468493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.220760208088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.41222019818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.383795513252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38604644963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026173748555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.47236972893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086323279302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48067257226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008302843329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48181782194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001145249681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48204891859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231096655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48212468138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075762789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48213526235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010580964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48217101091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035748565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48213116372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039847194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48217340565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042241929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48217528237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001876729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48217533786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48217539439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48217540943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48217541067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48217541074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48217541075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.48217541074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1107.48217541</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.102813461436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.084634056858e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.127747765318e+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=371779100.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      184642 IEndB=      184642 NGot=  2818572288 MDV=  2453117741</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2453117741 LenY=  2453063476</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=  27028 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 2818571732 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=371604131.</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= 27028 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.21D-14 1.01D-09 XBig12= 3.70D+02 8.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 3.59D+02 4.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 2.01D+00 1.58D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 1.66D-03 4.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 4.52D-07 8.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 2.90D-11 5.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 6.77D-15 1.44D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 497 with 99 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 161.56 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">194.137 -2.940 156.081 -10.381 8.380 134.475</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">349.757 -2.906 337.197 -28.550 41.255 295.287</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">PT2374.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 10:15:51 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.80232 -18.79885 -18.78511 -18.78390 -18.77772 -14.11975 -14.10082 -14.09342 -14.09195 -14.08782 -14.08522 -14.08405 -10.08096 -10.05368 -10.02250 -10.00809 -10.00709 -9.99719 -9.98502 -9.97017 -9.93915 -1.03664 -1.02838 -0.99520 -0.99172 -0.97661 -0.96854 -0.96263 -0.94727 -0.89279 -0.83386 -0.77612 -0.74760 -0.70972 -0.68356 -0.65839 -0.62905 -0.60765 -0.59463 -0.56799 -0.56555 -0.54146 -0.50741 -0.50205 -0.49157 -0.48236 -0.47797 -0.46924 -0.46528 -0.44621 -0.43428 -0.41854 -0.41378 -0.41137 -0.40264 -0.39501 -0.38724 -0.37954 -0.37520 -0.36919 -0.36685 -0.35779 -0.34823 -0.33851 -0.32835 -0.32336 -0.31538 -0.30564 -0.29857 -0.27905 -0.26903 -0.26345 -0.25848 -0.25390 -0.24684 -0.23515 -0.21070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.13167 -0.11631 -0.09197 -0.07318 -0.07208 -0.00110 0.00939 0.01621 0.03894 0.04349 0.05117 0.06113 0.06608 0.08106 0.08533 0.09522 0.09798 0.10721 0.11218 0.11361 0.12093 0.13042 0.13329 0.13964 0.14955 0.15942 0.16730 0.17100 0.18036 0.19509 0.19904 0.21792 0.22041 0.22182 0.23699 0.24499 0.24851 0.25896 0.26760 0.27567 0.28216 0.29622 0.29963 0.30247 0.30853 0.31607 0.31900 0.32430 0.32900 0.33925 0.34659 0.35772 0.35815 0.36897 0.38399 0.39309 0.39985 0.41871 0.42462 0.42948 0.44458 0.45322 0.46949 0.47507 0.48138 0.49073 0.50152 0.51238 0.52040 0.52408 0.53455 0.53666 0.54802 0.55665 0.57273 0.57974 0.60568 0.62585 0.63059 0.63705 0.64402 0.66093 0.66942 0.67516 0.68317 0.70310 0.72788 0.73227 0.74431 0.75513 0.76714 0.77069 0.77609 0.79144 0.80247 0.80840 0.83806 0.85008 0.86134 0.87660 0.89271 0.91261 0.92282 0.93449 0.95181 0.95665 0.96500 1.00990 1.03018 1.03225 1.05261 1.05674 1.07038 1.10611 1.11547 1.13459 1.15048 1.17150 1.17646 1.21238 1.27081 1.28231 1.31269 1.32234 1.36945 1.42295 1.44394 1.46005 1.50995 1.62213 1.64665 1.67320 1.73644 1.82846 22.28823 22.34437 22.38848 22.49555 22.52124 22.54437 22.57320 22.62055 22.63854 31.22347 31.29054 31.38847 31.42253 31.45432 31.49491 31.53649 41.47338 41.49276 41.50049 41.51054 41.56668</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N N N N N N C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.267784 -0.452195 -0.437760 -0.228190 -0.201616 -0.215681 -0.061091 0.034238 0.093743 -0.084242 -0.050956 -0.399793 0.359849 -0.179635 -0.541523 0.030815 -0.350652 -0.442902 0.291399 -0.344261 0.167559 0.266533 0.259937 0.269085 0.287072 0.338770 0.235794 0.244860 0.357577 0.373467 0.374010 0.273571</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O N N N N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.267784 -0.094617 -0.064292 -0.228190 -0.201616 -0.215681 -0.061091 0.034238 0.093743 -0.084242 -0.050956 -0.025783 0.359849 0.086898 -0.012501 0.317888 -0.011881 0.037752 0.291399 -0.070689 0.167559</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">1.84121819e-02 -1.95597046e+00 1.54497570e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.94136575e+02 -2.94017464e+00 1.56080719e+02 -1.03811102e+01 8.38015619e+00 1.34474757e+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">-2.8843 -0.0001 0.0004 0.0005 3.7683 10.0812 20.1929 38.0315 40.2459</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">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="90">19.8677 38.0249 40.2404 62.7163 73.1806 103.2223 116.2637 139.6818 156.0690 162.3626 181.2056 224.0910 237.0431 251.3372 260.2817 284.1413 296.9605 333.6574 358.2417 370.7913 379.4101 435.2833 441.8080 481.6833 484.4773 498.1668 522.6792 537.2331 542.5489 595.6267 625.3870 635.7098 693.0858 704.5458 712.5805 725.7326 744.3107 765.2526 778.4282 787.0211 824.0691 851.4368 865.1659 881.8780 894.7302 933.6034 941.9754 963.5666 994.9342 1014.2897 1023.1280 1045.3173 1076.5765 1085.7039 1128.2721 1155.5951 1174.5648 1185.2657 1200.4759 1208.9671 1240.0553 1253.6224 1265.7181 1298.4943 1303.3931 1315.5060 1323.5539 1339.9455 1357.4241 1363.5293 1381.6871 1393.0166 1453.1550 1465.6402 1538.4931 1624.6940 1645.5203 1652.7753 1669.7129 3009.7904 3014.8330 3036.0206 3061.5143 3068.6988 3086.9859 3105.2981 3191.3540 3512.2640 3512.8880 3583.7772</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">8.8692 7.7150 11.3759 7.7767 5.1175 8.1848 5.0409 7.1974 5.9902 8.1560 6.7708 8.1200 4.1947 5.0284 1.4030 5.0005 6.2971 4.6391 6.5140 10.5601 6.1957 6.2589 3.7360 6.4151 5.9027 5.2538 2.9681 2.6252 1.9083 5.7497 4.4347 5.9866 5.3414 3.3094 5.1257 6.3227 9.4121 12.4151 2.1039 4.7501 3.9980 2.8953 1.4308 3.1539 5.2160 2.5624 3.6147 2.8178 3.7037 3.7808 3.7328 2.9545 2.5109 1.8870 2.9665 1.2801 2.0746 2.0465 1.3202 1.4653 4.0303 1.5503 1.7099 1.3715 1.5303 2.2572 1.7264 1.2650 1.1618 1.6234 1.3628 1.5579 1.0955 1.0827 10.4433 12.3836 7.5715 12.7733 7.6444 1.0605 1.0835 1.0633 1.0835 1.0874 1.1055 1.1039 1.0935 1.0772 1.0656 1.0667</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0021 0.0066 0.0109 0.0180 0.0161 0.0514 0.0401 0.0827 0.0860 0.1267 0.1310 0.2402 0.1389 0.1872 0.0560 0.2379 0.3272 0.3043 0.4925 0.8554 0.5255 0.6987 0.4297 0.8770 0.8163 0.7682 0.4777 0.4464 0.3310 1.2018 1.0219 1.4254 1.5117 0.9679 1.5335 1.9620 3.0722 4.2836 0.7511 1.7335 1.5996 1.2366 0.6310 1.4451 2.4602 1.3159 1.8897 1.5414 2.1601 2.2917 2.3022 1.9021 1.7146 1.3106 2.2250 1.0072 1.6863 1.6939 1.1210 1.2618 3.6515 1.4355 1.6139 1.3625 1.5317 2.3015 1.7819 1.3382 1.2612 1.7783 1.5329 1.7811 1.3630 1.3703 14.5639 19.2592 12.0791 20.5580 12.5568 5.6600 5.8026 5.7743 5.9837 6.0334 6.2072 6.2716 6.5617 7.8296 7.7474 8.0719</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.0290 0.2222 0.7639 1.2756 0.4102 0.8260 13.8993 1.6372 0.0283 7.1856 3.5119 0.5740 21.4613 4.1887 137.2517 2.1912 2.8362 16.0906 1.9118 19.0591 13.7083 2.5392 13.9350 12.9369 21.3175 10.7097 7.5432 25.1868 172.7179 17.4797 4.0577 13.4699 1.4088 21.2350 15.2048 5.4623 11.7084 16.9859 77.1398 59.8460 0.7741 32.1250 29.9864 22.5482 128.1621 27.1900 8.0916 96.2330 194.8808 8.4987 23.6473 40.1671 19.5748 39.1148 26.2415 29.1952 14.8077 33.1465 23.4550 22.1066 83.1321 50.4134 59.8269 14.8343 37.6759 126.8245 27.3792 25.6707 28.0566 1.5030 2.7979 40.1016 16.2775 10.6398 15.4505 60.8582 368.6323 50.8001 457.9654 20.3707 14.4005 13.5231 11.1077 0.9325 20.8812 6.0733 0.0679 66.5987 30.4498 15.1564</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,14,21,16,17,19,13,10,11,9,12,7,8,6,3,2,5,4,1/E:(10,11)(14,15)/CRV:2.3,5.3,8.3,10.1,11.1,12.2,14.2,15.2,19.1,20.1/rA:32OOOO1O1NN2N2N2N1N1NCCCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s6;s7;s8;;s1;s2s13;s14;s1s6s15;s7s8s13;s3s13;s4s6s12;s9;s5s12s20;s14;s15;s15;s16;s17;s18;s18;s2;s3;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
