<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-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="0.4692"
                        y3="1.6567"
                        z3="-2.2510"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.3987"
                        y3="2.8124"
                        z3="-0.3020"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.8858"
                        y3="0.2918"
                        z3="1.6906"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.5298"
                        y3="-2.9735"
                        z3="0.2699"/>
                  <atom elementType="O" id="a5" x3="4.4762" y3="0.6177" z3="0.1376"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.9771"
                        y3="0.4041"
                        z3="-0.5768"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.5631"
                        y3="-2.5270"
                        z3="-1.6715"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.1682"
                        y3="-1.2349"
                        z3="0.2781"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.0992"
                        y3="-0.0314"
                        z3="-0.2305"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3049"
                        y3="0.3732"
                        z3="-0.2455"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9275"
                        y3="0.3565"
                        z3="1.1606"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.9006"
                        y3="0.9281"
                        z3="0.5292"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.2396"
                        y3="-1.3736"
                        z3="0.3340"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3815"
                        y3="0.8261"
                        z3="1.2615"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.3944"
                        y3="1.7421"
                        z3="-0.8964"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.3429"
                        y3="0.5074"
                        z3="0.4655"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.4022"
                        y3="-2.3255"
                        z3="-0.4743"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.3601"
                        y3="-0.0503"
                        z3="0.5209"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.9013"
                        y3="-0.2839"
                        z3="-0.8904"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8985"
                        y3="-0.6467"
                        z3="1.5965"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.3759"
                        y3="1.0099"
                        z3="1.8447"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.8850"
                        y3="1.9410"
                        z3="0.1147"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.6236"
                        y3="0.9949"
                        z3="1.5862"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.2650"
                        y3="-1.7510"
                        z3="0.2350"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.0001"
                        y3="-1.4449"
                        z3="1.4004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4764"
                        y3="1.8509"
                        z3="0.8888"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.6894"
                        y3="0.8316"
                        z3="2.3137"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.5257"
                        y3="2.5420"
                        z3="-2.6699"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.8308"
                        y3="0.0351"
                        z3="1.6319"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.0567"
                        y3="-3.6013"
                        z3="-0.2693"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.1010"
                        y3="0.0382"
                        z3="-0.3484"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 1 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.09819999999985</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/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5,11,13,15,17H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,13,10,18,16,17,15,9,5,8,3,6,4,7,1,2/E:(3,4)(7,8)(13,15)(14,16)/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:31OO1OOOO1O1O1NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s9;s11;s1s2s10;s3s6s12;s4s7s13;s5s8s14;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s3;s4;s5;/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-17301.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=000100909.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000100909</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">15 28 15 16 29 17 30 18 31 16 17 18 10 12 13 11 15 19 14 20 21 16 22 23 17 24 25 18 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3593 0.981 1.2243 1.3572 0.981 1.3573 0.9811 1.356 0.981 1.2244 1.2247 1.2244 1.4613 1.4629 1.4628 1.5379 1.5184 1.097 1.5313 1.0942 1.0951 1.5038 1.0945 1.0947 1.5036 1.0971 1.0953 1.5081 1.0946 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">15 16 17 18 10 10 12 9 9 9 11 11 15 10 10 10 14 14 20 9 9 9 16 16 22 9 9 9 17 17 24 11 11 11 18 18 26 1 1 2 3 3 6 4 4 7 5 5 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 4 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">28 29 30 31 12 13 13 11 15 19 15 19 19 14 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 2 10 10 6 12 12 7 13 13 8 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">111.8379 111.8933 111.8967 111.9156 110.4937 110.5011 110.4156 112.1236 108.0983 111.2583 112.2018 108.1139 104.8311 116.1889 111.3134 111.1479 106.2652 104.7228 106.549 108.6592 113.7347 113.7549 104.8641 107.4973 107.7925 108.6618 111.7468 114.4853 104.7289 111.1257 105.6543 113.9279 110.3043 109.3567 108.7003 106.9775 107.3219 122.5844 111.9489 125.4666 123.2151 112.9459 123.8102 123.206 112.9491 123.8163 123.3372 112.7452 123.9145</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">28 28 29 29 30 30 31 31 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 9 9 9 15 15 15 19 19 19 9 9 11 11 19 19 10 10 10 20 20 20 21 21 21 9 9 22 22 23 23 9 9 24 24 25 25 11 11 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 3 3 4 4 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">15 15 16 16 17 17 18 18 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">2 10 6 12 7 13 8 14 11 15 19 11 15 19 16 22 23 16 22 23 17 24 25 17 24 25 14 20 21 14 20 21 14 20 21 1 2 1 2 1 2 18 26 27 18 26 27 18 26 27 3 6 3 6 3 6 4 7 4 7 4 7 5 8 5 8 5 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">0.0376 179.9207 0.7916 178.9038 0.9021 179.0228 -0.2015 -179.5841 64.1928 -60.0013 -174.59 -58.3091 177.4968 62.9081 177.4514 61.0758 -62.8567 -59.9967 -176.3723 59.6952 -57.4522 -172.5167 67.4251 -179.9998 64.9357 -55.1225 -177.3457 60.8563 -57.7472 -55.4677 -177.2657 64.1308 59.6444 -62.1536 179.2428 -85.4194 94.4596 150.4334 -29.6876 33.3398 -146.7812 -64.0441 58.5156 176.3209 60.3882 -177.052 -59.2468 172.9357 -64.5045 53.3007 121.7392 -60.1616 -116.3117 61.7875 -1.7826 176.3166 121.7392 -60.1534 -118.7136 59.3938 -5.0931 173.0143 153.9221 -25.4564 30.4875 -148.891 -85.1069 95.5146</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">157</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9045 NPrTT= 46777 LenC2= 8158 LenP2D= 26751.</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= 206 RedAO= T EigKep= 2.15D-03 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 29 out of a maximum of 157</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="87">0.00064 0.00077 0.00200 0.00219 0.00353 0.00448 0.00683 0.00875 0.01059 0.01561 0.02180 0.02267 0.02309 0.02364 0.03640 0.03817 0.03939 0.04022 0.04334 0.04481 0.04763 0.04975 0.05297 0.05405 0.05640 0.05813 0.06488 0.06532 0.06642 0.08420 0.09401 0.10161 0.10298 0.12276 0.12992 0.13493 0.13627 0.15615 0.16012 0.16062 0.16172 0.16596 0.18724 0.20358 0.21333 0.22199 0.22828 0.23712 0.24072 0.24604 0.24805 0.24996 0.25386 0.25914 0.26794 0.28027 0.28265 0.29417 0.31026 0.31819 0.32186 0.32532 0.32844 0.33725 0.33997 0.34100 0.34213 0.34263 0.34340 0.34402 0.34671 0.36377 0.38301 0.40589 0.42036 0.46866 0.50786 0.51207 0.51243 0.51279 0.52388 0.53023 0.53839 0.88724 0.92261 0.93008 0.93543</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.82670524D-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">0.00133948 0.00000114 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000074 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="147">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="147">2.65583 1.88267 2.35984 2.65433 1.88100 2.64779 1.88096 2.64274 1.88208 2.35609 2.35799 2.36793 2.78423 2.76615 2.77373 2.98200 2.89171 2.08322 2.91008 2.09087 2.09030 2.88388 2.08454 2.11337 2.88276 2.08135 2.10989 2.86763 2.08925 2.09195 1.90590 1.90580 1.90593 1.91001 2.04481 2.00132 2.02544 1.99909 1.94237 1.85604 1.91909 1.89141 1.84784 1.98614 1.86530 1.92655 1.89981 1.91068 1.87128 1.97394 1.90043 2.00264 1.85450 1.85797 1.86585 1.97194 1.90963 1.98635 1.86209 1.85253 1.87468 1.95715 1.94307 1.94023 1.88930 1.87470 1.85490 2.11998 1.92324 2.23931 2.13493 1.90647 2.24157 2.13565 1.91169 2.23534 2.12756 1.94175 2.21383 -0.03106 -3.13698 -0.01970 -3.14053 0.00985 -3.10019 0.01279 -3.13717 1.00137 -1.18885 3.08991 -1.46205 2.63092 0.62649 2.66479 0.60748 -1.48237 -1.16428 3.06161 0.97175 -1.22521 2.98625 0.88921 2.58680 0.51507 -1.58197 2.64516 0.54755 -1.48181 -1.43567 2.74990 0.72054 0.57649 -1.52112 2.73270 -2.73624 0.44413 1.31287 -1.78994 -0.72673 2.45365 -1.24498 0.87475 2.93924 0.83307 2.95280 -1.26589 2.87339 -1.29006 0.77443 -3.04399 0.12002 -0.96004 2.20396 1.02439 -2.09480 -2.91749 0.25796 -0.81835 2.35710 1.17708 -1.93066 3.10741 -0.04306 0.95710 -2.19337 -1.03914 2.09357</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="147">0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00004 -0.00005 0.00002 0.00005 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="147">0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00006 0.00004 -0.00001 0.00001 0.00021 0.00021 0.00025 -0.00003 -0.00007 -0.00002 0.00001 0.00002 -0.00012 0.00005 0.00002 -0.00014 0.00000 0.00003 -0.00005 0.00003 0.00002 -0.00001 -0.00008 -0.00001 0.00004 -0.00037 0.00001 -0.00048 0.00030 -0.00007 0.00010 -0.00034 -0.00012 0.00014 -0.00028 0.00023 0.00005 0.00016 -0.00015 0.00003 0.00006 -0.00015 -0.00013 0.00004 0.00009 0.00010 0.00011 -0.00021 -0.00010 0.00007 0.00003 0.00011 0.00016 -0.00002 -0.00014 0.00014 -0.00006 -0.00009 0.00004 -0.00007 0.00001 -0.00004 0.00001 0.00003 -0.00006 0.00001 0.00006 0.00006 -0.00004 -0.00002 -0.00021 0.00012 0.00014 0.00020 0.00043 0.00007 0.00002 -0.00001 -0.00067 -0.00039 -0.00057 0.00066 0.00094 0.00076 0.00063 0.00064 0.00070 -0.00053 -0.00052 -0.00046 0.00085 0.00083 0.00090 0.00212 0.00210 0.00217 -0.00025 -0.00044 -0.00062 -0.00039 -0.00058 -0.00077 -0.00048 -0.00067 -0.00085 0.00024 0.00061 0.00017 0.00053 0.00041 0.00077 0.00024 0.00053 0.00031 0.00047 0.00075 0.00053 0.00050 0.00078 0.00057 0.00057 0.00064 0.00045 0.00052 0.00063 0.00069 -0.00002 -0.00039 -0.00016 -0.00054 0.00002 -0.00036 -0.00061 -0.00063 -0.00079 -0.00082 -0.00073 -0.00075</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="147">0.00000 0.00001 -0.00001 -0.00006 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00010 0.00009 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00005 0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00010 0.00005 0.00003 -0.00018 -0.00009 -0.00013 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00005 -0.00002 0.00000 -0.00006 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 0.00006 0.00002 0.00000 0.00000 -0.00009 0.00008 -0.00007 0.00009 -0.00002 0.00005 0.00004 -0.00001 0.00000 -0.00006 -0.00001 -0.00005 0.00008 -0.00002 -0.00008 0.00007 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00008 0.00003 -0.00003 -0.00012 0.00006 0.00002 0.00000 -0.00003 -0.00023 -0.00023 -0.00023 0.00036 0.00036 0.00036 0.00086 0.00081 0.00086 0.00028 0.00023 0.00028 -0.00024 -0.00010 -0.00006 0.00036 0.00051 0.00054 0.00029 0.00034 0.00036 0.00026 0.00032 0.00034 0.00031 0.00036 0.00038 0.00055 0.00049 0.00058 0.00052 0.00054 0.00048 0.00006 0.00012 0.00011 0.00002 0.00008 0.00008 0.00000 0.00006 0.00006 0.00035 0.00025 0.00035 0.00025 0.00038 0.00028 0.00008 0.00004 -0.00008 -0.00011 -0.00009 -0.00013 -0.00041 -0.00045 -0.00049 -0.00052 -0.00044 -0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="147">0.00002 0.00000 0.00001 -0.00006 0.00002 -0.00005 0.00000 -0.00004 -0.00001 0.00008 0.00002 -0.00003 0.00003 0.00031 0.00030 0.00025 -0.00004 -0.00007 -0.00005 0.00001 0.00001 -0.00017 0.00005 -0.00002 -0.00016 -0.00001 0.00004 -0.00004 0.00000 0.00005 0.00000 0.00001 0.00004 0.00007 -0.00055 -0.00008 -0.00060 0.00027 -0.00009 0.00009 -0.00031 -0.00011 0.00015 -0.00023 0.00021 0.00004 0.00010 -0.00012 0.00002 0.00006 -0.00018 -0.00017 0.00010 0.00012 0.00010 0.00011 -0.00030 -0.00002 0.00001 0.00012 0.00009 0.00020 0.00002 -0.00016 0.00014 -0.00012 -0.00010 -0.00001 0.00001 -0.00001 -0.00012 0.00007 0.00004 -0.00007 0.00000 0.00009 0.00003 -0.00004 0.00001 -0.00013 0.00015 0.00011 0.00008 0.00048 0.00010 0.00002 -0.00004 -0.00090 -0.00062 -0.00081 0.00102 0.00130 0.00111 0.00149 0.00145 0.00156 -0.00026 -0.00029 -0.00019 0.00060 0.00073 0.00084 0.00248 0.00261 0.00272 0.00003 -0.00009 -0.00026 -0.00013 -0.00026 -0.00042 -0.00018 -0.00030 -0.00047 0.00079 0.00110 0.00074 0.00105 0.00094 0.00125 0.00030 0.00064 0.00042 0.00049 0.00083 0.00061 0.00050 0.00084 0.00062 0.00092 0.00089 0.00079 0.00077 0.00101 0.00098 0.00006 -0.00035 -0.00024 -0.00065 -0.00007 -0.00049 -0.00102 -0.00108 -0.00128 -0.00134 -0.00117 -0.00123</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="147">2.65585 1.88267 2.35985 2.65427 1.88101 2.64774 1.88096 2.64270 1.88207 2.35617 2.35801 2.36790 2.78427 2.76646 2.77404 2.98226 2.89167 2.08315 2.91004 2.09089 2.09032 2.88371 2.08458 2.11335 2.88260 2.08133 2.10993 2.86759 2.08924 2.09200 1.90590 1.90581 1.90597 1.91007 2.04426 2.00124 2.02483 1.99936 1.94228 1.85614 1.91878 1.89131 1.84799 1.98591 1.86551 1.92659 1.89990 1.91056 1.87130 1.97400 1.90026 2.00247 1.85459 1.85808 1.86595 1.97204 1.90933 1.98633 1.86210 1.85265 1.87477 1.95735 1.94309 1.94008 1.88944 1.87458 1.85480 2.11997 1.92325 2.23930 2.13481 1.90654 2.24162 2.13558 1.91169 2.23543 2.12759 1.94171 2.21384 -0.03120 -3.13683 -0.01959 -3.14044 0.01034 -3.10009 0.01281 -3.13721 1.00048 -1.18947 3.08910 -1.46102 2.63222 0.62760 2.66627 0.60893 -1.48082 -1.16453 3.06131 0.97156 -1.22461 2.98698 0.89004 2.58928 0.51768 -1.57925 2.64519 0.54746 -1.48207 -1.43580 2.74965 0.72012 0.57632 -1.52142 2.73224 -2.73545 0.44523 1.31362 -1.78888 -0.72579 2.45490 -1.24468 0.87539 2.93966 0.83356 2.95363 -1.26528 2.87389 -1.28922 0.77505 -3.04307 0.12090 -0.95925 2.20473 1.02539 -2.09382 -2.91742 0.25761 -0.81859 2.35644 1.17700 -1.93114 3.10639 -0.04415 0.95583 -2.19471 -1.04031 2.09234</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">0.000047 0.000014 0.005697 0.001340</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">-1.062286e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">15 28 15 16 29 17 30 18 31 16 17 18 10 12 13 11 15 19 14 20 21 16 22 23 17 24 25 18 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4054 0.9963 1.2488 1.4046 0.9954 1.4011 0.9954 1.3985 0.996 1.2468 1.2478 1.2531 1.4734 1.4638 1.4678 1.578 1.5302 1.1024 1.54 1.1064 1.1061 1.5261 1.1031 1.1183 1.5255 1.1014 1.1165 1.5175 1.1056 1.107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">15 16 17 18 10 10 12 9 9 9 11 11 15 10 10 10 14 14 20 9 9 9 16 16 22 9 9 9 17 17 24 11 11 11 18 18 26 1 1 2 3 3 6 4 4 7 5 5 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 4 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">28 29 30 31 12 13 13 11 15 19 15 19 19 14 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 2 10 10 6 12 12 7 13 13 8 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">109.2003 109.1943 109.2018 109.4352 117.1588 114.667 116.0489 114.5395 111.2895 106.3435 109.9555 108.37 105.8732 113.7972 106.8739 110.3831 108.8508 109.4738 107.2164 113.0985 108.8869 114.7426 106.2549 106.4537 106.9051 112.9836 109.4138 113.8095 106.6901 106.1421 107.4112 112.1365 111.3299 111.1672 108.249 107.4124 106.278 121.466 110.1936 128.3033 122.3223 109.2326 128.4325 122.3637 109.5318 128.0757 121.9004 111.2544 126.8433</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">28 28 29 29 30 30 31 31 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 9 9 9 15 15 15 19 19 19 9 9 11 11 19 19 10 10 10 20 20 20 21 21 21 9 9 22 22 23 23 9 9 24 24 25 25 11 11 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 3 3 4 4 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">15 15 16 16 17 17 18 18 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">2 10 6 12 7 13 8 14 11 15 19 11 15 19 16 22 23 16 22 23 17 24 25 17 24 25 14 20 21 14 20 21 14 20 21 1 2 1 2 1 2 18 26 27 18 26 27 18 26 27 3 6 3 6 3 6 4 7 4 7 4 7 5 8 5 8 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-1.7799 -179.7356 -1.129 -179.9388 0.5646 -177.6276 0.7328 -179.7468 57.3744 -68.1159 177.0387 -83.7691 150.7406 35.8952 152.6811 34.8063 -84.9337 -66.7081 175.4171 55.677 -70.1995 171.0993 50.9477 148.2127 29.5115 -90.6401 151.5566 31.3724 -84.9015 -82.258 157.5578 41.2839 33.0305 -87.1536 156.5725 -156.7752 25.4468 75.2221 -102.5558 -41.6384 140.5837 -71.332 50.1194 168.406 47.7317 169.1831 -72.5303 164.6333 -73.9152 44.3713 -174.4075 6.8764 -55.0063 126.2776 58.6931 -120.023 -167.1596 14.7803 -46.8882 135.0517 67.4416 -110.6185 178.0413 -2.4674 54.838 -125.6708 -59.5382</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.4692"
                                 y3="1.6567"
                                 z3="-2.2510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.3987"
                                 y3="2.8124"
                                 z3="-0.3020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.8858"
                                 y3="0.2918"
                                 z3="1.6906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.5298"
                                 y3="-2.9735"
                                 z3="0.2699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.4762" y3="0.6177" z3="0.1376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.9771"
                                 y3="0.4041"
                                 z3="-0.5768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.5631"
                                 y3="-2.5270"
                                 z3="-1.6715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.1682"
                                 y3="-1.2349"
                                 z3="0.2781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.0992"
                                 y3="-0.0314"
                                 z3="-0.2305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.3049"
                                 y3="0.3732"
                                 z3="-0.2455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.9275"
                                 y3="0.3565"
                                 z3="1.1606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.9006"
                                 y3="0.9281"
                                 z3="0.5292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.2396"
                                 y3="-1.3736"
                                 z3="0.3340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.3815"
                                 y3="0.8261"
                                 z3="1.2615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.3944"
                                 y3="1.7421"
                                 z3="-0.8964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.3429"
                                 y3="0.5074"
                                 z3="0.4655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.4022"
                                 y3="-2.3255"
                                 z3="-0.4743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.3601"
                                 y3="-0.0503"
                                 z3="0.5209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.9013"
                                 y3="-0.2839"
                                 z3="-0.8904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.8985"
                                 y3="-0.6467"
                                 z3="1.5965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.3759"
                                 y3="1.0099"
                                 z3="1.8447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.8850"
                                 y3="1.9410"
                                 z3="0.1147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.6236"
                                 y3="0.9949"
                                 z3="1.5862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.2650"
                                 y3="-1.7510"
                                 z3="0.2350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.0001"
                                 y3="-1.4449"
                                 z3="1.4004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.4764"
                                 y3="1.8509"
                                 z3="0.8888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.6894"
                                 y3="0.8316"
                                 z3="2.3137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.5257"
                                 y3="2.5420"
                                 z3="-2.6699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.8308"
                                 y3="0.0351"
                                 z3="1.6319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.0567"
                                 y3="-3.6013"
                                 z3="-0.2693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.1010"
                                 y3="0.0382"
                                 z3="-0.3484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.09819999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5,11,13,15,17H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,13,10,18,16,17,15,9,5,8,3,6,4,7,1,2/E:(3,4)(7,8)(13,15)(14,16)/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:31OO1OOOO1O1O1NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s9;s11;s1s2s10;s3s6s12;s4s7s13;s5s8s14;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5612875 0.2855874 0.2367797</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
                     </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="206">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">1.13231 0.85939 0.95479 0.87334 1.25526 1.16492 1.05110 0.49195 0.34714 0.23816 1.13247 0.85919 0.97234 0.84756 1.01503 1.13175 1.25500 0.36830 0.23402 0.40624 1.13230 0.85942 0.95326 0.86403 1.07785 1.24189 1.15612 0.27303 0.48684 0.35308 1.13230 0.85941 0.95314 0.86859 1.11869 1.14192 1.21421 0.31829 0.35805 0.42135 1.13229 0.85942 0.95316 0.86603 1.05895 1.21540 1.20253 0.25208 0.41991 0.42958 1.13250 0.85917 0.97758 0.84047 1.22917 1.02940 1.13348 0.35102 0.35873 0.27530 1.13250 0.85916 0.97740 0.84127 1.18216 1.14247 1.06756 0.40246 0.38573 0.19807 1.13247 0.85921 0.97294 0.84087 1.25186 1.06851 1.08214 0.43480 0.20709 0.37996 1.15939 0.83076 0.83694 0.77621 0.93271 0.89019 1.20088 0.07541 0.02938 0.31309 1.17424 0.81397 0.73215 0.60030 0.83279 0.89305 0.91959 -0.00274 0.08858 0.09776 1.17419 0.81422 0.71914 0.63578 0.86125 0.95077 0.88685 0.09995 0.17349 0.11941 1.17417 0.81410 0.73290 0.65252 0.84674 0.91208 0.94277 0.05861 0.13370 0.17433 1.17418 0.81413 0.73345 0.65385 0.95395 0.81278 0.93236 0.19615 0.02628 0.15824 1.17418 0.81415 0.72406 0.65528 0.86422 0.92525 0.92362 0.07943 0.18373 0.18419 1.17458 0.81378 0.80891 0.23226 0.71979 0.93036 0.81301 0.19363 0.13121 0.06546 1.17457 0.81380 0.80890 0.22107 0.91849 0.73713 0.81097 0.13784 0.18717 0.06397 1.17456 0.81379 0.81050 0.21386 0.78976 0.81207 0.86814 0.13308 0.15991 0.08227 1.17460 0.81396 0.81119 0.20904 0.82153 0.87185 0.76625 0.09418 0.09769 0.16560 0.51586 0.17306 0.51520 0.22026 0.51826 0.24311 0.51186 0.21273 0.51705 0.26207 0.51321 0.22790 0.51643 0.25009 0.51038 0.21763 0.51020 0.23638 0.47790 0.13893 0.47715 0.13790 0.47562 0.13585 0.47773 0.14266</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0539 0.3378 2.9558</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6152</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.5448 -104.0654 -106.0089</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7802 -15.2828 -8.6218</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.3282 -4.1924 -6.1359 -0.7802 -15.2828 -8.6218</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.7212 -38.7411 -10.6747 -7.1768 -20.5626 30.6067 20.9110 35.2080 -24.2768 7.0645</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2745.9959 -1438.5915 -698.8819 -30.7279 -349.1754 -75.4807 -59.4655 19.0420 -86.9740 -860.0508 -679.0608 -346.9271 -3.2619 -33.0152 13.0637</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.191211"
                                 y3="2.160441"
                                 z3="-1.757658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.045861"
                                 y3="2.442351"
                                 z3="-1.225804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.285837"
                                 y3="0.869433"
                                 z3="1.422267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.499056"
                                 y3="-3.717765"
                                 z3="-0.563215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.639192"
                                 y3="-0.004035"
                                 z3="0.518196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.75546"
                                 y3="-0.868084"
                                 z3="-0.026827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.037821"
                                 y3="-1.909784"
                                 z3="-1.91781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.721078"
                                 y3="-1.259602"
                                 z3="0.867945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.955983"
                                 y3="-0.122781"
                                 z3="0.148386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.284345"
                                 y3="0.615152"
                                 z3="-0.147943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.081678"
                                 y3="1.095231"
                                 z3="1.126376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.959806"
                                 y3="0.559121"
                                 z3="0.966929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.76815"
                                 y3="-1.553354"
                                 z3="0.417839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.599913"
                                 y3="1.217814"
                                 z3="0.899696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.016181"
                                 y3="1.803144"
                                 z3="-1.074422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.382265"
                                 y3="0.078898"
                                 z3="0.693201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.374596"
                                 y3="-2.346779"
                                 z3="-0.82422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.269551"
                                 y3="-0.137473"
                                 z3="0.767228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.926441"
                                 y3="-0.074492"
                                 z3="-0.720103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.898064"
                                 y3="0.347254"
                                 z3="1.920752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.683661"
                                 y3="2.061708"
                                 z3="1.488388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.945609"
                                 y3="1.635522"
                                 z3="0.726168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.802486"
                                 y3="0.470648"
                                 z3="2.070614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.713914"
                                 y3="-1.984541"
                                 z3="0.782108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.014386"
                                 y3="-1.768651"
                                 z3="1.184568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.824622"
                                 y3="1.80535"
                                 z3="-0.009489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.088056"
                                 y3="1.747774"
                                 z3="1.740136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.001187"
                                 y3="2.936758"
                                 z3="-2.352446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.213325"
                                 y3="0.555103"
                                 z3="1.244094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.204561"
                                 y3="-4.231397"
                                 z3="-1.363338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.049923"
                                 y3="-0.907266"
                                 z3="0.432183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.09819999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5,11,13,15,17H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,13,10,18,16,17,15,9,5,8,3,6,4,7,1,2/E:(3,4)(7,8)(13,15)(14,16)/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:31OO1OOOO1O1O1NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s9;s11;s1s2s10;s3s6s12;s4s7s13;s5s8s14;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.316643 0.000000 6.463488 4.470324 0.000000 6.231934 6.219731 6.270904 0.000000 4.664016 6.430099 9.013125 6.431394 0.000000 6.052874 4.442797 2.323820 4.360339 8.456583 0.000000 4.233520 4.538097 6.129779 2.322059 5.544242 4.364623 0.000000 4.575040 5.681380 7.344177 4.296515 2.319037 6.549767 3.922121 0.000000 3.668318 2.911422 3.700701 3.693111 5.608640 2.902282 2.906922 3.915471 0.000000 2.408632 2.503974 4.839089 4.422707 4.448800 4.305192 3.093301 3.237963 1.473354 0.000000 3.076414 3.445854 5.380405 5.340259 3.772820 5.346250 4.403047 2.880913 2.567505 1.578007 0.000000 4.462792 3.031490 2.390407 4.771466 6.638169 2.499767 4.290423 5.022772 1.463784 2.506451 3.092486 0.000000 4.729076 4.329475 4.387813 2.391558 5.625816 3.096990 2.496375 3.530382 1.467796 2.475939 3.307400 2.486785 0.000000 3.151908 4.394191 6.914333 6.008632 2.407720 6.752790 4.927933 2.480581 3.873766 2.612012 1.539950 4.607542 4.388098 0.000000 1.405407 1.248773 5.060892 5.568414 5.212923 4.739006 3.807572 4.524343 2.479829 1.530229 2.545573 3.101489 3.756075 3.303851 0.000000 5.590726 3.837613 1.404609 4.930124 8.023794 1.246791 4.740171 6.250833 2.494863 3.799884 4.598626 1.526083 3.094135 6.093129 4.200827 0.000000 4.861902 4.852590 5.539722 1.401148 5.694612 3.775263 1.247795 3.691690 2.496025 3.108793 4.215803 3.763690 1.525489 4.952365 4.175783 4.151210 0.000000 3.996869 5.408369 7.650283 5.365722 1.398477 7.107397 4.560109 1.253053 4.270635 3.211766 2.536796 5.279328 4.292997 1.517487 4.212136 6.655746 4.549017 0.000000 2.478215 3.237315 5.713895 3.915366 3.914443 4.799023 2.364835 2.673407 2.073675 1.102391 2.191309 3.402642 2.520632 2.663515 2.116514 4.537170 2.620463 2.776020 0.000000 4.111482 4.250775 5.233927 4.964515 4.010811 5.188968 4.535283 2.648353 2.607624 2.174378 1.106443 3.020280 2.940634 2.167192 3.445055 4.460954 4.051216 2.681330 2.674470 0.000000 3.286970 3.240829 5.110949 6.245814 4.566705 5.530402 5.271816 3.945519 3.042372 2.220260 1.106141 3.085061 4.040112 2.175026 2.660899 4.592996 5.089481 3.470346 3.082162 1.781083 0.000000 4.035415 2.295804 2.558928 5.693215 6.789035 3.179717 4.847041 5.493616 2.098766 2.603443 3.101056 1.103089 3.413269 4.567971 2.668116 2.118524 4.553076 5.508457 3.642049 3.342625 2.770500 0.000000 5.145220 3.914903 2.597386 5.116520 6.643082 3.163157 4.996070 4.990272 2.182586 3.049220 3.098402 1.118346 2.810356 4.616322 3.869670 2.132237 4.284486 5.272020 3.941107 2.707518 3.008552 1.784643 0.000000 5.663130 4.906666 3.894837 2.507955 6.659881 2.463485 3.219273 4.494671 2.107655 3.408290 4.173590 2.562194 1.101401 5.373826 4.559220 2.655010 2.122564 5.314773 3.588370 3.681876 4.755978 3.627900 2.774174 0.000000 5.047710 4.966543 5.050536 2.667848 4.994672 4.060817 3.105674 2.772285 2.173517 2.744263 3.056848 3.059955 1.116507 3.960438 4.226199 3.897707 2.126209 3.664835 2.707358 2.408300 3.900241 3.954757 3.016714 1.787626 0.000000 2.418722 4.106803 7.313309 6.469795 2.616293 7.102466 5.020973 3.189756 4.246833 2.808691 2.198252 5.039567 4.936751 1.105581 3.003570 6.480729 5.304617 2.139115 2.764393 3.092491 2.625465 4.829610 5.245797 5.965585 4.700710 0.000000 4.000360 5.135027 7.432820 6.931443 2.639695 7.536483 6.005183 3.152729 4.731479 3.564894 2.197285 5.243249 5.245592 1.107014 4.166680 6.763599 5.944009 2.129236 3.747800 2.605790 2.437837 5.136002 5.065340 6.156859 4.703333 1.770282 0.000000 0.996267 2.388340 6.817251 7.052287 5.488527 6.520047 4.960439 5.562228 4.409700 3.280785 3.936991 5.043698 5.564723 4.010875 1.971969 6.054584 5.669570 4.932417 3.426041 4.997638 3.952030 4.455860 5.788414 6.435556 5.968678 3.177175 4.745306 0.000000 7.252979 5.199025 0.995381 6.614234 9.895032 2.401265 6.606652 8.147969 4.448040 5.671486 6.319230 3.265306 4.988775 7.848853 5.854985 1.970542 6.009337 8.524451 6.476974 6.152247 6.091303 3.480448 3.510568 4.348459 5.721219 8.230624 8.401277 7.564889 0.000000 6.554332 6.727972 7.101751 0.995360 6.698709 5.070208 2.399182 4.729646 4.441921 5.020483 6.018808 5.608930 3.265292 6.533016 6.045484 5.736357 1.967573 5.776589 4.355775 5.741522 6.965948 6.466685 6.037765 3.453903 3.550335 6.888481 7.498223 7.335844 7.402499 0.000000 5.394061 7.150345 9.554754 6.299277 0.995954 8.817425 5.625715 2.395317 6.063568 5.036371 4.498762 7.181403 5.853853 3.276748 5.912253 8.493670 5.751187 1.968389 4.361694 4.585584 5.384665 7.449138 7.179039 6.858021 5.163786 3.536287 3.550901 6.238825 10.398653 6.471734 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5027915 0.2769837 0.2235603</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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9045 NPrTT= 46777 LenC2= 8083 LenP2D= 26379.</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= 206 RedAO= T EigKep= 2.94D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 201 202 202 202 202 MxSgAt= 31 MxSgA2= 31.</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">-1005.60423657782</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.74837368776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144137109939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.86212894200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113755254242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.02019932856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.841929613446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.03440706304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.014207734487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.08620090566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051793842620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.10494885568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018747950016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.10560011580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000651260119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.10563568288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035567082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.10564438303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008700144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.10540053066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000243852365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.10540067045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.10540085424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.10540111225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.10540113400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.10540113454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.10540113483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.10540113487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1006.10540113</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.003121403876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.272087886638e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.807972320275e+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=231886341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148392 IEndB=      148392 NGot=   939524096 MDV=   712072524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072524 LenY=   712029647</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=  21321 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">8.08067864e-01 1.32898413e-01 1.16290428e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002968204 -0.016201088 -0.018245937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000912499 0.040950091 0.022441715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001594526 -0.002795684 0.032768081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009711469 -0.006155694 0.027102690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018056233 0.024434091 -0.001684693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024373979 -0.005511326 -0.031077783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002274632 -0.007646841 -0.038599441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001738326 -0.045321308 -0.011785861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007441855 0.003418368 -0.002209380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021824582 0.003662881 0.001331292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012839029 0.005840104 0.012323840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016299216 0.000204621 0.008226728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005876755 -0.011011754 -0.000314630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002559339 0.007938599 -0.007865224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000809360 -0.023964019 -0.002580542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013992498 0.009167986 -0.005346771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009372136 0.003154480 0.009510757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020546283 0.018615692 0.012745264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002952117 -0.007837294 -0.004067342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002716241 -0.007509196 -0.003132187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005332084 0.004314008 0.001419914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006539404 0.003196595 -0.005379028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003586638 0.001623428 0.009785534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007573129 0.004048065 -0.003581868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004540343 -0.000356339 0.009100296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002512876 0.006739889 0.001117544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001778554 0.001563421 0.006752149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000655996 0.011803727 -0.004334195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011918646 -0.002303241 -0.002137913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007451310 -0.005753948 -0.007055598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007394533 -0.008308314 -0.005227408</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045321308</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013052105</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14106432448</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14111020278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045878299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14110954487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000657908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14112048708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010942207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14111953846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000948618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14112090187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001363404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14112092813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14112093599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14112093704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14112093730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14112093730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1006.14112094</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">1.001813124752e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.199976438546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.773114769841e+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=231886341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148392 IEndB=      148392 NGot=   939524096 MDV=   712072524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072524 LenY=   712029647</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-18.822895 -18.820703 -18.812809 -18.807731 -18.781556 -18.777579 -18.771557 -18.765881 -14.010509 -10.052087 -10.045977 -10.041153 -10.035694 -9.958010 -9.947576 -9.942619 -9.930294 -9.923457 -1.030204 -1.026562 -1.019789 -1.014807 -0.949773 -0.946721 -0.940859 -0.935455 -0.864749 -0.750492 -0.703141 -0.698768 -0.639823 -0.618622 -0.569330 -0.565345 -0.544279 -0.511062 -0.480035 -0.466966 -0.458023 -0.454482 -0.442868 -0.432076 -0.426817 -0.421332 -0.417178 -0.410656 -0.406173 -0.399045 -0.392404 -0.390391 -0.367448 -0.364891 -0.360141 -0.346659 -0.344992 -0.338558 -0.333468 -0.332062 -0.325895 -0.319928 -0.289404 -0.285468 -0.279357 -0.273475 -0.248585 -0.244142 -0.236558 -0.232024 -0.178907 -0.064949 -0.060575 -0.052830 -0.045841 0.026559 0.028846 0.034944 0.040823 0.065500 0.083759 0.095956 0.099012 0.107345 0.117247 0.121155 0.124086 0.132386 0.140865 0.149684 0.155311 0.157795 0.169687 0.176805 0.185415 0.192360 0.200881 0.211432 0.217431 0.228364 0.241570 0.250119 0.254031 0.258617 0.267397 0.292852 0.299414 0.314490 0.318923 0.326560 0.340543 0.351299 0.356406 0.361788 0.369103 0.373659 0.386549 0.389023 0.400088 0.422372 0.424508 0.433932 0.452991 0.461264 0.464805 0.483996 0.487944 0.498758 0.504912 0.515832 0.521295 0.544804 0.578379 0.597674 0.607637 0.610167 0.617660 0.622205 0.637259 0.639773 0.649675 0.672841 0.678515 0.703385 0.729209 0.733689 0.754762 0.769429 0.771175 0.778773 0.791617 0.812854 0.820220 0.838461 0.841606 0.864463 0.873793 0.881386 0.887709 0.896568 0.919892 0.921370 0.935368 0.955040 0.978884 0.988622 1.011127 1.030928 1.042518 1.062299 1.091594 1.105229 1.116006 1.152854 1.173847 1.208524 1.240711 1.259492 1.373323 1.388249 1.434586 1.502936 1.547658 1.578643 1.590544 1.617275 1.685878 1.696453 1.707741 1.727147 22.353263 22.380459 22.402598 22.406888 22.555717 22.590858 22.623063 22.653858 22.662923 31.538453 41.440300 41.446498 41.452897 41.459733 41.513820 41.524187 41.526369 41.540545</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">29.115948 29.116003 29.116191 29.116131 29.117065 29.116876 29.117035 29.117079 22.048811 15.958095 15.956727 15.957298 15.957745 15.957285 15.956282 15.955981 15.955362 15.957313 2.510897 2.508905 2.510948 2.512373 2.853621 2.851976 2.852623 2.851331 1.802963 1.470625 1.583882 1.601859 1.758959 1.692055 1.872588 1.868311 1.772769 1.829308 1.338499 1.376789 1.574802 1.458593 1.483777 1.745869 2.090758 2.091826 2.087641 1.834456 1.831424 1.833202 1.719012 1.819132 1.807297 1.698429 1.616896 2.104547 1.820973 2.069735 1.720289 2.095494 1.641286 1.559822 2.408848 2.390869 2.403606 2.405117 2.425066 2.426723 2.444984 2.437416 1.844168 2.262912 2.307814 2.274208 2.285973 1.620280 1.592264 1.601644 1.586309 1.457404 1.486664 1.624314 1.427092 1.525134 1.649730 1.794990 1.872068 1.450153 2.082230 1.904465 2.086556 2.068064 2.069027 2.035578 1.389815 1.850510 1.613356 1.842098 1.534515 1.731016 1.509585 1.757177 1.640416 1.712318 1.909316 1.836381 1.557694 1.517895 1.598672 1.783118 2.419752 2.084860 1.958098 2.069648 2.084662 1.919280 1.942264 2.044260 1.906120 2.110315 2.186862 2.106836 2.302104 2.382484 2.519803 2.638978 2.968134 2.882130 2.586527 2.162265 2.209262 2.275333 2.556398 2.554456 2.566771 2.454757 2.437895 2.540616 2.276496 2.529507 2.671877 2.674575 2.456965 2.449982 2.710034 2.568651 2.772109 2.948407 2.795318 2.807028 2.710810 2.626539 2.740110 2.991608 2.857604 2.845007 2.810799 2.847686 2.806840 2.863385 2.861579 2.804077 2.870470 2.859123 2.782938 2.850385 2.679173 2.728260 2.696871 2.867817 2.875539 2.738577 2.805400 2.685399 2.708292 2.995595 2.927859 2.913317 2.927114 3.050745 3.079242 4.091937 4.822669 4.747197 4.781302 4.834092 5.162460 5.161462 5.142580 5.206721 57.406333 57.403899 57.403238 57.402449 57.398290 57.389577 57.390840 57.397994 57.381913 80.071364 105.854551 105.855594 105.854088 105.853191 105.843180 105.842276 105.842276 105.841111</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.001813124752D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6734.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T03:24:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O O O O N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.368345 -0.221891 -0.397805 -0.385950 -0.389358 -0.186807 -0.188770 -0.229845 -0.044958 -0.149682 -0.435035 -0.441922 -0.455379 -0.528107 0.117020 0.126105 0.142064 0.174096 0.311080 0.264538 0.238625 0.275413 0.220882 0.258886 0.233479 0.271986 0.253425 0.383165 0.384945 0.388531 0.379612</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="64">-18.77758 -18.77156 -18.76588 -14.01051 -10.05209 -10.04598 -10.04115 -10.03569 -9.95801 -9.94758 -9.94262 -9.93029 -9.92346 -1.03020 -1.02656 -1.01979 -1.01481 -0.94977 -0.94672 -0.94086 -0.93546 -0.86475 -0.75049 -0.70314 -0.69877 -0.63982 -0.61862 -0.56933 -0.56534 -0.54428 -0.51106 -0.48003 -0.46697 -0.45802 -0.45448 -0.44287 -0.43208 -0.42682 -0.42133 -0.41718 -0.41066 -0.40617 -0.39904 -0.39240 -0.39039 -0.36745 -0.36489 -0.36014 -0.34666 -0.34499 -0.33856 -0.33347 -0.33206 -0.32590 -0.31993 -0.28940 -0.28547 -0.27936 -0.27348 -0.24859 -0.24414 -0.23656 -0.23202 -0.17891</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.06495 -0.06058 -0.05283 -0.04584 0.02656 0.02885 0.03494 0.04082 0.06550 0.08376 0.09596 0.09901 0.10735 0.11725 0.12116 0.12409 0.13239 0.14087 0.14968 0.15531 0.15779 0.16969 0.17681 0.18541 0.19236 0.20088 0.21143 0.21743 0.22836 0.24157 0.25012 0.25403 0.25862 0.26740 0.29285 0.29941 0.31449 0.31892 0.32656 0.34054 0.35130 0.35641 0.36179 0.36910 0.37366 0.38655 0.38902 0.40009 0.42237 0.42451 0.43393 0.45299 0.46126 0.46480 0.48400 0.48794 0.49876 0.50491 0.51583 0.52129 0.54480 0.57838 0.59767 0.60764 0.61017 0.61766 0.62221 0.63726 0.63977 0.64967 0.67284 0.67852 0.70339 0.72921 0.73369 0.75476 0.76943 0.77117 0.77877 0.79162 0.81285 0.82022 0.83846 0.84161 0.86446 0.87379 0.88139 0.88771 0.89657 0.91989 0.92137 0.93537 0.95504 0.97888 0.98862 1.01113 1.03093 1.04252 1.06230 1.09159 1.10523 1.11601 1.15285 1.17385 1.20852 1.24071 1.25949 1.37332 1.38825 1.43459 1.50294 1.54766 1.57864 1.59054 1.61727 1.68588 1.69645 1.70774 1.72715 22.35326 22.38046 22.40260 22.40689 22.55572 22.59086 22.62306 22.65386 22.66292 31.53845 41.44030 41.44650 41.45290 41.45973 41.51382 41.52419 41.52637 41.54055</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="206">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="206">-18.82290 -18.82070 -18.81281 -18.80773 -18.78156 -18.77758 -18.77156 -18.76588 -14.01051 -10.05209 -10.04598 -10.04115 -10.03569 -9.95801 -9.94758 -9.94262 -9.93029 -9.92346 -1.03020 -1.02656 -1.01979 -1.01481 -0.94977 -0.94672 -0.94086 -0.93546 -0.86475 -0.75049 -0.70314 -0.69877 -0.63982 -0.61862 -0.56933 -0.56534 -0.54428 -0.51106 -0.48003 -0.46697 -0.45802 -0.45448 -0.44287 -0.43208 -0.42682 -0.42133 -0.41718 -0.41066 -0.40617 -0.39904 -0.39240 -0.39039 -0.36745 -0.36489 -0.36014 -0.34666 -0.34499 -0.33856 -0.33347 -0.33206 -0.32590 -0.31993 -0.28940 -0.28547 -0.27936 -0.27348 -0.24859 -0.24414 -0.23656 -0.23202 -0.17891 -0.06495 -0.06058 -0.05283 -0.04584 0.02656 0.02885 0.03494 0.04082 0.06550 0.08376 0.09596 0.09901 0.10735 0.11725 0.12116 0.12409 0.13239 0.14087 0.14968 0.15531 0.15779 0.16969 0.17681 0.18541 0.19236 0.20088 0.21143 0.21743 0.22836 0.24157 0.25012 0.25403 0.25862 0.26740 0.29285 0.29941 0.31449 0.31892 0.32656 0.34054 0.35130 0.35641 0.36179 0.36910 0.37366 0.38655 0.38902 0.40009 0.42237 0.42451 0.43393 0.45299 0.46126 0.46480 0.48400 0.48794 0.49876 0.50491 0.51583 0.52129 0.54480 0.57838 0.59767 0.60764 0.61017 0.61766 0.62221 0.63726 0.63977 0.64967 0.67284 0.67852 0.70339 0.72921 0.73369 0.75476 0.76943 0.77117 0.77877 0.79162 0.81285 0.82022 0.83846 0.84161 0.86446 0.87379 0.88139 0.88771 0.89657 0.91989 0.92137 0.93537 0.95504 0.97888 0.98862 1.01113 1.03093 1.04252 1.06230 1.09159 1.10523 1.11601 1.15285 1.17385 1.20852 1.24071 1.25949 1.37332 1.38825 1.43459 1.50294 1.54766 1.57864 1.59054 1.61727 1.68588 1.69645 1.70774 1.72715 22.35326 22.38046 22.40260 22.40689 22.55572 22.59086 22.62306 22.65386 22.66292 31.53845 41.44030 41.44650 41.45290 41.45973 41.51382 41.52419 41.52637 41.54055</array>
                        <matrix cols="206"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="206">0.00009 0.58054 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00507 -0.09471 0.00419 0.00228 -0.00019 0.08906 -0.00312 -0.00090 0.00221 0.00962 -0.00407 0.00952 -0.00776 -0.01159 -0.00931 -0.00337 -0.00207 0.00355 -0.00097 0.00087 0.00240 0.00508 0.00953 0.00579 0.02236 -0.00801 -0.01795 0.00232 0.00799 -0.01938 -0.01114 0.00821 0.02351 0.01479 0.00381 -0.01099 0.01333 -0.00340 0.00159 0.00046 -0.01202 0.02182 0.00033 0.00007 -0.00080 0.00002 0.00017 -0.00482 0.00411 0.00082 0.00570 0.00230 0.00252 -0.00026 -0.00046 0.02925 0.04010 -0.02008 -0.00644 0.00296 -0.00110 0.00838 0.00111 -0.00445 -0.00294 0.00487 -0.01192 0.00067 -0.01449 -0.02090 -0.00931 -0.00729 -0.00305 0.01009 -0.00003 -0.00904 0.00061 0.01367 0.00783 0.01445 -0.00298 -0.00038 -0.00394 0.00956 -0.01419 -0.00787 -0.00619 -0.00009 0.00469 0.00212 0.00075 -0.00021 0.00623 -0.00055 -0.00690 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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">1.13237 0.85936 0.95393 0.89078 1.15402 1.14730 1.14197 0.39202 0.37396 0.38029 1.13254 0.85915 0.97736 0.85511 1.10244 1.13133 1.14231 0.27463 0.34680 0.40430 1.13237 0.85938 0.95400 0.89069 1.00531 1.21480 1.22375 0.21794 0.45046 0.46906 1.13237 0.85937 0.95466 0.88906 1.25613 1.01427 1.17398 0.49874 0.24065 0.39536 1.13237 0.85936 0.95532 0.88939 1.03899 1.14770 1.25731 0.26411 0.35844 0.50299 1.13255 0.85914 0.97870 0.85527 1.28293 1.04738 1.04305 0.41787 0.28479 0.32106 1.13254 0.85915 0.97763 0.85574 1.02438 1.27231 1.07859 0.35786 0.43287 0.24614 1.13253 0.85917 0.97489 0.85846 1.24521 1.10583 1.02630 0.41988 0.24391 0.38097 1.15919 0.83113 0.80982 0.75082 0.96866 0.89310 1.20066 0.13200 0.04182 0.35587 1.17431 0.81401 0.73031 0.60947 0.84891 0.88208 0.88126 0.03578 0.07322 0.06490 1.17429 0.81419 0.72271 0.65458 0.85028 0.93314 0.87446 0.05339 0.19649 0.13239 1.17423 0.81419 0.73008 0.66490 0.82035 0.94158 0.90937 0.04913 0.19152 0.14146 1.17424 0.81415 0.73106 0.67366 0.97570 0.80041 0.89532 0.18688 0.04808 0.15383 1.17421 0.81415 0.72374 0.66580 0.87662 0.86895 0.95109 0.07782 0.13375 0.22463 1.17473 0.81380 0.81382 0.24374 0.79175 0.84023 0.77496 0.07629 0.15066 0.15320 1.17472 0.81388 0.81284 0.23387 0.88585 0.78156 0.74317 0.12116 0.11503 0.13775 1.17472 0.81395 0.81708 0.21093 0.72426 0.80170 0.88336 0.17384 0.07192 0.10678 1.17472 0.81397 0.81312 0.23686 0.79138 0.91793 0.70075 0.06474 0.10846 0.18118 0.50740 0.19270 0.50984 0.26033 0.51366 0.25825 0.50233 0.19912 0.50626 0.26372 0.50602 0.21857 0.50390 0.23685 0.50091 0.20493 0.50486 0.23783 0.47132 0.14607 0.47249 0.14522 0.47286 0.14798 0.47214 0.14826</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O O O O N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.425993 -0.225959 -0.417770 -0.414599 -0.405971 -0.222739 -0.237221 -0.247144 -0.143056 -0.114239 -0.405935 -0.436799 -0.453346 -0.510738 0.166836 0.180170 0.221457 0.196890 0.299900 0.229828 0.228092 0.298551 0.230019 0.275401 0.259243 0.294159 0.257304 0.382609 0.382287 0.379159 0.379601</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">1.06510977e+00 4.72830353e-01 1.00983595e+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">2.7072 1.2018 2.5667</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9194</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.1369 -98.0092 -103.5260</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7044 -6.2094 0.7062</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.4205 0.5482 -4.9686 -0.7044 -6.2094 0.7062</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.2072 -6.3493 -18.1667 39.5416 -12.3647 24.1696 12.7245 16.1477 -46.7713 0.7181</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2818.1389 -1511.5796 -754.2452 -349.7841 -111.8073 -7.7757 70.8856 22.4966 -84.5811 -930.2526 -728.7808 -332.9221 -28.6377 -17.9971 32.0444</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">-1006.1411209</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.231E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.589E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.2865045,0.4075566,-3.694061,-0.523673,-4.6165023,0.5250157</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13N1O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0651098 0.4728304 1.0098359</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.19121061"
                        y3="2.16044144"
                        z3="-1.7576584">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018248 0.000011118 0.000003793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003777 0.000005709 0.000019046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010074 -0.000017453 -0.000004227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018116 0.000028956 -0.000020904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013356 -0.000007320 -0.000002258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000024850 -0.000027193 -0.000015797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014572 -0.000000695 -0.000002497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000022016 0.000028698 -0.000005087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000059890 0.000067358 -0.000059794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000070215 -0.000050452 -0.000039562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000040246 0.000022274 0.000038896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000065648 -0.000027172 0.000057290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009756 -0.000066785 -0.000024895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000031498 -0.000043506 -0.000039647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014610 -0.000015048 0.000005403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000058611 0.000052217 0.000043162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017729 -0.000008917 0.000037504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001137 -0.000021129 0.000004170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003047 0.000017306 0.000017452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002172 -0.000001947 0.000011697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007214 0.000004046 -0.000000403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010979 0.000021944 -0.000013085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012278 -0.000002127 -0.000018761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003170 0.000009162 -0.000000541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002678 0.000005818 0.000007438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003674 0.000012042 0.000006241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008638 0.000001184 0.000008186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004150 0.000000680 0.000003398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007878 0.000004270 0.000001593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000369 -0.000005562 -0.000008486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001661 0.000002524 -0.000009326</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.04586121"
                        y3="2.44235124"
                        z3="-1.22580379"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.28583702"
                        y3="0.86943329"
                        z3="1.42226695"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.49905601"
                        y3="-3.71776472"
                        z3="-0.56321451"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.63919176"
                        y3="-0.0040348"
                        z3="0.51819627"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.75545958"
                        y3="-0.86808358"
                        z3="-0.02682699"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.03782132"
                        y3="-1.90978433"
                        z3="-1.91780976"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.72107845"
                        y3="-1.25960249"
                        z3="0.86794494"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.95598333"
                        y3="-0.12278113"
                        z3="0.1483864"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2843449"
                        y3="0.61515244"
                        z3="-0.14794289"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0816785"
                        y3="1.09523097"
                        z3="1.12637606"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.95980648"
                        y3="0.55912148"
                        z3="0.96692938"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.76814967"
                        y3="-1.5533544"
                        z3="0.41783924"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5999131"
                        y3="1.21781396"
                        z3="0.89969598"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.01618054"
                        y3="1.80314386"
                        z3="-1.07442235"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.38226496"
                        y3="0.07889778"
                        z3="0.69320086"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.37459648"
                        y3="-2.34677885"
                        z3="-0.82421964"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.26955149"
                        y3="-0.13747296"
                        z3="0.76722778"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.9264415"
                        y3="-0.07449203"
                        z3="-0.72010331"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89806405"
                        y3="0.34725426"
                        z3="1.92075181"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.68366063"
                        y3="2.06170768"
                        z3="1.48838782"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.94560894"
                        y3="1.6355216"
                        z3="0.72616796"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.8024861"
                        y3="0.47064753"
                        z3="2.07061393"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.71391439"
                        y3="-1.9845405"
                        z3="0.78210768"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.01438644"
                        y3="-1.76865074"
                        z3="1.1845677"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.82462181"
                        y3="1.80535016"
                        z3="-0.00948896"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0880559"
                        y3="1.74777396"
                        z3="1.74013556"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.00118726"
                        y3="2.93675817"
                        z3="-2.35244555"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.21332516"
                        y3="0.55510307"
                        z3="1.24409396"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.20456145"
                        y3="-4.2313966"
                        z3="-1.36333756"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.04992253"
                        y3="-0.90726573"
                        z3="0.43218341"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.09819999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5,11,13,15,17H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,13,10,18,16,17,15,9,5,8,3,6,4,7,1,2/E:(3,4)(7,8)(13,15)(14,16)/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:31OO1OOOO1O1O1NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s9;s11;s1s2s10;s3s6s12;s4s7s13;s5s8s14;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s3;s4;s5;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13NO8)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.19121"
                        y3="2.16044"
                        z3="-1.75766"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.04586"
                        y3="2.44235"
                        z3="-1.2258"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.28584"
                        y3="0.86943"
                        z3="1.42227"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.49906"
                        y3="-3.71777"
                        z3="-0.56322"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.63919"
                        y3="-0.00404"
                        z3="0.5182"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.75546"
                        y3="-0.86808"
                        z3="-0.02683"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.03782"
                        y3="-1.90978"
                        z3="-1.91781"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.72108"
                        y3="-1.2596"
                        z3="0.86795"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.95598"
                        y3="-0.12278"
                        z3="0.14839"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.28435"
                        y3="0.61515"
                        z3="-0.14794"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.08168"
                        y3="1.09523"
                        z3="1.12638"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.95981"
                        y3="0.55912"
                        z3="0.96693"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.76815"
                        y3="-1.55335"
                        z3="0.41784"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.59991"
                        y3="1.21781"
                        z3="0.8997"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.01618"
                        y3="1.80314"
                        z3="-1.07442"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.38227"
                        y3="0.0789"
                        z3="0.6932"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.3746"
                        y3="-2.34678"
                        z3="-0.82422"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.26955"
                        y3="-0.13747"
                        z3="0.76723"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.92644"
                        y3="-0.07449"
                        z3="-0.7201"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89806"
                        y3="0.34725"
                        z3="1.92075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.68366"
                        y3="2.06171"
                        z3="1.48839"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.94561"
                        y3="1.63552"
                        z3="0.72617"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.80249"
                        y3="0.47065"
                        z3="2.07061"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.71391"
                        y3="-1.98454"
                        z3="0.78211"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.01439"
                        y3="-1.76865"
                        z3="1.18457"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.82462"
                        y3="1.80535"
                        z3="-0.00949"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.08806"
                        y3="1.74777"
                        z3="1.74014"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.00119"
                        y3="2.93676"
                        z3="-2.35245"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.21333"
                        y3="0.5551"
                        z3="1.24409"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.20456"
                        y3="-4.2314"
                        z3="-1.36334"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.04992"
                        y3="-0.90727"
                        z3="0.43218"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 1 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.09819999999985</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/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5,11,13,15,17H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,13,10,18,16,17,15,9,5,8,3,6,4,7,1,2/E:(3,4)(7,8)(13,15)(14,16)/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:31OO1OOOO1O1O1NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s9;s11;s1s2s10;s3s6s12;s4s7s13;s5s8s14;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s3;s4;s5;/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-18599.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=000100909-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100909</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000160 0.000038 0.085037 0.023065</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.917530e-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">1418.9074331955</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">484</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.191211"
                                 y3="2.160441"
                                 z3="-1.757658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.045861"
                                 y3="2.442351"
                                 z3="-1.225804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.285837"
                                 y3="0.869433"
                                 z3="1.422267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.499056"
                                 y3="-3.717765"
                                 z3="-0.563215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.639192"
                                 y3="-0.004035"
                                 z3="0.518196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.75546"
                                 y3="-0.868084"
                                 z3="-0.026827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.037821"
                                 y3="-1.909784"
                                 z3="-1.91781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.721078"
                                 y3="-1.259602"
                                 z3="0.867945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.955983"
                                 y3="-0.122781"
                                 z3="0.148386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.284345"
                                 y3="0.615152"
                                 z3="-0.147943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.081678"
                                 y3="1.095231"
                                 z3="1.126376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.959806"
                                 y3="0.559121"
                                 z3="0.966929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.76815"
                                 y3="-1.553354"
                                 z3="0.417839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.599913"
                                 y3="1.217814"
                                 z3="0.899696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.016181"
                                 y3="1.803144"
                                 z3="-1.074422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.382265"
                                 y3="0.078898"
                                 z3="0.693201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.374596"
                                 y3="-2.346779"
                                 z3="-0.82422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.269551"
                                 y3="-0.137473"
                                 z3="0.767228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.926441"
                                 y3="-0.074492"
                                 z3="-0.720103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.898064"
                                 y3="0.347254"
                                 z3="1.920752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.683661"
                                 y3="2.061708"
                                 z3="1.488388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.945609"
                                 y3="1.635522"
                                 z3="0.726168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.802486"
                                 y3="0.470648"
                                 z3="2.070614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.713914"
                                 y3="-1.984541"
                                 z3="0.782108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.014386"
                                 y3="-1.768651"
                                 z3="1.184568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.824622"
                                 y3="1.80535"
                                 z3="-0.009489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.088056"
                                 y3="1.747774"
                                 z3="1.740136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.001187"
                                 y3="2.936758"
                                 z3="-2.352446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.213325"
                                 y3="0.555103"
                                 z3="1.244094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.204561"
                                 y3="-4.231397"
                                 z3="-1.363338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.049923"
                                 y3="-0.907266"
                                 z3="0.432183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.09819999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5,11,13,15,17H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,13,10,18,16,17,15,9,5,8,3,6,4,7,1,2/E:(3,4)(7,8)(13,15)(14,16)/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:31OO1OOOO1O1O1NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s9;s11;s1s2s10;s3s6s12;s4s7s13;s5s8s14;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.316643 0.000000 6.463488 4.470324 0.000000 6.231934 6.219731 6.270904 0.000000 4.664016 6.430099 9.013126 6.431394 0.000000 6.052875 4.442798 2.323820 4.360340 8.456584 0.000000 4.233520 4.538096 6.129778 2.322059 5.544242 4.364623 0.000000 4.575039 5.681379 7.344176 4.296516 2.319037 6.549767 3.922121 0.000000 3.668317 2.911422 3.700701 3.693111 5.608640 2.902283 2.906921 3.915470 0.000000 2.408632 2.503975 4.839089 4.422707 4.448801 4.305193 3.093300 3.237962 1.473353 0.000000 3.076414 3.445853 5.380405 5.340259 3.772820 5.346250 4.403047 2.880913 2.567505 1.578007 0.000000 4.462792 3.031490 2.390407 4.771466 6.638168 2.499768 4.290422 5.022771 1.463784 2.506450 3.092485 0.000000 4.729076 4.329474 4.387812 2.391559 5.625816 3.096989 2.496375 3.530382 1.467796 2.475939 3.307399 2.486784 0.000000 3.151907 4.394190 6.914333 6.008632 2.407720 6.752791 4.927933 2.480580 3.873765 2.612012 1.539951 4.607541 4.388098 0.000000 1.405407 1.248774 5.060892 5.568414 5.212922 4.739007 3.807572 4.524342 2.479828 1.530229 2.545572 3.101489 3.756075 3.303850 0.000000 5.590726 3.837613 1.404609 4.930124 8.023794 1.246792 4.740171 6.250833 2.494863 3.799884 4.598626 1.526083 3.094134 6.093129 4.200827 0.000000 4.861902 4.852590 5.539723 1.401148 5.694612 3.775264 1.247795 3.691690 2.496025 3.108792 4.215803 3.763690 1.525490 4.952364 4.175784 4.151210 0.000000 3.996868 5.408368 7.650283 5.365722 1.398477 7.107397 4.560109 1.253052 4.270634 3.211765 2.536796 5.279327 4.292997 1.517487 4.212135 6.655746 4.549016 0.000000 2.478215 3.237315 5.713894 3.915366 3.914444 4.799022 2.364835 2.673407 2.073674 1.102390 2.191309 3.402641 2.520632 2.663515 2.116514 4.537169 2.620463 2.776020 0.000000 4.111482 4.250775 5.233927 4.964516 4.010811 5.188969 4.535284 2.648352 2.607624 2.174378 1.106443 3.020279 2.940634 2.167192 3.445055 4.460954 4.051216 2.681330 2.674470 0.000000 3.286970 3.240829 5.110949 6.245815 4.566705 5.530403 5.271816 3.945519 3.042372 2.220260 1.106141 3.085062 4.040112 2.175026 2.660898 4.592996 5.089481 3.470345 3.082162 1.781084 0.000000 4.035415 2.295804 2.558928 5.693216 6.789036 3.179718 4.847041 5.493615 2.098767 2.603444 3.101056 1.103090 3.413269 4.567971 2.668116 2.118524 4.553077 5.508456 3.642049 3.342625 2.770501 0.000000 5.145220 3.914903 2.597386 5.116521 6.643082 3.163158 4.996070 4.990271 2.182587 3.049220 3.098401 1.118346 2.810356 4.616321 3.869670 2.132237 4.284487 5.272019 3.941107 2.707518 3.008552 1.784643 0.000000 5.663130 4.906667 3.894837 2.507955 6.659881 2.463486 3.219273 4.494670 2.107656 3.408290 4.173590 2.562194 1.101401 5.373826 4.559220 2.655010 2.122564 5.314772 3.588370 3.681875 4.755978 3.627901 2.774175 0.000000 5.047710 4.966544 5.050535 2.667848 4.994672 4.060817 3.105675 2.772285 2.173517 2.744263 3.056848 3.059955 1.116507 3.960439 4.226199 3.897707 2.126210 3.664835 2.707359 2.408300 3.900242 3.954757 3.016714 1.787625 0.000000 2.418722 4.106803 7.313309 6.469795 2.616293 7.102466 5.020973 3.189756 4.246833 2.808692 2.198252 5.039566 4.936751 1.105581 3.003569 6.480730 5.304617 2.139115 2.764393 3.092491 2.625465 4.829610 5.245797 5.965585 4.700711 0.000000 4.000360 5.135027 7.432821 6.931444 2.639696 7.536483 6.005184 3.152729 4.731479 3.564894 2.197286 5.243249 5.245592 1.107014 4.166680 6.763599 5.944009 2.129236 3.747801 2.605790 2.437837 5.136002 5.065340 6.156859 4.703334 1.770282 0.000000 0.996268 2.388340 6.817251 7.052287 5.488527 6.520047 4.960439 5.562228 4.409700 3.280785 3.936992 5.043698 5.564723 4.010875 1.971969 6.054583 5.669569 4.932417 3.426041 4.997638 3.952030 4.455860 5.788414 6.435556 5.968678 3.177176 4.745306 0.000000 7.252979 5.199025 0.995381 6.614235 9.895032 2.401265 6.606651 8.147969 4.448040 5.671486 6.319229 3.265306 4.988774 7.848852 5.854986 1.970542 6.009338 8.524450 6.476974 6.152247 6.091304 3.480448 3.510568 4.348460 5.721218 8.230625 8.401277 7.564889 0.000000 6.554331 6.727972 7.101752 0.995360 6.698709 5.070209 2.399182 4.729646 4.441922 5.020483 6.018808 5.608930 3.265293 6.533016 6.045485 5.736358 1.967573 5.776589 4.355775 5.741522 6.965949 6.466686 6.037766 3.453903 3.550335 6.888481 7.498224 7.335844 7.402500 0.000000 5.394060 7.150345 9.554755 6.299277 0.995954 8.817426 5.625716 2.395318 6.063569 5.036371 4.498763 7.181403 5.853854 3.276749 5.912253 8.493671 5.751187 1.968390 4.361695 4.585585 5.384665 7.449139 7.179040 6.858022 5.163787 3.536287 3.550901 6.238825 10.398653 6.471734 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13NO8</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.367835"
                                 y3="-2.078493"
                                 z3="1.861401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.861268"
                                 y3="-2.487757"
                                 z3="1.381367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.211094"
                                 y3="-1.189859"
                                 z3="-1.279071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.614632"
                                 y3="3.654066"
                                 z3="0.43151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.675618"
                                 y3="0.136231"
                                 z3="-0.568951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.741209"
                                 y3="0.635133"
                                 z3="0.080616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.026961"
                                 y3="1.937067"
                                 z3="1.857074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.695564"
                                 y3="1.284301"
                                 z3="-0.942121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.912752"
                                 y3="0.012875"
                                 z3="-0.108789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.365209"
                                 y3="-0.652476"
                                 z3="0.199257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.164948"
                                 y3="-1.153247"
                                 z3="-1.065556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.895626"
                                 y3="-0.751657"
                                 z3="-0.878277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.796442"
                                 y3="1.4367"
                                 z3="-0.445865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.690507"
                                 y3="-1.194905"
                                 z3="-0.859688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.167157"
                                 y3="-1.807738"
                                 z3="1.182997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.334801"
                                 y3="-0.325678"
                                 z3="-0.602146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.421958"
                                 y3="2.303761"
                                 z3="0.752085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.297625"
                                 y3="0.194568"
                                 z3="-0.800189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.982724"
                                 y3="0.091717"
                                 z3="0.728516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.934443"
                                 y3="-0.451888"
                                 z3="-1.88968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.80739"
                                 y3="-2.152727"
                                 z3="-1.376586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.82723"
                                 y3="-1.814037"
                                 z3="-0.589352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.759273"
                                 y3="-0.706849"
                                 z3="-1.987374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.766803"
                                 y3="1.806462"
                                 z3="-0.812958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.036522"
                                 y3="1.652482"
                                 z3="-1.234883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.956246"
                                 y3="-1.728983"
                                 z3="0.071147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.19031"
                                 y3="-1.739801"
                                 z3="-1.68356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.223485"
                                 y3="-2.834595"
                                 z3="2.493874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.149542"
                                 y3="-0.910915"
                                 z3="-1.099385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.33259"
                                 y3="4.217024"
                                 z3="1.202401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.044692"
                                 y3="1.060496"
                                 z3="-0.530954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.09819999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5,11,13,15,17H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,13,10,18,16,17,15,9,5,8,3,6,4,7,1,2/E:(3,4)(7,8)(13,15)(14,16)/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:31OO1OOOO1O1O1NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s9;s11;s1s2s10;s3s6s12;s4s7s13;s5s8s14;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5027915 0.2769837 0.2235603</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= 9045 NPrTT= 46777 LenC2= 8083 LenP2D= 26379.</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= 206 RedAO= T EigKep= 2.94D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31.</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">-1005.64662826653</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.78280492072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136176654192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.88506214971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102257228992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98598503503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.899077114687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.06816556968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.082180534650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.12303113628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054865566608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14077503136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017743895073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14103063477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255603411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14104577679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015142023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14105230423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006527443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14109387670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041572465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14109366426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000212438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14109416975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000505490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14109423886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14109427109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14109427143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14109427148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14109427150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1006.14109427</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.001813209595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.199976634541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.773114897479e+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=231886681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148732 IEndB=      148732 NGot=   939524096 MDV=   712072184</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072184 LenY=   712029307</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=  21321 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523576 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=231747209.</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= 21321 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 9.85D-15 1.04D-09 XBig12= 1.60D+02 5.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 9.85D-15 1.04D-09 XBig12= 1.30D+02 3.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 9.85D-15 1.04D-09 XBig12= 2.61D-01 4.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 9.85D-15 1.04D-09 XBig12= 2.30D-04 1.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 9.85D-15 1.04D-09 XBig12= 3.29D-08 1.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 9.85D-15 1.04D-09 XBig12= 3.97D-12 1.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.85D-15 1.04D-09 XBig12= 8.83D-16 2.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 454 with 96 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 127.06 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">146.224 0.712 131.560 7.871 0.621 103.389</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">231.782 -8.082 235.637 21.703 -1.007 188.751</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">PT2078.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T03:33:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.82289 -18.82070 -18.81281 -18.80773 -18.78156 -18.77758 -18.77156 -18.76588 -14.01049 -10.05209 -10.04597 -10.04115 -10.03570 -9.95800 -9.94758 -9.94262 -9.93030 -9.92346 -1.03020 -1.02656 -1.01979 -1.01481 -0.94977 -0.94672 -0.94086 -0.93546 -0.86474 -0.75049 -0.70314 -0.69877 -0.63982 -0.61862 -0.56933 -0.56534 -0.54428 -0.51106 -0.48003 -0.46697 -0.45802 -0.45448 -0.44287 -0.43208 -0.42682 -0.42133 -0.41718 -0.41066 -0.40617 -0.39904 -0.39240 -0.39039 -0.36745 -0.36489 -0.36014 -0.34666 -0.34499 -0.33856 -0.33347 -0.33206 -0.32589 -0.31993 -0.28940 -0.28547 -0.27936 -0.27348 -0.24859 -0.24414 -0.23656 -0.23202 -0.17890</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.06495 -0.06057 -0.05283 -0.04584 0.02656 0.02885 0.03494 0.04082 0.06550 0.08377 0.09596 0.09901 0.10735 0.11724 0.12115 0.12409 0.13239 0.14087 0.14968 0.15531 0.15780 0.16969 0.17680 0.18542 0.19236 0.20088 0.21143 0.21743 0.22836 0.24157 0.25011 0.25403 0.25863 0.26740 0.29285 0.29942 0.31449 0.31894 0.32657 0.34054 0.35131 0.35641 0.36178 0.36910 0.37365 0.38654 0.38903 0.40008 0.42238 0.42451 0.43395 0.45299 0.46129 0.46480 0.48400 0.48794 0.49876 0.50493 0.51583 0.52129 0.54481 0.57837 0.59767 0.60764 0.61017 0.61766 0.62221 0.63726 0.63977 0.64968 0.67285 0.67851 0.70339 0.72921 0.73369 0.75477 0.76943 0.77118 0.77878 0.79163 0.81288 0.82022 0.83846 0.84160 0.86446 0.87379 0.88139 0.88772 0.89658 0.91990 0.92137 0.93538 0.95504 0.97889 0.98863 1.01113 1.03093 1.04252 1.06231 1.09160 1.10523 1.11601 1.15285 1.17384 1.20854 1.24071 1.25949 1.37333 1.38825 1.43460 1.50294 1.54765 1.57865 1.59054 1.61728 1.68588 1.69644 1.70774 1.72715 22.35326 22.38046 22.40260 22.40689 22.55572 22.59086 22.62306 22.65386 22.66293 31.53847 41.44030 41.44650 41.45290 41.45973 41.51382 41.52419 41.52637 41.54054</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O O O O N C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.426012 -0.225992 -0.417771 -0.414577 -0.405976 -0.222730 -0.237183 -0.247146 -0.143101 -0.114073 -0.406052 -0.436869 -0.453201 -0.510756 0.166892 0.180155 0.221312 0.196929 0.299863 0.229866 0.228096 0.298565 0.230026 0.275380 0.259234 0.294164 0.257299 0.382605 0.382291 0.379164 0.379597</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O O O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.043407 -0.225992 -0.035480 -0.035413 -0.026379 -0.222730 -0.237183 -0.247146 -0.143101 0.185789 0.051911 0.091723 0.081412 0.040707 0.166892 0.180155 0.221312 0.196929</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">1.07086219e+00 -4.69065632e-01 -1.00554123e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.46224059e+02 7.11792671e-01 1.31560400e+02 7.87141475e+00 6.21363459e-01 1.03388539e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.1086 -0.0005 -0.0003 0.0003 3.9909 7.8379 16.1329 29.2824 34.2406</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">15.8360 29.2077 34.2210 37.8211 46.2144 48.7342 55.8888 58.7116 77.6763 105.5341 164.0800 204.2006 208.1424 218.4857 265.0524 275.5744 293.2655 310.7456 333.2006 382.0353 454.6156 460.6916 489.8185 490.2991 500.9447 525.4148 573.0198 589.0463 597.0286 616.7678 626.7980 642.2772 645.1997 666.2505 699.8398 749.8325 808.1543 841.9229 864.8664 883.8635 918.0464 970.3682 977.2943 994.7463 1016.8107 1034.8867 1039.4111 1048.1809 1056.3971 1092.6192 1167.0666 1181.8109 1187.0576 1210.9605 1245.1139 1253.6958 1262.7110 1266.7683 1274.3717 1296.9955 1317.1755 1330.8306 1372.1650 1385.2836 1389.7324 1413.3843 1432.2919 1438.0745 1439.3842 1460.3991 1654.8608 1668.5045 1677.4204 1680.8568 2871.3622 2900.7496 2995.8669 3005.5585 3051.7182 3061.9513 3065.0017 3068.2784 3087.7876 3503.0048 3511.7112 3520.0734 3520.3451</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">7.8040 6.4088 7.1125 11.3721 10.8399 8.8511 6.0636 9.8857 7.3423 5.8091 4.1669 4.2610 3.5901 4.7502 2.5594 3.3866 4.3938 4.7138 5.6224 4.5479 3.1418 2.6072 2.3503 2.2343 2.1636 4.1056 3.5440 1.8898 2.2271 1.7511 1.4323 1.4477 2.7554 4.5883 3.5681 2.5519 4.2503 3.9176 4.1262 2.6147 4.3661 2.2828 2.4256 2.6774 3.3732 2.9305 2.5399 2.5870 2.2254 2.1340 1.7100 1.4186 1.8476 1.4275 1.4274 1.4940 1.6869 1.6198 1.2779 1.7750 1.5885 1.4240 1.8489 1.5158 1.6123 1.4576 1.0917 1.0953 1.1531 1.0893 7.8952 8.3606 8.5928 8.3441 1.0707 1.0702 1.0599 1.0627 1.0982 1.0979 1.0851 1.0882 1.0870 1.0640 1.0640 1.0641 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0012 0.0032 0.0049 0.0096 0.0136 0.0124 0.0112 0.0201 0.0261 0.0381 0.0661 0.1047 0.0916 0.1336 0.1059 0.1515 0.2226 0.2682 0.3678 0.3911 0.3826 0.3260 0.3322 0.3165 0.3199 0.6678 0.6856 0.3863 0.4677 0.3925 0.3315 0.3519 0.6758 1.2000 1.0296 0.8454 1.6355 1.6361 1.8184 1.2035 2.1681 1.2664 1.3650 1.5609 2.0548 1.8492 1.6167 1.6746 1.4632 1.5010 1.3722 1.1674 1.5339 1.2333 1.3038 1.3835 1.5847 1.5315 1.2228 1.7592 1.6238 1.4859 2.0511 1.7139 1.8346 1.7156 1.3195 1.3346 1.4075 1.3688 12.7391 13.7133 14.2452 13.8896 5.2010 5.3054 5.6047 5.6559 6.0261 6.0646 6.0061 6.0359 6.1064 7.6923 7.7308 7.7688 7.7696</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.1974 0.1651 0.3427 0.9878 1.0953 0.8532 0.7283 0.3150 0.8362 4.3098 0.5681 6.2443 1.6366 2.7833 1.2995 6.4898 0.6050 3.5878 0.3178 3.2364 28.1967 31.0083 55.6335 34.8401 35.7826 39.3495 62.0789 72.5961 21.0751 87.8423 157.9089 98.5104 57.4514 14.7176 51.8002 15.0938 1.9070 8.2368 2.9324 13.5592 8.0966 50.2727 115.2760 62.1114 63.3017 573.6782 362.5440 57.0793 33.6548 117.2935 5.5117 19.8296 18.0462 3.9918 5.8636 22.1074 7.9382 21.1368 4.2499 10.3051 13.6650 5.0363 65.9843 17.2083 10.4892 20.2151 17.3207 38.4689 25.1068 23.5421 162.5670 239.0394 234.3957 225.3858 68.4554 36.0724 23.3418 18.0912 18.6219 3.9245 6.5929 5.9939 2.4008 23.2000 28.2065 31.4030 24.2562</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">-0.02 -0.21 -0.08 -0.08 -0.03 0.06 0.00 -0.03 -0.03 0.27 -0.02 -0.13 -0.11 0.23 0.06 -0.05 0.00 -0.06 0.28 0.02 -0.09 -0.18 0.10 0.04 -0.04 -0.04 0.09 -0.04 -0.05 0.06 -0.02 -0.01 0.05 -0.02 -0.03 0.04 -0.01 -0.05 0.02 -0.02 0.10 0.04 -0.05 -0.09 0.02 -0.02 -0.02 -0.02 0.19 -0.02 -0.07 -0.11 0.14 0.05 -0.05 -0.08 0.11 -0.07 -0.02 0.05 0.05 -0.03 0.06 -0.04 -0.03 0.05 0.03 -0.03 0.05 -0.05 -0.02 0.15 -0.12 -0.11 -0.09 0.02 0.10 0.03 0.01 0.14 0.03 -0.03 -0.23 -0.11 -0.01 -0.02 -0.08 0.41 0.00 -0.19 -0.17 0.26 0.07 0.03 0.12 -0.03 0.10 -0.11 -0.17 -0.06 -0.10 0.12 0.13 0.04 -0.14 0.02 -0.15 0.15 -0.08 -0.06 0.07 0.03 0.06 -0.07 0.10 0.03 0.25 -0.06 0.02 0.01 -0.03 0.05 -0.05 -0.05 0.13 -0.10 -0.06 0.00 0.02 -0.10 0.02 -0.01 -0.05 0.02 -0.09 0.04 0.01 -0.09 -0.07 -0.05 0.07 0.03 0.04 -0.07 0.03 -0.03 0.12 -0.04 0.05 -0.05 0.00 0.23 -0.03 -0.11 0.19 -0.20 -0.01 0.00 -0.01 -0.09 0.03 0.02 -0.15 0.01 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                        x3="0.037821"
                        y3="-1.909784"
                        z3="-1.91781"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.721078"
                        y3="-1.259602"
                        z3="0.867945"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.955983"
                        y3="-0.122781"
                        z3="0.148386"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.284345"
                        y3="0.615152"
                        z3="-0.147943"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.081678"
                        y3="1.095231"
                        z3="1.126376"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.959806"
                        y3="0.559121"
                        z3="0.966929"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.76815"
                        y3="-1.553354"
                        z3="0.417839"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.599913"
                        y3="1.217814"
                        z3="0.899696"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.016181"
                        y3="1.803144"
                        z3="-1.074422"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.382265"
                        y3="0.078898"
                        z3="0.693201"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.374596"
                        y3="-2.346779"
                        z3="-0.82422"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.269551"
                        y3="-0.137473"
                        z3="0.767228"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.926441"
                        y3="-0.074492"
                        z3="-0.720103"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.898064"
                        y3="0.347254"
                        z3="1.920752"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.683661"
                        y3="2.061708"
                        z3="1.488388"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.945609"
                        y3="1.635522"
                        z3="0.726168"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.802486"
                        y3="0.470648"
                        z3="2.070614"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.713914"
                        y3="-1.984541"
                        z3="0.782108"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.014386"
                        y3="-1.768651"
                        z3="1.184568"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.824622"
                        y3="1.80535"
                        z3="-0.009489"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.088056"
                        y3="1.747774"
                        z3="1.740136"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.001187"
                        y3="2.936758"
                        z3="-2.352446"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.213325"
                        y3="0.555103"
                        z3="1.244094"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.204561"
                        y3="-4.231397"
                        z3="-1.363338"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.049923"
                        y3="-0.907266"
                        z3="0.432183"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.09819999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5,11,13,15,17H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,13,10,18,16,17,15,9,5,8,3,6,4,7,1,2/E:(3,4)(7,8)(13,15)(14,16)/CRV:6.3,7.3,8.3,9.3,12.1,14.1,16.1,18.1/rA:31OO1OOOO1O1O1NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s9;s11;s1s2s10;s3s6s12;s4s7s13;s5s8s14;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
