<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129874</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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="2.0057"
                        y3="-0.1130"
                        z3="-1.1193"/>
                  <atom elementType="O" id="a2" x3="3.9886" y3="0.6713" z3="1.7725"/>
                  <atom elementType="O" id="a3" x3="2.6934" y3="2.6326" z3="0.3912"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.9299"
                        y3="-2.1147"
                        z3="-1.6359"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.5494"
                        y3="0.3853"
                        z3="0.0394"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.7229"
                        y3="-1.8989"
                        z3="0.5752"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.1447"
                        y3="0.5334"
                        z3="-0.3497"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.1763"
                        y3="1.3793"
                        z3="-0.5092"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.4067"
                        y3="-0.7304"
                        z3="0.0235"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.7400"
                        y3="2.4152"
                        z3="-0.6090"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.7534"
                        y3="-3.0303"
                        z3="0.7670"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8447"
                        y3="0.2948"
                        z3="1.0362"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9372"
                        y3="1.4607"
                        z3="0.6913"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2014"
                        y3="-0.2529"
                        z3="-0.3347"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2313"
                        y3="0.9781"
                        z3="-0.5770"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.6336"
                        y3="-1.7081"
                        z3="-0.3113"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.2067"
                        y3="0.5833"
                        z3="-0.2099"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.7392"
                        y3="-0.6981"
                        z3="0.1139"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.5506"
                        y3="1.0787"
                        z3="-0.2494"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.4761"
                        y3="-1.8663"
                        z3="0.4951"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.2751"
                        y3="-0.4457"
                        z3="1.6115"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.2608"
                        y3="1.7151"
                        z3="1.5137"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.9821"
                        y3="0.3501"
                        z3="-0.8164"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.1821"
                        y3="1.7563"
                        z3="-1.3478"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.8376"
                        y3="-2.3582"
                        z3="0.0664"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.5279"
                        y3="-1.8514"
                        z3="0.3016"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.0623"
                        y3="3.3289"
                        z3="0.1410"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.5277"
                        y3="-0.1258"
                        z3="1.9101"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.1287"
                        y3="-1.9807"
                        z3="-2.1705"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.9636"
                        y3="3.0254"
                        z3="-0.8440"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.6703"
                        y3="2.8184"
                        z3="-0.6451"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.7404"
                        y3="-3.0619"
                        z3="0.7083"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.2265"
                        y3="-3.8873"
                        z3="1.0337"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 5 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.12619999999987</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/C9H13N5O6/c10-7(18)3-4(8(11)19)13-14(12-3)9-6(17)5(16)2(1-15)20-9/h2,5-6,9,15-17H,1,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,18,12,13,19,20,15,10,11,8,9,7,4,2,3,5,6,1/E:(3,4)(7,8)(10,11)(12,13)(18,19)/CRV:3.3,4.3,7.3,8.3,12.2,13.2,18.1,19.1/rA:33OOOOO1O1NN2N2NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;;;s2;s3s12;s1s12;s1s7s13;s4s14;s8;s9s17;s5s10s17;s6s11s18;s12;s13;s14;s15;s16;s16;s3;s2;s4;s10;s10;s11;s11;/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-29320.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=000129874.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000129874</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">14 15 12 28 13 27 16 29 19 20 8 9 15 17 18 19 30 31 20 32 33 13 14 21 15 22 16 23 24 25 26 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.437 1.4437 1.4115 0.9721 1.4266 0.9725 1.4169 0.9725 1.2497 1.2498 1.3436 1.3435 1.4638 1.336 1.336 1.3969 1.0151 1.0146 1.3968 1.0152 1.0146 1.5172 1.5187 1.0972 1.5296 1.0948 1.5182 1.0978 1.0964 1.0949 1.0936 1.4019 1.4328 1.4328</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">14 12 13 16 8 8 9 7 7 19 19 30 20 20 32 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 12 12 16 1 1 1 7 7 13 4 4 4 14 14 25 8 8 18 9 9 17 5 5 10 6 6 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 2 3 4 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">15 28 27 29 9 15 15 17 18 30 31 31 32 33 33 13 14 21 14 21 21 12 15 22 15 22 22 12 16 23 16 23 23 7 13 24 13 24 24 14 25 26 25 26 26 18 19 19 17 20 20 10 17 17 11 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">108.3498 107.7314 107.3551 107.5832 118.39 120.7996 120.8104 100.9798 100.9852 122.0749 120.9109 117.0142 122.07 120.9169 117.0132 113.475 112.1302 109.1008 102.2639 109.1064 110.6004 111.2243 109.2302 107.1351 102.831 112.1701 114.2705 105.2077 109.7925 107.3791 113.4913 111.4086 109.3175 109.4477 107.5994 107.242 113.6339 106.4155 112.314 108.6733 107.7051 108.38 111.5585 111.5328 108.8668 109.8242 120.744 129.4318 109.8207 120.7474 129.4318 118.814 123.463 117.7135 118.8119 123.4617 117.7171</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">15 15 15 14 14 14 28 28 28 27 27 27 29 29 29 9 15 8 15 8 8 8 9 9 9 7 7 7 7 30 30 31 31 32 32 33 33 2 2 2 14 14 14 21 21 21 2 2 2 13 13 13 21 21 21 3 3 3 12 12 12 22 22 22 1 1 1 12 12 12 23 23 23 8 8 19 19 8 8 18 18 9 9 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 8 8 9 9 15 15 15 15 15 15 17 17 18 18 19 19 19 19 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">12 16 23 7 13 24 13 14 21 12 15 22 14 25 26 17 17 18 18 1 13 24 1 13 24 18 19 17 20 5 17 5 17 6 18 6 18 3 15 22 3 15 22 3 15 22 1 16 23 1 16 23 1 16 23 1 7 24 1 7 24 1 7 24 4 25 26 4 25 26 4 25 26 9 20 9 20 5 10 5 10 6 11 6 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">26.4305 148.899 -92.3488 -128.9799 -5.0604 115.9715 -177.3486 -62.0958 60.7779 177.5158 64.6991 -59.5717 -58.504 62.4964 -179.8731 -0.0209 179.9818 0.0104 -179.9923 -146.1411 93.5593 -30.564 33.8617 -86.4379 149.4388 0.0218 -179.9443 0.0048 179.9693 179.3876 0.4658 -0.5668 -179.4886 179.4059 0.4803 -0.5717 -179.4972 36.966 153.7633 -83.0042 -84.0114 32.7858 156.0184 158.8364 -84.3664 38.8662 -158.9728 80.9767 -42.9295 -37.0706 -157.121 78.9728 79.005 -41.0454 -164.9516 100.1041 -138.5581 -17.6917 -18.1045 103.2333 -135.9003 -139.9239 -18.5861 102.2803 62.1148 -56.4849 -178.4682 179.5274 60.9276 -61.0556 -55.4359 -174.0356 63.9811 -0.018 -179.9785 179.9443 -0.0162 -178.9129 -0.0452 1.1284 179.996 -178.837 0.0345 1.1198 179.9913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10731 NPrTT= 55737 LenC2= 9361 LenP2D= 30172.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 226 RedAO= T EigKep= 1.28D-03 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 45 out of a maximum of 186</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="93">0.00253 0.00355 0.00446 0.00495 0.00677 0.00872 0.01059 0.01400 0.01466 0.01558 0.01572 0.01739 0.01812 0.01941 0.02174 0.03407 0.03690 0.03801 0.04126 0.04795 0.04910 0.05081 0.05267 0.05355 0.05522 0.05888 0.06021 0.06215 0.06498 0.07040 0.07668 0.08079 0.08476 0.09138 0.11135 0.11719 0.13496 0.14018 0.15567 0.15837 0.15952 0.16069 0.16149 0.16388 0.16636 0.16957 0.18511 0.20031 0.21235 0.22089 0.22509 0.24633 0.24823 0.25126 0.25615 0.26157 0.27785 0.28149 0.29490 0.30524 0.30957 0.33247 0.33755 0.33998 0.34273 0.34329 0.34510 0.34586 0.35712 0.36748 0.37896 0.39154 0.39408 0.40575 0.43510 0.44510 0.44795 0.45187 0.45233 0.45530 0.46460 0.46958 0.47474 0.51608 0.52085 0.52892 0.52950 0.52991 0.55022 0.61321 0.83984 0.88797 1.01469</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.32495111D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00187790 0.00000449 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000329 0.00000259 0.00000259</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="176">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="176">2.84626 2.74817 2.78196 1.86913 2.74437 1.88976 2.76422 1.87488 2.41322 2.39860 2.57850 2.59166 2.80358 2.60276 2.59238 2.59032 1.92931 1.92551 2.59199 1.96688 1.92761 2.96064 2.91908 2.08611 2.91803 2.08950 2.89543 2.08631 2.07771 2.09757 2.08545 2.72560 2.82208 2.86398 1.91642 1.92326 1.85474 1.87597 2.01475 2.15480 2.11154 1.80426 1.81959 2.09706 2.07549 2.11061 2.12179 2.04330 2.11808 1.91861 1.88992 1.95385 1.82357 1.92079 1.95250 1.92228 1.88304 1.93121 1.80267 1.96331 1.95614 1.85807 1.88185 1.85487 2.00320 1.92608 1.93175 1.93272 1.86142 1.90216 1.93210 1.86558 1.97058 1.93718 1.94773 1.84174 1.91504 1.91560 1.90503 1.90433 2.06844 2.31042 1.88181 2.04443 2.35694 2.13746 2.14645 1.99927 2.17060 2.09982 2.01277 -0.02568 2.13224 -2.07912 -1.75386 0.34952 2.48190 1.71696 -2.58396 -0.42347 -0.35550 -2.31131 1.82618 -0.96213 1.17989 -3.03624 0.00873 3.08135 -0.00802 -3.08250 -1.74533 2.47706 0.32441 1.32361 -0.73718 -2.88983 -0.00572 3.13269 0.00372 -3.13724 -3.13735 0.00417 -0.00225 3.13927 3.14157 0.00054 -0.00436 3.13780 0.51304 2.52035 -1.65016 -1.51148 0.49583 2.60851 2.67287 -1.60301 0.50967 -2.34458 1.85818 -0.33887 -0.30018 -2.38061 1.70553 1.77730 -0.30312 -2.50017 1.51168 -2.66773 -0.57698 -0.52359 1.58019 -2.61224 -2.64113 -0.53735 1.55340 1.03415 -1.12667 3.06322 3.10123 0.94042 -1.15287 -0.98784 3.13453 1.04124 0.00130 -3.14109 -3.13651 0.00429 -3.13467 0.00699 0.00285 -3.13867 -0.00566 3.13539 3.13679 -0.00535</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="176">0.00006 -0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00004 0.00002 0.00022 -0.00028 -0.00011 0.00014 0.00007 0.00004 0.00009 -0.00001 0.00001 0.00000 0.00017 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00005 -0.00012 -0.00008 -0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00008 -0.00003 0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00004 -0.00005 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00015 -0.00014 0.00000 0.00014 -0.00014 0.00007 -0.00017 0.00010 0.00008 0.00023 -0.00031 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 0.00002 0.00004 0.00005 -0.00002 -0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="176">0.00012 -0.00011 0.00003 0.00000 -0.00017 0.00006 0.00021 0.00002 -0.00006 -0.00004 -0.00038 0.00041 0.00005 0.00011 0.00008 -0.00001 -0.00001 0.00002 0.00024 0.00022 0.00000 0.00008 -0.00005 -0.00002 0.00002 0.00006 0.00002 -0.00005 0.00003 -0.00005 0.00001 -0.00004 -0.00033 0.00070 0.00008 0.00008 0.00015 -0.00001 -0.00002 0.00047 -0.00036 0.00019 -0.00016 -0.00010 0.00004 0.00007 -0.00019 -0.00026 0.00039 -0.00036 0.00013 -0.00001 0.00011 0.00007 0.00006 -0.00021 0.00012 0.00020 0.00002 -0.00017 0.00002 -0.00006 0.00001 -0.00006 0.00018 0.00001 -0.00009 0.00015 0.00001 -0.00015 0.00008 0.00005 -0.00014 -0.00011 -0.00006 0.00006 0.00026 -0.00012 -0.00004 -0.00014 0.00021 -0.00005 0.00014 -0.00024 0.00011 0.00003 -0.00033 0.00029 0.00012 0.00023 -0.00035 -0.00031 -0.00013 -0.00027 -0.00009 0.00010 -0.00015 0.00064 0.00065 0.00081 0.00032 0.00034 0.00010 0.00048 0.00069 0.00065 -0.00013 0.00129 0.00031 -0.00110 -0.00199 -0.00215 -0.00206 -0.00049 -0.00065 -0.00056 -0.00011 0.00191 -0.00035 0.00101 0.00037 -0.00018 0.00041 -0.00014 0.00077 0.00132 0.00125 0.00180 -0.00036 -0.00030 -0.00034 -0.00040 -0.00034 -0.00038 -0.00057 -0.00051 -0.00055 0.00069 0.00062 0.00059 0.00040 0.00032 0.00030 0.00058 0.00050 0.00048 0.00001 0.00024 0.00026 0.00018 0.00041 0.00043 0.00036 0.00059 0.00061 -0.00070 -0.00073 -0.00076 -0.00066 -0.00069 -0.00072 -0.00058 -0.00061 -0.00065 0.00030 -0.00141 -0.00210 -0.00381 0.00084 0.00139 0.00342 0.00397 -0.00105 -0.00158 0.00078 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="176">0.00006 -0.00003 0.00005 0.00000 -0.00009 -0.00005 -0.00010 0.00001 0.00027 -0.00028 -0.00018 0.00008 0.00008 0.00002 0.00008 -0.00001 0.00003 -0.00002 0.00005 -0.00015 -0.00002 0.00014 0.00002 0.00003 0.00002 0.00000 0.00010 0.00003 0.00004 0.00002 0.00001 0.00006 -0.00010 -0.00036 -0.00008 -0.00007 -0.00008 -0.00026 -0.00004 0.00007 -0.00001 0.00005 0.00009 0.00016 -0.00006 -0.00010 0.00022 0.00003 -0.00025 0.00000 0.00000 -0.00002 0.00007 -0.00001 -0.00002 0.00023 -0.00008 -0.00013 -0.00004 0.00003 0.00000 0.00006 0.00007 -0.00013 0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00011 -0.00006 -0.00004 -0.00007 0.00001 -0.00001 -0.00018 -0.00003 0.00011 0.00010 0.00005 -0.00003 -0.00002 -0.00015 0.00014 0.00001 0.00005 -0.00009 0.00004 0.00014 0.00029 -0.00043 -0.00097 -0.00086 -0.00091 0.00079 0.00075 0.00074 0.00083 0.00091 0.00086 0.00034 0.00031 0.00044 0.00060 0.00056 0.00057 0.00018 0.00042 -0.00035 -0.00059 -0.00065 -0.00066 -0.00051 -0.00039 -0.00040 -0.00026 0.00006 0.00006 0.00036 0.00019 0.00012 0.00040 0.00023 0.00051 0.00059 0.00024 -0.00070 -0.00105 -0.00035 -0.00036 -0.00037 -0.00038 -0.00039 -0.00040 -0.00039 -0.00040 -0.00041 0.00078 0.00063 0.00065 0.00081 0.00066 0.00068 0.00083 0.00068 0.00070 0.00000 0.00003 -0.00011 -0.00021 -0.00018 -0.00032 -0.00022 -0.00019 -0.00033 -0.00013 -0.00010 -0.00027 0.00002 0.00005 -0.00012 0.00000 0.00002 -0.00015 -0.00028 -0.00006 -0.00027 -0.00006 0.00155 0.00127 0.00155 0.00127 -0.00124 -0.00090 -0.00147 -0.00113</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="176">0.00018 -0.00014 0.00008 0.00000 -0.00026 0.00002 0.00011 0.00002 0.00021 -0.00033 -0.00056 0.00049 0.00013 0.00013 0.00016 -0.00002 0.00002 0.00000 0.00029 0.00008 -0.00002 0.00022 -0.00003 0.00000 0.00004 0.00006 0.00012 -0.00003 0.00007 -0.00003 0.00002 0.00002 -0.00043 0.00034 -0.00001 0.00001 0.00007 -0.00027 -0.00006 0.00054 -0.00037 0.00024 -0.00007 0.00006 -0.00003 -0.00003 0.00005 -0.00021 0.00016 -0.00036 0.00013 -0.00004 0.00017 0.00006 0.00004 0.00002 0.00004 0.00007 -0.00002 -0.00015 0.00003 0.00000 0.00008 -0.00019 0.00021 -0.00001 -0.00011 0.00020 0.00003 -0.00004 0.00002 0.00001 -0.00021 -0.00010 -0.00007 -0.00011 0.00022 -0.00002 0.00006 -0.00009 0.00018 -0.00008 -0.00001 -0.00011 0.00012 0.00008 -0.00042 0.00034 0.00027 0.00052 -0.00078 -0.00129 -0.00099 -0.00118 0.00070 0.00085 0.00060 0.00147 0.00156 0.00168 0.00066 0.00065 0.00054 0.00108 0.00125 0.00122 0.00005 0.00171 -0.00004 -0.00169 -0.00264 -0.00281 -0.00257 -0.00088 -0.00105 -0.00081 -0.00004 0.00197 0.00001 0.00120 0.00049 0.00022 0.00064 0.00037 0.00137 0.00156 0.00055 0.00075 -0.00071 -0.00066 -0.00071 -0.00078 -0.00073 -0.00078 -0.00096 -0.00091 -0.00096 0.00147 0.00125 0.00124 0.00121 0.00098 0.00098 0.00141 0.00118 0.00118 0.00001 0.00027 0.00015 -0.00003 0.00024 0.00012 0.00014 0.00041 0.00029 -0.00083 -0.00083 -0.00104 -0.00064 -0.00064 -0.00085 -0.00059 -0.00059 -0.00079 0.00002 -0.00148 -0.00238 -0.00387 0.00240 0.00267 0.00497 0.00524 -0.00229 -0.00248 -0.00069 -0.00088</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="176">2.84644 2.74803 2.78203 1.86913 2.74411 1.88977 2.76434 1.87490 2.41344 2.39828 2.57794 2.59214 2.80372 2.60289 2.59254 2.59030 1.92934 1.92551 2.59228 1.96696 1.92759 2.96086 2.91905 2.08611 2.91807 2.08956 2.89554 2.08629 2.07778 2.09755 2.08546 2.72562 2.82165 2.86432 1.91642 1.92327 1.85481 1.87570 2.01469 2.15534 2.11117 1.80450 1.81952 2.09713 2.07547 2.11057 2.12183 2.04310 2.11824 1.91825 1.89005 1.95381 1.82374 1.92085 1.95254 1.92230 1.88308 1.93128 1.80265 1.96316 1.95617 1.85807 1.88193 1.85468 2.00340 1.92607 1.93164 1.93291 1.86145 1.90212 1.93211 1.86559 1.97037 1.93708 1.94766 1.84163 1.91526 1.91558 1.90509 1.90423 2.06861 2.31034 1.88180 2.04433 2.35706 2.13754 2.14604 1.99961 2.17086 2.10034 2.01199 -0.02696 2.13125 -2.08030 -1.75316 0.35037 2.48250 1.71844 -2.58239 -0.42179 -0.35484 -2.31066 1.82672 -0.96105 1.18114 -3.03503 0.00878 3.08306 -0.00806 -3.08419 -1.74798 2.47425 0.32184 1.32273 -0.73823 -2.89064 -0.00576 3.13466 0.00373 -3.13605 -3.13686 0.00439 -0.00161 3.13964 -3.14025 0.00211 -0.00381 3.13855 0.51233 2.51969 -1.65087 -1.51226 0.49510 2.60772 2.67191 -1.60392 0.50871 -2.34311 1.85943 -0.33763 -0.29898 -2.37962 1.70650 1.77871 -0.30194 -2.49900 1.51168 -2.66746 -0.57682 -0.52362 1.58042 -2.61213 -2.64099 -0.53694 1.55369 1.03331 -1.12750 3.06219 3.10059 0.93977 -1.15372 -0.98843 3.13394 1.04044 0.00132 3.14062 -3.13888 0.00042 -3.13228 0.00966 0.00782 -3.13342 -0.00795 3.13291 3.13610 -0.00623</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">0.000308 0.000057 0.007672 0.001878</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">-1.135674e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">14 15 12 28 13 27 16 29 19 20 8 9 15 17 18 19 30 31 20 32 33 13 14 21 15 22 16 23 24 25 26 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.5062 1.4543 1.4721 0.9891 1.4523 1.0 1.4628 0.9921 1.277 1.2693 1.3645 1.3714 1.4836 1.3773 1.3718 1.3707 1.0209 1.0189 1.3716 1.0408 1.02 1.5667 1.5447 1.1039 1.5442 1.1057 1.5322 1.104 1.0995 1.11 1.1036 1.4423 1.4934 1.5156</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">14 12 13 16 8 8 9 7 7 19 19 30 20 20 32 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 12 12 16 1 1 1 7 7 13 4 4 4 14 14 25 8 8 18 9 9 17 5 5 10 6 6 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 2 3 4 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">15 28 27 29 9 15 15 17 18 30 31 31 32 33 33 13 14 21 14 21 21 12 15 22 15 22 22 12 16 23 16 23 23 7 13 24 13 24 24 14 25 26 25 26 26 18 19 19 17 20 20 10 17 17 11 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">109.8029 110.195 106.2688 107.4849 115.4368 123.461 120.9824 103.3763 104.255 120.1529 118.9171 120.929 121.5695 117.0727 121.3573 109.9285 108.2844 111.9473 104.4827 110.053 111.8701 110.1386 107.89 110.6499 103.2851 112.4894 112.0785 106.4594 107.8223 106.2764 114.7746 110.3564 110.681 110.7366 106.6518 108.9856 110.7011 106.8899 112.9057 110.9924 111.5968 105.5241 109.7236 109.7557 109.15 109.11 118.5127 132.377 107.8197 117.1374 135.043 122.4675 122.9827 114.5498 124.3659 120.3107 115.3233</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">15 15 15 14 14 14 28 28 28 27 27 27 29 29 29 9 15 8 15 8 8 8 9 9 9 7 7 7 7 30 30 31 31 32 32 33 33 2 2 2 14 14 14 21 21 21 2 2 2 13 13 13 21 21 21 3 3 3 12 12 12 22 22 22 1 1 1 12 12 12 23 23 23 8 8 19 19 8 8 18 18 9 9 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 8 8 9 9 15 15 15 15 15 15 17 17 18 18 19 19 19 19 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">12 16 23 7 13 24 13 14 21 12 15 22 14 25 26 17 17 18 18 1 13 24 1 13 24 18 19 17 20 5 17 5 17 6 18 6 18 3 15 22 3 15 22 3 15 22 1 16 23 1 16 23 1 16 23 1 7 24 1 7 24 1 7 24 4 25 26 4 25 26 4 25 26 9 20 9 20 5 10 5 10 6 11 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-1.4712 122.1684 -119.125 -100.4887 20.0261 142.2024 98.3747 -148.0498 -24.2628 -20.3689 -132.4285 104.6325 -55.1259 67.603 -173.9639 0.5 176.5485 -0.4593 -176.6143 -100.0002 141.9253 18.5875 75.8372 -42.2373 -165.5751 -0.3277 179.4901 0.2131 -179.7508 -179.7567 0.239 -0.1291 179.8667 -180.0015 0.0312 -0.2499 179.7827 29.3952 144.4053 -94.547 -86.6013 28.4088 149.4565 153.1443 -91.8456 29.2021 -134.3348 106.4658 -19.416 -17.1992 -136.3986 97.7196 101.8319 -17.3675 -143.2493 86.6126 -152.8497 -33.0583 -29.9997 90.538 -149.6706 -151.3256 -30.7879 89.0035 59.2522 -64.5535 175.5098 177.6875 53.8819 -66.0548 -56.5992 179.5952 59.6585 0.0746 180.0291 -179.7086 0.2458 -179.6036 0.4007 0.1634 -179.8323 -0.3241 179.6446 179.7246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="2.0057"
                                 y3="-0.1130"
                                 z3="-1.1193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.9886" y3="0.6713" z3="1.7725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.6934" y3="2.6326" z3="0.3912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.9299"
                                 y3="-2.1147"
                                 z3="-1.6359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.5494"
                                 y3="0.3853"
                                 z3="0.0394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.7229"
                                 y3="-1.8989"
                                 z3="0.5752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.1447"
                                 y3="0.5334"
                                 z3="-0.3497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.1763"
                                 y3="1.3793"
                                 z3="-0.5092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.4067"
                                 y3="-0.7304"
                                 z3="0.0235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.7400"
                                 y3="2.4152"
                                 z3="-0.6090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.7534"
                                 y3="-3.0303"
                                 z3="0.7670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8447"
                                 y3="0.2948"
                                 z3="1.0362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.9372"
                                 y3="1.4607"
                                 z3="0.6913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2014"
                                 y3="-0.2529"
                                 z3="-0.3347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.2313"
                                 y3="0.9781"
                                 z3="-0.5770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.6336"
                                 y3="-1.7081"
                                 z3="-0.3113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.2067"
                                 y3="0.5833"
                                 z3="-0.2099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.7392"
                                 y3="-0.6981"
                                 z3="0.1139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.5506"
                                 y3="1.0787"
                                 z3="-0.2494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.4761"
                                 y3="-1.8663"
                                 z3="0.4951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.2751"
                                 y3="-0.4457"
                                 z3="1.6115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.2608"
                                 y3="1.7151"
                                 z3="1.5137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.9821"
                                 y3="0.3501"
                                 z3="-0.8164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.1821"
                                 y3="1.7563"
                                 z3="-1.3478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.8376"
                                 y3="-2.3582"
                                 z3="0.0664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.5279"
                                 y3="-1.8514"
                                 z3="0.3016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.0623"
                                 y3="3.3289"
                                 z3="0.1410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.5277"
                                 y3="-0.1258"
                                 z3="1.9101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.1287"
                                 y3="-1.9807"
                                 z3="-2.1705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.9636"
                                 y3="3.0254"
                                 z3="-0.8440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.6703"
                                 y3="2.8184"
                                 z3="-0.6451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.7404"
                                 y3="-3.0619"
                                 z3="0.7083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.2265"
                                 y3="-3.8873"
                                 z3="1.0337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 5 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.12619999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N5O6/c10-7(18)3-4(8(11)19)13-14(12-3)9-6(17)5(16)2(1-15)20-9/h2,5-6,9,15-17H,1,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,18,12,13,19,20,15,10,11,8,9,7,4,2,3,5,6,1/E:(3,4)(7,8)(10,11)(12,13)(18,19)/CRV:3.3,4.3,7.3,8.3,12.2,13.2,18.1,19.1/rA:33OOOOO1O1NN2N2NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;;;s2;s3s12;s1s12;s1s7s13;s4s14;s8;s9s17;s5s10s17;s6s11s18;s12;s13;s14;s15;s16;s16;s3;s2;s4;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.592983 0.000000 3.208249 2.726212 0.000000 2.824221 4.402548 5.308006 0.000000 6.675345 8.716816 7.591592 8.997508 0.000000 6.235193 8.216245 7.857306 7.968744 2.487520 0.000000 2.373676 4.648324 3.606991 5.026839 4.424332 4.424369 0.000000 3.567114 5.690660 4.166060 6.288940 3.559045 4.290418 1.343572 0.000000 2.739863 4.933804 4.588637 4.845203 4.290338 3.559066 1.343545 2.308005 0.000000 6.298037 8.273088 6.514315 8.966710 2.279483 4.473710 4.066275 2.766877 4.626634 0.000000 5.118554 6.905319 7.209972 6.237960 4.473627 2.279426 4.066312 4.626695 2.766936 5.957636 0.000000 2.348702 1.411523 2.429861 3.758120 7.461536 6.939612 3.303659 4.442166 3.556431 7.110630 5.680782 0.000000 2.399895 2.449569 1.426621 4.708524 6.607378 6.583094 2.505569 3.337920 3.277307 5.901902 5.813376 1.517180 0.000000 1.436965 2.431897 3.018461 2.385400 7.786023 7.175177 3.437278 4.675338 3.657144 7.441575 5.785995 1.518742 2.363748 0.000000 1.443705 3.635516 2.410916 4.239000 5.843616 5.843697 1.463830 2.441740 2.441847 5.174950 5.175137 2.381674 1.529635 2.335672 0.000000 2.418112 3.182733 4.496572 1.416927 8.453804 7.412178 4.393330 5.718946 4.170373 8.453414 5.650727 2.539631 3.731524 1.518207 3.613490 0.000000 4.365336 6.505336 5.345272 6.853506 2.364233 3.012733 2.067336 1.336009 2.240599 2.422013 3.770666 5.210819 4.330577 5.473788 3.480011 6.274544 0.000000 3.985900 6.118325 5.551432 6.099775 3.012728 2.364272 2.067353 2.240692 1.335953 3.770732 2.421962 4.780024 4.302293 4.980861 3.480066 5.483418 1.401923 0.000000 5.748856 7.816239 6.466259 8.250943 1.249724 3.094472 3.450734 2.407313 3.637502 1.396931 4.598573 6.570170 5.580931 6.882582 4.794164 7.706025 1.432846 2.563235 0.000000 5.076109 7.061410 6.853804 6.755716 3.094501 1.249796 3.450750 3.637584 2.407300 4.598665 1.396825 5.768367 5.530338 5.960338 4.794249 6.164718 2.563229 1.432839 3.222089 0.000000 2.764152 2.051753 3.337670 4.008682 7.052366 6.257932 3.265023 4.442989 3.129672 7.021168 4.860262 1.097157 2.143666 2.164000 2.811807 2.671392 4.945995 4.291983 6.302819 5.083144 0.000000 3.290823 2.932130 2.038174 5.631291 6.140061 6.227282 2.616124 3.185018 3.313868 5.477590 5.671136 2.180366 1.094796 3.324986 2.216995 4.547428 4.034269 4.096703 5.163632 5.275262 2.389022 0.000000 2.052405 2.608757 2.885975 2.597988 8.574388 8.146262 4.157149 5.269034 4.597225 7.996154 6.843261 2.174595 2.772762 1.097787 2.831713 2.147735 6.222818 5.890455 7.589066 6.952755 3.072759 3.833806 0.000000 2.055435 4.334736 2.464965 4.755844 6.054259 6.412288 2.062059 2.531290 3.253986 5.020662 6.000090 3.253256 2.194421 3.023380 1.096425 4.368782 3.762275 4.085907 4.905515 5.468266 3.847195 2.862879 3.178016 0.000000 2.671865 3.662438 5.003436 2.037213 7.880056 6.596211 4.174758 5.514673 3.630021 8.155142 4.692530 2.824707 3.973061 2.173826 3.758332 1.094944 5.845830 4.868808 7.260930 5.353612 2.522181 4.601385 3.069871 4.655078 0.000000 3.376756 2.969580 4.845583 2.044710 9.352484 8.255472 5.286270 6.605507 5.067964 9.348328 6.407896 2.824708 4.222985 2.172483 4.432333 1.093597 7.179431 6.375098 8.611112 7.006688 2.960902 4.986286 2.528720 5.189451 1.780247 0.000000 3.665820 3.665414 0.972482 6.023129 7.238072 7.809415 3.595338 3.835653 4.752650 5.921489 7.442504 3.258726 1.951577 3.788553 2.594676 5.295746 5.087810 5.537948 6.059741 6.907428 4.056508 2.265184 3.670899 2.337595 5.740188 5.739380 0.000000 3.941816 0.972076 3.644240 4.109404 9.281944 8.543901 5.231879 6.376045 5.317246 9.008741 7.013916 1.942446 3.273094 2.610432 4.274402 2.870140 7.095729 6.544303 8.448266 7.354235 2.294712 3.770767 2.820986 5.034804 3.352503 2.359018 4.598137 0.000000 2.419598 4.829056 5.294745 0.972458 8.332757 7.381733 4.511226 5.708112 4.344645 8.303087 5.793571 3.942269 4.631717 2.522051 3.859257 1.945729 6.235747 5.528110 7.593655 6.207439 4.169938 5.542681 2.827456 4.293164 2.287131 2.843547 5.888301 4.695652 0.000000 5.883816 7.792364 5.803590 8.635281 3.203948 5.180675 3.794811 2.452790 4.625616 1.015069 6.382116 6.687875 5.368731 7.000990 4.675459 8.137127 2.634166 4.034994 2.118433 5.095054 6.746999 5.012104 7.443167 4.364775 7.966549 9.012111 5.130498 8.581067 7.996046 0.000000 7.306637 9.242910 7.438583 9.963965 2.530441 4.963831 5.078340 3.781205 5.587423 1.014560 6.686526 8.103737 6.876654 8.455347 6.182251 9.463370 3.354757 4.640388 2.106386 5.297262 7.999073 6.407467 8.999215 5.989360 9.147239 10.359062 6.797534 9.990023 9.283459 1.730675 0.000000 4.424613 6.118231 6.657242 5.310759 5.180646 3.203996 3.794786 4.625643 2.452794 6.382124 1.015191 4.922184 5.255829 4.951375 4.675596 4.690867 4.034924 2.634096 5.094996 2.118388 4.093106 5.241488 6.022330 5.580198 3.702609 5.420858 7.001377 6.149625 4.942309 6.663893 7.200954 0.000000 6.065663 7.743005 8.193126 6.940471 4.963830 2.530449 5.078413 5.587534 3.781295 6.686602 1.014594 6.573206 6.786364 6.674090 6.182463 6.395210 4.640388 3.354771 5.297239 2.106379 5.695864 6.616536 7.741133 7.010015 5.377632 7.092445 8.441816 7.780500 6.525350 7.201007 7.331912 1.730799 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5627157 0.1968201 0.1635430</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.72848 -14.14578 -14.08370 -14.08160 -14.01695 -14.01663 -10.03315 -10.01143 -10.01099 -9.99229 -9.98307 -9.97285 -9.97163 -9.96914 -9.96375 -1.09371 -1.01918 -0.98437 -0.97420 -0.96116 -0.95842 -0.95351 -0.89235 -0.84049 -0.82069 -0.81884 -0.74731 -0.73013 -0.67277 -0.66453 -0.61297 -0.58078 -0.57597 -0.57140 -0.54650 -0.53733 -0.51915 -0.50267 -0.49419 -0.49404 -0.47703 -0.47445 -0.46356 -0.45784 -0.44866 -0.44441 -0.41288 -0.40759 -0.40098 -0.38110 -0.37467 -0.37027 -0.35545 -0.35039 -0.33585 -0.32932 -0.31748 -0.30823 -0.30104 -0.29573 -0.28599 -0.27301 -0.25832 -0.25303 -0.24454 -0.22984 -0.22962 -0.22392 -0.22315 -0.17486</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.10018 -0.09079 -0.01298 0.00896 0.02563 0.02878 0.05036 0.05821 0.06043 0.06910 0.07844 0.08338 0.09139 0.09458 0.10142 0.10935 0.11547 0.12174 0.12474 0.13542 0.14720 0.15744 0.16424 0.17237 0.18681 0.19145 0.19648 0.20040 0.20921 0.21126 0.22823 0.23138 0.23769 0.24629 0.24895 0.26135 0.27007 0.28708 0.30655 0.31161 0.31277 0.31609 0.32378 0.32912 0.34078 0.34624 0.34971 0.36434 0.37054 0.37977 0.38133 0.39048 0.40071 0.41143 0.42176 0.42422 0.42651 0.43389 0.45576 0.45806 0.46871 0.47680 0.49592 0.50708 0.50829 0.51519 0.53564 0.53935 0.54569 0.55201 0.57822 0.58881 0.60240 0.60510 0.62131 0.63215 0.63523 0.66298 0.70087 0.71371 0.72318 0.74294 0.75410 0.76342 0.77343 0.78025 0.78765 0.79047 0.81568 0.82432 0.83706 0.85533 0.87088 0.87718 0.88849 0.90404 0.91325 0.93432 0.94478 0.95370 0.96223 0.97363 1.00435 1.00775 1.01919 1.03190 1.03815 1.04910 1.05128 1.06698 1.10099 1.12817 1.13866 1.14394 1.15349 1.17062 1.18805 1.19914 1.26734 1.30892 1.38956 1.39911 1.40619 1.48236 1.54589 1.66127 1.66593 1.68758 1.75852 1.79151 1.81249 22.24275 22.38594 22.49814 22.54302 22.55325 22.58788 22.59616 22.63269 22.69847 31.33372 31.43801 31.47351 31.50218 31.55242 41.48398 41.48988 41.52291 41.54490 41.55382 41.58319</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9223</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-156.2812 -97.7021 -116.4508</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.9979 10.6770 -12.1215</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-32.8032 25.7760 7.0272 -17.9979 10.6770 -12.1215</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">66.2261 14.7322 -7.4562 -74.0685 50.0085 10.1119 -17.4207 -5.7689 3.3014 -29.2797</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6533.6853 -1424.9264 -539.2194 -384.0180 315.1740 46.1601 -117.5670 -18.7755 10.7357 -1282.3988 -1096.5607 -392.0619 -204.1488 23.5205 -0.6216</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="2.208421"
                                 y3="0.770752"
                                 z3="-1.20173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.259115"
                                 y3="0.58118"
                                 z3="1.720976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.932567"
                                 y3="2.775045"
                                 z3="1.006391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.298398"
                                 y3="-1.67876"
                                 z3="-2.234676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.299829"
                                 y3="-0.607983"
                                 z3="-0.586758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.925745"
                                 y3="-2.616038"
                                 z3="2.002507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.046349"
                                 y3="0.781783"
                                 z3="-0.120473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="1.130929"
                                 z3="-0.774902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-0.040628"
                                 y3="-0.342494"
                                 z3="0.660104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="1.285221"
                                 z3="-1.753008">
                              <property dictRef="g:atomicType">
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                                 x3="-3.069977"
                                 y3="-2.372042"
                                 z3="1.107714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="2.967279"
                                 y3="0.300245"
                                 z3="1.073325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="2.086421"
                                 y3="1.595734"
                                 z3="1.054552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.01014"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.335958"
                                 y3="1.495088"
                                 z3="-0.291216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.086636"
                                 y3="-1.486743"
                                 z3="-0.800115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.998567"
                                 y3="0.165782"
                                 z3="-0.37977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.340809"
                                 y3="-0.755079"
                                 z3="0.514471">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-3.395636"
                                 y3="0.236682"
                                 z3="-0.902613">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-1.997381"
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                                 z3="1.574675">
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                                 id="a22"
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                                 y3="1.648188"
                                 z3="1.914204">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="4.217183"
                                 y3="0.37795"
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                                 x3="1.102395"
                                 y3="2.477792"
                                 z3="-0.72548">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="2.092321"
                                 y3="-1.862198"
                                 z3="-0.480046">
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                              </property>
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                                 x3="3.874291"
                                 y3="-2.078982"
                                 z3="-0.303403">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="3.833306"
                                 y3="2.487041"
                                 z3="1.331589">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="4.238983"
                                 y3="0.286705"
                                 z3="2.665012">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="2.667073"
                                 y3="-1.080412"
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-2.88265"
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                                 z3="-1.984406">
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                                 x3="-4.564469"
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                                 z3="-2.150834">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.718269"
                                 y3="-1.831599"
                                 z3="0.498648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.380578"
                                 y3="-3.207066"
                                 z3="1.604466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 5 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.12619999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N5O6/c10-7(18)3-4(8(11)19)13-14(12-3)9-6(17)5(16)2(1-15)20-9/h2,5-6,9,15-17H,1,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,18,12,13,19,20,15,10,11,8,9,7,4,2,3,5,6,1/E:(3,4)(7,8)(10,11)(12,13)(18,19)/CRV:3.3,4.3,7.3,8.3,12.2,13.2,18.1,19.1/rA:33OOOOO1O1NN2N2NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;;;s2;s3s12;s1s12;s1s7s13;s4s14;s8;s9s17;s5s10s17;s6s11s18;s12;s13;s14;s15;s16;s16;s3;s2;s4;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.575401 0.000000 3.068774 2.661467 0.000000 2.873175 4.655909 5.520392 0.000000 6.681049 8.944008 8.141901 7.848264 0.000000 5.617871 6.097888 6.703924 6.056037 4.703299 0.000000 2.417394 4.602019 3.684179 4.593468 4.586735 4.122766 0.000000 3.354162 5.936342 4.704146 5.418642 3.647608 4.667307 1.364484 0.000000 3.124734 4.523982 4.321903 4.616757 4.445891 2.784687 1.371445 2.313049 0.000000 5.889841 8.651529 7.275981 7.553860 2.321440 6.054146 4.056584 2.720629 4.623565 0.000000 6.562939 7.925478 7.907800 7.225539 2.737823 2.336219 4.600711 4.438482 3.673742 4.677204 0.000000 2.443996 1.472147 2.475948 3.868975 7.509435 4.952143 3.192000 4.543120 3.103445 7.247164 6.602330 0.000000 2.405470 2.488783 1.452260 4.796897 6.952298 5.264103 2.491002 3.702611 2.904591 6.378874 6.506497 1.566702 0.000000 1.506177 2.445449 3.141885 2.468423 7.555086 5.469171 3.293700 4.490732 3.459081 7.110436 6.898443 1.544708 2.459909 0.000000 1.454267 3.664560 2.423063 4.207318 6.022653 5.222818 1.483593 2.509020 2.485298 5.183719 6.026936 2.439433 1.544155 2.422313 0.000000 2.455369 3.465099 4.631419 1.462764 7.441613 5.022867 3.853760 4.936771 3.636114 7.331075 6.505955 2.591785 3.733883 1.532194 3.495021 0.000000 4.329014 6.613946 5.748546 5.907694 2.436670 3.816374 2.151366 1.377319 2.274469 2.410423 3.130667 5.175828 4.559514 5.231309 3.590815 5.363471 0.000000 4.227356 5.882210 5.564666 5.471127 3.160719 2.418614 2.165481 2.297395 1.371826 3.815522 2.440600 4.470531 4.190932 4.723515 3.588519 4.676081 1.442325 0.000000 5.637389 8.099205 7.080518 7.088963 1.277023 4.762153 3.571574 2.467975 3.746146 1.370738 3.309518 6.662962 5.977496 6.647647 4.934103 6.708245 1.493383 2.685896 0.000000 5.435880 6.564376 6.699082 6.165287 3.440715 1.269286 3.596549 3.797764 2.464841 4.841765 1.371622 5.260840 5.268933 5.631673 4.923300 5.297452 2.733289 1.515552 3.521486 0.000000 3.069200 2.144915 3.381774 4.076670 7.063291 3.974806 3.196972 4.544899 2.634849 7.142699 5.816681 1.103922 2.204373 2.207981 2.953736 2.648390 4.883558 3.918366 6.370059 4.448495 0.000000 3.338245 3.064403 2.112878 5.649106 6.614621 4.854680 2.589206 3.702487 2.755144 6.232190 6.060584 2.236613 1.105717 3.399666 2.211463 4.479261 4.354590 3.899815 5.732161 4.862904 2.424415 0.000000 2.102274 2.451773 3.222365 2.713376 8.574954 6.544968 4.233293 5.369423 4.534115 7.969362 8.000813 2.188946 3.029732 1.104030 3.120101 2.182044 6.228779 5.805505 7.616271 6.735405 3.048884 4.066840 0.000000 2.089042 4.421218 2.537177 4.937310 6.222963 6.123918 2.087514 2.581136 3.343704 4.990145 6.655087 3.384553 2.216945 3.287889 1.099474 4.433996 3.883410 4.237710 5.028542 5.676676 4.002747 2.782196 3.756495 0.000000 2.732532 3.938222 4.941612 2.137053 6.514908 3.979958 3.362429 4.385174 2.856381 6.656232 5.424965 2.802619 3.783162 2.174308 3.446609 1.109988 4.567069 3.741812 5.890801 4.235991 2.476776 4.306311 3.097069 4.458218 0.000000 3.420979 3.364917 5.115074 2.054664 8.310257 5.352195 4.782319 5.937899 4.389798 8.353317 7.092249 2.894611 4.306281 2.169922 4.383750 1.103571 6.287707 5.442325 7.653312 5.852528 2.839363 4.996646 2.515812 5.350304 1.803778 0.000000 3.464621 1.991291 1.000016 5.509834 8.911067 7.010001 4.399708 5.532014 4.844019 8.167259 8.444887 2.366173 1.980602 3.107689 3.139142 4.570846 6.505977 6.160397 7.893882 7.170084 3.329436 2.645430 2.968644 3.418990 5.022840 4.850097 0.000000 4.394221 0.989103 3.263370 5.362340 9.180729 5.961480 5.057886 6.406162 4.767663 9.082031 7.931898 2.037371 2.990094 3.256595 4.315904 4.059572 6.942071 6.069943 8.427209 6.569027 2.265613 3.243003 3.388310 5.112190 4.372337 3.813261 2.604624 0.000000 2.432657 4.994596 5.362911 0.992142 7.299123 6.123091 4.129349 4.777523 4.387102 6.797502 7.012247 4.040341 4.656733 2.593990 3.776882 1.999027 5.362843 5.155435 6.462565 6.028026 4.329939 5.519920 2.913659 4.365197 2.433672 2.873227 5.516948 5.766387 0.000000 5.281435 8.159353 6.592619 7.165709 3.231523 6.360994 3.659183 2.301220 4.502243 1.020948 5.307626 6.800950 5.834718 6.603902 4.567223 6.983002 2.548813 3.984116 2.080187 5.230790 6.845943 5.793449 7.377966 4.213916 6.438424 8.038435 7.510098 8.663764 6.359104 0.000000 6.867574 9.670069 8.250808 8.443037 2.555713 6.825373 5.075340 3.738103 5.602528 1.018934 5.200824 8.265758 7.385715 8.107491 6.187331 8.286926 3.351650 4.703434 2.065883 5.577013 8.147868 7.216608 8.955170 5.942693 7.597315 9.311286 9.156452 10.095708 7.664322 1.774800 0.000000 6.692471 8.423434 8.106330 7.531801 1.735959 3.267281 4.624438 4.154456 3.970963 3.846011 1.040828 7.040708 6.763879 7.240831 6.102126 6.936313 2.778223 2.609878 2.519010 2.111749 6.372373 6.343311 8.327273 6.580892 5.892515 7.638812 8.739035 8.514588 7.186416 4.590431 4.260536 0.000000 7.411793 8.528147 8.717749 7.853881 3.521607 2.556161 5.534452 5.448446 4.500318 5.613997 1.020049 7.271770 7.297765 7.615879 6.924563 7.111004 4.150090 3.370606 4.259703 2.048265 6.396630 6.815886 8.717267 7.605479 6.008867 7.585886 9.194424 8.449195 7.728381 6.292647 6.057277 1.796880 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5178814 0.1989257 0.1827146</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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10731 NPrTT= 55737 LenC2= 9397 LenP2D= 30379.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 226 RedAO= T EigKep= 1.41D-03 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33.</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">-1073.97350730661</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.00444382852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.969063478086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.72019650755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.715752679024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.45483857456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.734642067011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.47810602507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023267450506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48524019105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007134165989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48700486385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001764672798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48734475490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000339891048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48738992507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045170167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48739258230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002657227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48752914755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136565249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48752810610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001041448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48752967311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001567013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48752974782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48752976341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48752976475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48752976497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48752976505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.48752976503</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">-1074.48752977</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.071559702754e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.833702159382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.029992975303e+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=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   402653184 MDV=    73478903</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478903 LenY=    73427386</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.34877315e+00 7.24269231e-01 1.93909691e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020768701 -0.006809616 -0.015914184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012191355 0.023199287 0.014241189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026990148 0.003669734 -0.003928181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025862576 -0.014913134 -0.019790020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019676515 -0.005850013 0.002820121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019124698 -0.006730273 0.003674176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055192457 0.009232760 -0.010509311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015139692 0.015463745 -0.006736961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019358511 -0.003487988 0.002777001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018243423 0.004804082 -0.003220928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017889859 0.006882332 -0.001872960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000194413 -0.002278477 -0.003103266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007895737 0.008735620 0.015891329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018186590 -0.008758269 0.011010625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005764845 -0.002128191 -0.013838902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011744059 0.003824044 0.002410767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018766420 0.000129594 0.001425473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013679052 -0.009037064 0.004584536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045923467 0.030175925 -0.002677124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017447775 -0.050506436 0.012581448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010989616 -0.007378050 -0.000806134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011088128 -0.005547815 0.004348937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007914500 0.004140795 0.002667151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003114072 0.007766941 -0.000181563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009569205 -0.001168411 0.012517596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007394040 0.000454738 0.001645208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006930527 0.015489929 -0.003182469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011834098 -0.010466243 0.005471908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011562270 0.001751215 -0.011758649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005895524 0.001271958 -0.001242548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005418401 -0.006107706 0.002105055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005478397 0.002476666 -0.001362254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008302095 0.001698322 -0.000047069</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055192457</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013959943</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">-1074.56469854022</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56479261027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094070055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56478930813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003302144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56479359520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004287068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56483296586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039370663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56483274135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000224509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56483327141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000530058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56483351269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56483358597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56483358739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56483358757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56483358757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56483358760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1074.56483359</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.070001658496e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.816949581975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.022692311400e+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=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   402653184 MDV=    73478903</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478903 LenY=    73427386</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.808983 -18.798922 -18.774715 -18.774437 -18.757683 -18.734487 -14.142447 -14.084393 -14.076286 -14.051515 -14.012340 -10.050767 -10.025863 -10.017461 -9.988072 -9.986077 -9.984955 -9.982131 -9.969987 -9.949545 -1.063400 -0.991140 -0.984871 -0.969917 -0.947671 -0.942200 -0.925481 -0.873695 -0.854467 -0.827105 -0.813728 -0.732376 -0.716094 -0.654669 -0.649955 -0.608405 -0.573134 -0.570198 -0.555030 -0.544097 -0.530588 -0.515949 -0.495920 -0.490949 -0.482513 -0.472552 -0.471237 -0.452147 -0.442378 -0.431568 -0.422806 -0.410237 -0.396820 -0.391786 -0.386591 -0.380570 -0.368994 -0.358953 -0.355323 -0.335427 -0.322364 -0.310550 -0.304025 -0.294450 -0.284406 -0.280148 -0.279572 -0.265044 -0.264147 -0.253163 -0.249802 -0.238664 -0.226524 -0.218262 -0.206962 -0.110881 -0.095743 -0.015910 -0.013539 0.027510 0.040830 0.049286 0.058779 0.061928 0.068497 0.076532 0.080209 0.088610 0.096922 0.098989 0.101815 0.116649 0.123578 0.124782 0.137565 0.140343 0.154208 0.155209 0.158044 0.167014 0.175260 0.182134 0.189375 0.193285 0.214651 0.218595 0.228624 0.231518 0.239867 0.242342 0.251210 0.274919 0.287416 0.289969 0.299522 0.302805 0.312646 0.319378 0.328855 0.334743 0.345264 0.354637 0.356912 0.360266 0.363491 0.371201 0.380909 0.388313 0.408154 0.411473 0.418561 0.424687 0.442429 0.445656 0.448961 0.457995 0.465225 0.478929 0.483657 0.486337 0.502701 0.510826 0.526074 0.544811 0.568034 0.570425 0.587599 0.601911 0.611139 0.620212 0.621834 0.643121 0.653364 0.680459 0.691662 0.720776 0.740091 0.755992 0.758600 0.776088 0.789318 0.796284 0.811838 0.823511 0.839455 0.847905 0.866592 0.875575 0.883347 0.893584 0.915981 0.921701 0.932552 0.945109 0.957377 0.964111 0.975301 0.991118 1.016438 1.022324 1.036965 1.039618 1.047907 1.060464 1.072471 1.089543 1.113714 1.133370 1.143335 1.160074 1.166475 1.187265 1.226247 1.255951 1.335929 1.342862 1.394069 1.446692 1.468877 1.562211 1.647661 1.665564 1.693566 1.701152 1.743942 1.795877 22.245778 22.384770 22.489414 22.514196 22.536251 22.547363 22.599459 22.619908 22.653154 31.332417 31.423916 31.470027 31.489153 31.559312 41.475973 41.488880 41.522233 41.524253 41.532076 41.558563</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">29.118245 29.117070 29.117710 29.117439 29.118846 29.117785 22.044229 22.046052 22.045246 22.045414 22.044907 15.957995 15.958764 15.958109 15.958522 15.952478 15.958122 15.953025 15.957776 15.958563 1.944025 2.285444 2.482945 2.530424 2.477320 2.626694 2.566084 2.152429 2.213086 2.131927 1.960844 1.814571 1.807111 1.791425 1.723804 1.775157 1.786788 1.736751 1.568547 1.728682 1.581547 1.595804 1.604104 1.520638 1.473565 1.489715 1.661102 1.388267 1.671900 1.699607 1.688524 1.579953 1.684623 2.095713 1.615221 1.536703 1.459768 1.563827 2.276456 2.103469 2.093220 2.063751 2.256473 1.780045 2.138846 2.028881 1.911987 2.134838 1.984622 2.371880 2.336044 2.268162 2.026549 2.256320 2.408345 2.197934 2.082563 1.920996 2.179993 1.983859 2.017179 1.716999 2.295689 1.778965 2.163023 1.663544 1.870039 1.606295 1.760505 1.699638 2.010569 1.698428 1.864753 1.498040 1.734913 1.898519 2.000492 1.634871 1.682039 2.217396 2.191379 1.714679 1.808973 2.179859 2.122636 2.394914 1.590005 1.637037 1.438310 2.050851 2.050666 1.762237 2.044138 1.652605 1.695403 1.602534 1.762717 1.711599 1.908023 1.782867 2.343864 2.225087 2.051951 2.093674 1.894547 2.428865 2.004376 2.064534 2.393560 1.932914 2.178617 1.904431 2.452867 2.074897 2.104346 2.398102 2.386861 2.948122 2.171530 2.250865 2.324190 2.025960 3.147957 2.302147 2.174332 2.265457 2.157249 2.331021 2.282817 2.136599 2.237062 2.196812 2.335793 2.435252 2.416167 2.471508 2.627396 2.722240 2.706150 2.673003 2.754377 2.798452 2.781465 2.811091 2.805506 2.690361 2.735995 2.946625 2.720420 2.832483 2.748575 2.846162 2.921030 2.842200 2.857291 2.837702 2.991901 2.877007 2.844136 2.894284 2.886947 2.915405 3.026772 2.911343 2.861138 2.860548 2.874408 2.979037 2.752191 2.809644 2.920132 2.867981 2.915975 2.990147 3.515480 3.288945 3.606186 3.692297 3.667401 4.373906 4.688992 5.083973 4.970693 5.108641 5.031947 5.260891 57.427654 57.414957 57.410838 57.401552 57.399913 57.390829 57.387427 57.374684 57.391753 80.102271 80.071274 80.074309 80.042617 80.067090 105.848723 105.850890 105.845875 105.844822 105.843152 105.844217</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.070001658496D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14408.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 02:22:02 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.261754 -0.380224 -0.401699 -0.417911 -0.187327 -0.187977 -0.135681 -0.055753 -0.024789 -0.638223 -0.637202 -0.169791 -0.155660 -0.098545 -0.124387 -0.341779 0.004897 0.000841 0.178619 0.178545 0.236866 0.263368 0.282991 0.290429 0.204172 0.201780 0.352677 0.343186 0.360940 0.323754 0.336928 0.322086 0.336624</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="70">-18.73449 -14.14245 -14.08439 -14.07629 -14.05152 -14.01234 -10.05077 -10.02586 -10.01746 -9.98807 -9.98608 -9.98495 -9.98213 -9.96999 -9.94954 -1.06340 -0.99114 -0.98487 -0.96992 -0.94767 -0.94220 -0.92548 -0.87369 -0.85447 -0.82710 -0.81373 -0.73238 -0.71609 -0.65467 -0.64996 -0.60841 -0.57313 -0.57020 -0.55503 -0.54410 -0.53059 -0.51595 -0.49592 -0.49095 -0.48251 -0.47255 -0.47124 -0.45215 -0.44238 -0.43157 -0.42281 -0.41024 -0.39682 -0.39179 -0.38659 -0.38057 -0.36899 -0.35895 -0.35532 -0.33543 -0.32236 -0.31055 -0.30403 -0.29445 -0.28441 -0.28015 -0.27957 -0.26504 -0.26415 -0.25316 -0.24980 -0.23866 -0.22652 -0.21826 -0.20696</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.11088 -0.09574 -0.01591 -0.01354 0.02751 0.04083 0.04929 0.05878 0.06193 0.06850 0.07653 0.08021 0.08861 0.09692 0.09899 0.10182 0.11665 0.12358 0.12478 0.13757 0.14034 0.15421 0.15521 0.15804 0.16701 0.17526 0.18213 0.18938 0.19328 0.21465 0.21860 0.22862 0.23152 0.23987 0.24234 0.25121 0.27492 0.28742 0.28997 0.29952 0.30280 0.31265 0.31938 0.32886 0.33474 0.34526 0.35464 0.35691 0.36027 0.36349 0.37120 0.38091 0.38831 0.40815 0.41147 0.41856 0.42469 0.44243 0.44566 0.44896 0.45799 0.46523 0.47893 0.48366 0.48634 0.50270 0.51083 0.52607 0.54481 0.56803 0.57043 0.58760 0.60191 0.61114 0.62021 0.62183 0.64312 0.65336 0.68046 0.69166 0.72078 0.74009 0.75599 0.75860 0.77609 0.78932 0.79628 0.81184 0.82351 0.83946 0.84791 0.86659 0.87557 0.88335 0.89358 0.91598 0.92170 0.93255 0.94511 0.95738 0.96411 0.97530 0.99112 1.01644 1.02232 1.03697 1.03962 1.04791 1.06046 1.07247 1.08954 1.11371 1.13337 1.14334 1.16007 1.16648 1.18727 1.22625 1.25595 1.33593 1.34286 1.39407 1.44669 1.46888 1.56221 1.64766 1.66556 1.69357 1.70115 1.74394 1.79588 22.24578 22.38477 22.48941 22.51420 22.53625 22.54736 22.59946 22.61991 22.65315 31.33242 31.42392 31.47003 31.48915 31.55931 41.47597 41.48888 41.52223 41.52425 41.53208 41.55856</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="226">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="226">-18.80898 -18.79892 -18.77471 -18.77444 -18.75768 -18.73449 -14.14245 -14.08439 -14.07629 -14.05152 -14.01234 -10.05077 -10.02586 -10.01746 -9.98807 -9.98608 -9.98495 -9.98213 -9.96999 -9.94954 -1.06340 -0.99114 -0.98487 -0.96992 -0.94767 -0.94220 -0.92548 -0.87369 -0.85447 -0.82710 -0.81373 -0.73238 -0.71609 -0.65467 -0.64996 -0.60841 -0.57313 -0.57020 -0.55503 -0.54410 -0.53059 -0.51595 -0.49592 -0.49095 -0.48251 -0.47255 -0.47124 -0.45215 -0.44238 -0.43157 -0.42281 -0.41024 -0.39682 -0.39179 -0.38659 -0.38057 -0.36899 -0.35895 -0.35532 -0.33543 -0.32236 -0.31055 -0.30403 -0.29445 -0.28441 -0.28015 -0.27957 -0.26504 -0.26415 -0.25316 -0.24980 -0.23866 -0.22652 -0.21826 -0.20696 -0.11088 -0.09574 -0.01591 -0.01354 0.02751 0.04083 0.04929 0.05878 0.06193 0.06850 0.07653 0.08021 0.08861 0.09692 0.09899 0.10182 0.11665 0.12358 0.12478 0.13757 0.14034 0.15421 0.15521 0.15804 0.16701 0.17526 0.18213 0.18938 0.19328 0.21465 0.21860 0.22862 0.23152 0.23987 0.24234 0.25121 0.27492 0.28742 0.28997 0.29952 0.30280 0.31265 0.31938 0.32886 0.33474 0.34526 0.35464 0.35691 0.36027 0.36349 0.37120 0.38091 0.38831 0.40815 0.41147 0.41856 0.42469 0.44243 0.44566 0.44896 0.45799 0.46523 0.47893 0.48366 0.48634 0.50270 0.51083 0.52607 0.54481 0.56803 0.57043 0.58760 0.60191 0.61114 0.62021 0.62183 0.64312 0.65336 0.68046 0.69166 0.72078 0.74009 0.75599 0.75860 0.77609 0.78932 0.79628 0.81184 0.82351 0.83946 0.84791 0.86659 0.87557 0.88335 0.89358 0.91598 0.92170 0.93255 0.94511 0.95738 0.96411 0.97530 0.99112 1.01644 1.02232 1.03697 1.03962 1.04791 1.06046 1.07247 1.08954 1.11371 1.13337 1.14334 1.16007 1.16648 1.18727 1.22625 1.25595 1.33593 1.34286 1.39407 1.44669 1.46888 1.56221 1.64766 1.66556 1.69357 1.70115 1.74394 1.79588 22.24578 22.38477 22.48941 22.51420 22.53625 22.54736 22.59946 22.61991 22.65315 31.33242 31.42392 31.47003 31.48915 31.55931 41.47597 41.48888 41.52223 41.52425 41.53208 41.55856</array>
                        <matrix cols="226"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13242 0.85930 0.94810 0.91829 1.08868 1.18847 1.12524 0.27192 0.36562 0.36151 1.13234 0.85947 0.94287 0.91667 1.09333 1.29766 1.04856 0.38467 0.51574 0.27294 1.13233 0.85946 0.94421 0.91655 1.02907 1.09331 1.32199 0.25176 0.38411 0.50515 1.13236 0.85948 0.94825 0.90448 1.22837 1.24236 0.96468 0.43787 0.46602 0.24990 1.13247 0.85926 0.96514 0.87528 1.15581 1.09664 1.13799 0.34491 0.32548 0.41291 1.13253 0.85918 0.97438 0.85885 1.17338 1.15387 1.04523 0.36015 0.37450 0.33294 1.15945 0.83073 0.86027 0.68191 0.98117 0.99602 1.02500 0.12763 0.18425 0.25725 1.16002 0.82993 0.90463 0.84435 0.83379 1.04600 0.95404 -0.00693 0.25990 0.25595 1.16006 0.82981 0.90822 0.87921 1.06268 0.84510 0.91472 0.16128 0.07244 0.21542 1.15911 0.83130 0.82792 0.73163 1.02161 1.03817 1.08713 0.24477 0.28587 0.37988 1.15916 0.83121 0.82867 0.74827 0.98602 1.04933 1.09965 0.18937 0.32602 0.41482 1.17443 0.81405 0.74285 0.58789 0.75356 0.92085 0.87773 0.06001 0.17324 0.14561 1.17443 0.81404 0.74432 0.56446 0.86177 0.78209 0.91139 0.06899 0.03363 0.16755 1.17449 0.81397 0.75373 0.53082 0.84958 0.86850 0.82253 0.12088 0.05104 0.07700 1.17451 0.81398 0.76200 0.54512 0.75532 0.89693 0.87180 0.02399 0.14860 0.09247 1.17439 0.81421 0.74501 0.61007 0.97404 0.89214 0.72969 0.23175 0.09962 0.06501 1.17433 0.81395 0.76680 0.42850 0.89072 0.84721 0.86379 -0.03430 0.09244 0.15682 1.17439 0.81393 0.77142 0.44605 0.83613 0.89246 0.84930 0.04008 0.03334 0.12724 1.17453 0.81407 0.79370 0.21308 0.88649 0.81418 0.78965 0.11938 0.05154 0.11174 1.17452 0.81410 0.79087 0.21664 0.85366 0.83885 0.80140 0.06177 0.14790 0.13514 0.51040 0.19465 0.51461 0.23626 0.51092 0.21672 0.50849 0.19654 0.51109 0.26883 0.51335 0.26183 0.46743 0.16071 0.48243 0.14722 0.48390 0.16376 0.48132 0.15238 0.48567 0.16855 0.45856 0.15029 0.48942 0.18019</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.259553 -0.464261 -0.437941 -0.433775 -0.305898 -0.265015 -0.103679 -0.081685 -0.048945 -0.607401 -0.632508 -0.250207 -0.122666 -0.062525 -0.084710 -0.335920 -0.000251 0.015670 0.231638 0.165157 0.294953 0.249132 0.272358 0.294971 0.220078 0.224826 0.371852 0.370352 0.352339 0.366295 0.345783 0.391148 0.330387</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">-8.36268610e-01 1.29710910e+00 2.00220210e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1256 3.2969 0.5089</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9556</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.3988 -126.2560 -112.1870</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2351 21.3835 -4.1397</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2151 -9.6421 4.4269 -4.2351 21.3835 -4.1397</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.0477 8.3978 -10.3659 -86.8840 26.2313 43.3267 -31.5521 40.0506 -18.5988 11.8393</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5233.8090 -1666.1089 -993.1086 -331.1648 200.4967 -290.7331 25.4036 59.8323 87.1618 -1043.7092 -872.0873 -488.2972 -179.6822 -10.4466 -94.4368</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">-1074.5648336</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.027E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.922E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8773262,-7.1686542,3.291328,-3.1486879,15.8980873,-3.0777736</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13N5O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8362686 1.2971091 0.2002202</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="2.20842118"
                        y3="0.77075178"
                        z3="-1.2017299">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020776 0.000077800 -0.000036074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000034250 0.000097252 0.000032728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000014685 -0.000062308 0.000023878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011746 -0.000039698 -0.000036740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000094026 -0.000187859 0.000118403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000221500 0.000075349 -0.000172614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000129820 0.000200037 -0.000177093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000144882 -0.000087176 0.000137458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000093242 -0.000093878 -0.000013162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006763 -0.000028061 -0.000007623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000159153 0.000134358 -0.000151420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014382 -0.000036102 -0.000031550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000042621 0.000088533 0.000007560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011207 -0.000060593 0.000071700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000072629 -0.000057641 0.000029059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002325 -0.000008764 0.000014355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000215019 0.000063274 0.000045435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000194221 -0.000115763 -0.000034629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000217168 0.000145437 -0.000132887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000501291 -0.000091666 0.000303446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013756 -0.000005011 0.000017722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000013180 -0.000004518 0.000020046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002244 -0.000000349 -0.000000807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011591 0.000036425 -0.000001306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002720 0.000000539 0.000013586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010545 0.000006669 -0.000006701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010115 0.000013946 -0.000009904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010992 -0.000037893 -0.000009586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005128 0.000027819 0.000000221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009272 0.000006279 -0.000023976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000171 -0.000001454 -0.000000130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005496 -0.000057385 0.000019357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000022508 0.000002401 -0.000008753</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.25911516"
                        y3="0.58118016"
                        z3="1.72097642"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.93256696"
                        y3="2.77504533"
                        z3="1.00639072"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.298398"
                        y3="-1.67876015"
                        z3="-2.23467581"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.29982913"
                        y3="-0.60798284"
                        z3="-0.5867581"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.92574493"
                        y3="-2.61603807"
                        z3="2.00250673"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.04634892"
                        y3="0.78178274"
                        z3="-0.12047311"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.09891798"
                        y3="1.13092915"
                        z3="-0.77490207"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.04062763"
                        y3="-0.34249363"
                        z3="0.66010383"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.63295194"
                        y3="1.28522109"
                        z3="-1.75300769"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.06997737"
                        y3="-2.37204152"
                        z3="1.1077144"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.9672791"
                        y3="0.30024548"
                        z3="1.07332477"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.08642069"
                        y3="1.5957339"
                        z3="1.05455173"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.22965094"
                        y3="-0.01014034"
                        z3="-0.41695862"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.33595757"
                        y3="1.49508848"
                        z3="-0.29121598"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.08663622"
                        y3="-1.48674292"
                        z3="-0.80011467"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.9985673"
                        y3="0.16578193"
                        z3="-0.37977031"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.34080876"
                        y3="-0.75507946"
                        z3="0.51447145"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.39563604"
                        y3="0.23668218"
                        z3="-0.90261324"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.76104505"
                        y3="-1.99738111"
                        z3="1.27406684"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.42404519"
                        y3="-0.51962519"
                        z3="1.57467482"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.39298166"
                        y3="1.64818792"
                        z3="1.91420401"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.21718266"
                        y3="0.37794972"
                        z3="-0.72199932"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.10239476"
                        y3="2.47779225"
                        z3="-0.7254799"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.09232097"
                        y3="-1.86219763"
                        z3="-0.48004598"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.87429082"
                        y3="-2.07898199"
                        z3="-0.30340292"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.83330601"
                        y3="2.48704069"
                        z3="1.3315887"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.23898272"
                        y3="0.28670513"
                        z3="2.66501197"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.6670735"
                        y3="-1.08041155"
                        z3="-2.71191227"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.88265033"
                        y3="1.93778376"
                        z3="-1.98440614"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.56446925"
                        y3="1.39583942"
                        z3="-2.15083378"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.71826897"
                        y3="-1.83159898"
                        z3="0.49864756"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.38057835"
                        y3="-3.20706574"
                        z3="1.60446588"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.12619999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13N5O6/c10-7(18)3-4(8(11)19)13-14(12-3)9-6(17)5(16)2(1-15)20-9/h2,5-6,9,15-17H,1,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,18,12,13,19,20,15,10,11,8,9,7,4,2,3,5,6,1/E:(3,4)(7,8)(10,11)(12,13)(18,19)/CRV:3.3,4.3,7.3,8.3,12.2,13.2,18.1,19.1/rA:33OOOOO1O1NN2N2NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;;;s2;s3s12;s1s12;s1s7s13;s4s14;s8;s9s17;s5s10s17;s6s11s18;s12;s13;s14;s15;s16;s16;s3;s2;s4;s10;s10;s11;s11;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129874</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13N5O6)]</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="2.20842"
                        y3="0.77075"
                        z3="-1.20173"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.25912"
                        y3="0.58118"
                        z3="1.72098"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.93257"
                        y3="2.77505"
                        z3="1.00639"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.2984"
                        y3="-1.67876"
                        z3="-2.23468"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.29983"
                        y3="-0.60798"
                        z3="-0.58676"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.92575"
                        y3="-2.61604"
                        z3="2.00251"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.04635"
                        y3="0.78178"
                        z3="-0.12047"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.09892"
                        y3="1.13093"
                        z3="-0.7749"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.04063"
                        y3="-0.34249"
                        z3="0.6601"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.63295"
                        y3="1.28522"
                        z3="-1.75301"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.06998"
                        y3="-2.37204"
                        z3="1.10771"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.96728"
                        y3="0.30025"
                        z3="1.07333"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.08642"
                        y3="1.59573"
                        z3="1.05455"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.22965"
                        y3="-0.01014"
                        z3="-0.41696"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.33596"
                        y3="1.49509"
                        z3="-0.29122"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.08664"
                        y3="-1.48674"
                        z3="-0.80012"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.99857"
                        y3="0.16578"
                        z3="-0.37977"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.34081"
                        y3="-0.75508"
                        z3="0.51447"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.39564"
                        y3="0.23668"
                        z3="-0.90261"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.76105"
                        y3="-1.99738"
                        z3="1.27407"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.42405"
                        y3="-0.51963"
                        z3="1.57468"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.39298"
                        y3="1.64819"
                        z3="1.9142"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.21718"
                        y3="0.37795"
                        z3="-0.7220"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.1024"
                        y3="2.47779"
                        z3="-0.72548"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.09232"
                        y3="-1.8622"
                        z3="-0.48005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.87429"
                        y3="-2.07898"
                        z3="-0.3034"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.83331"
                        y3="2.48704"
                        z3="1.33159"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.23898"
                        y3="0.28671"
                        z3="2.66501"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.66707"
                        y3="-1.08041"
                        z3="-2.71191"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.88265"
                        y3="1.93778"
                        z3="-1.98441"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.56447"
                        y3="1.39584"
                        z3="-2.15083"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.71827"
                        y3="-1.8316"
                        z3="0.49865"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.38058"
                        y3="-3.20707"
                        z3="1.60447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 5 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.12619999999987</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/C9H13N5O6/c10-7(18)3-4(8(11)19)13-14(12-3)9-6(17)5(16)2(1-15)20-9/h2,5-6,9,15-17H,1,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,18,12,13,19,20,15,10,11,8,9,7,4,2,3,5,6,1/E:(3,4)(7,8)(10,11)(12,13)(18,19)/CRV:3.3,4.3,7.3,8.3,12.2,13.2,18.1,19.1/rA:33OOOOO1O1NN2N2NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;;;s2;s3s12;s1s12;s1s7s13;s4s14;s8;s9s17;s5s10s17;s6s11s18;s12;s13;s14;s15;s16;s16;s3;s2;s4;s10;s10;s11;s11;/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-31199.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=000129874-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=3GB</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">000129874</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000508 0.000122 0.065821 0.020155</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.064254e-05</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">1649.6907953626</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="2.208421"
                                 y3="0.770752"
                                 z3="-1.20173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.259115"
                                 y3="0.58118"
                                 z3="1.720976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.932567"
                                 y3="2.775045"
                                 z3="1.006391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.298398"
                                 y3="-1.67876"
                                 z3="-2.234676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.299829"
                                 y3="-0.607983"
                                 z3="-0.586758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.925745"
                                 y3="-2.616038"
                                 z3="2.002507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.046349"
                                 y3="0.781783"
                                 z3="-0.120473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.098918"
                                 y3="1.130929"
                                 z3="-0.774902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.040628"
                                 y3="-0.342494"
                                 z3="0.660104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.632952"
                                 y3="1.285221"
                                 z3="-1.753008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.069977"
                                 y3="-2.372042"
                                 z3="1.107714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.967279"
                                 y3="0.300245"
                                 z3="1.073325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.086421"
                                 y3="1.595734"
                                 z3="1.054552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.229651"
                                 y3="-0.01014"
                                 z3="-0.416959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.335958"
                                 y3="1.495088"
                                 z3="-0.291216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.086636"
                                 y3="-1.486743"
                                 z3="-0.800115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.998567"
                                 y3="0.165782"
                                 z3="-0.37977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.340809"
                                 y3="-0.755079"
                                 z3="0.514471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.395636"
                                 y3="0.236682"
                                 z3="-0.902613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.761045"
                                 y3="-1.997381"
                                 z3="1.274067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.424045"
                                 y3="-0.519625"
                                 z3="1.574675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.392982"
                                 y3="1.648188"
                                 z3="1.914204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.217183"
                                 y3="0.37795"
                                 z3="-0.721999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.102395"
                                 y3="2.477792"
                                 z3="-0.72548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.092321"
                                 y3="-1.862198"
                                 z3="-0.480046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.874291"
                                 y3="-2.078982"
                                 z3="-0.303403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.833306"
                                 y3="2.487041"
                                 z3="1.331589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.238983"
                                 y3="0.286705"
                                 z3="2.665012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.667073"
                                 y3="-1.080412"
                                 z3="-2.711912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.88265"
                                 y3="1.937784"
                                 z3="-1.984406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.564469"
                                 y3="1.395839"
                                 z3="-2.150834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.718269"
                                 y3="-1.831599"
                                 z3="0.498648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.380578"
                                 y3="-3.207066"
                                 z3="1.604466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 5 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.12619999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N5O6/c10-7(18)3-4(8(11)19)13-14(12-3)9-6(17)5(16)2(1-15)20-9/h2,5-6,9,15-17H,1,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,18,12,13,19,20,15,10,11,8,9,7,4,2,3,5,6,1/E:(3,4)(7,8)(10,11)(12,13)(18,19)/CRV:3.3,4.3,7.3,8.3,12.2,13.2,18.1,19.1/rA:33OOOOO1O1NN2N2NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;;;s2;s3s12;s1s12;s1s7s13;s4s14;s8;s9s17;s5s10s17;s6s11s18;s12;s13;s14;s15;s16;s16;s3;s2;s4;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.575401 0.000000 3.068774 2.661467 0.000000 2.873175 4.655909 5.520392 0.000000 6.681049 8.944007 8.141901 7.848264 0.000000 5.617871 6.097888 6.703924 6.056038 4.703299 0.000000 2.417394 4.602018 3.684178 4.593468 4.586735 4.122766 0.000000 3.354162 5.936341 4.704146 5.418642 3.647608 4.667307 1.364484 0.000000 3.124734 4.523982 4.321904 4.616758 4.445891 2.784687 1.371446 2.313049 0.000000 5.889841 8.651529 7.275981 7.553860 2.321440 6.054146 4.056584 2.720630 4.623565 0.000000 6.562939 7.925478 7.907800 7.225539 2.737823 2.336219 4.600711 4.438482 3.673741 4.677205 0.000000 2.443996 1.472147 2.475948 3.868975 7.509435 4.952143 3.192000 4.543120 3.103445 7.247164 6.602330 0.000000 2.405470 2.488783 1.452259 4.796897 6.952299 5.264104 2.491003 3.702611 2.904592 6.378874 6.506498 1.566702 0.000000 1.506177 2.445449 3.141885 2.468423 7.555086 5.469171 3.293700 4.490732 3.459082 7.110436 6.898443 1.544708 2.459909 0.000000 1.454266 3.664559 2.423063 4.207317 6.022653 5.222818 1.483593 2.509021 2.485298 5.183719 6.026936 2.439432 1.544155 2.422312 0.000000 2.455370 3.465099 4.631419 1.462764 7.441613 5.022868 3.853760 4.936771 3.636114 7.331074 6.505955 2.591785 3.733883 1.532194 3.495020 0.000000 4.329013 6.613945 5.748546 5.907694 2.436670 3.816374 2.151366 1.377319 2.274469 2.410423 3.130667 5.175828 4.559514 5.231309 3.590815 5.363471 0.000000 4.227356 5.882210 5.564666 5.471128 3.160719 2.418615 2.165481 2.297394 1.371826 3.815522 2.440600 4.470531 4.190932 4.723516 3.588518 4.676081 1.442324 0.000000 5.637389 8.099204 7.080518 7.088963 1.277023 4.762152 3.571574 2.467975 3.746146 1.370739 3.309518 6.662962 5.977497 6.647647 4.934103 6.708245 1.493383 2.685895 0.000000 5.435880 6.564376 6.699082 6.165287 3.440715 1.269286 3.596549 3.797764 2.464840 4.841766 1.371622 5.260839 5.268933 5.631673 4.923300 5.297452 2.733289 1.515552 3.521486 0.000000 3.069200 2.144914 3.381773 4.076670 7.063291 3.974806 3.196972 4.544899 2.634849 7.142699 5.816681 1.103921 2.204373 2.207981 2.953735 2.648390 4.883558 3.918367 6.370058 4.448495 0.000000 3.338245 3.064402 2.112878 5.649106 6.614621 4.854680 2.589206 3.702487 2.755144 6.232191 6.060584 2.236613 1.105717 3.399666 2.211463 4.479262 4.354589 3.899815 5.732161 4.862904 2.424414 0.000000 2.102275 2.451772 3.222365 2.713377 8.574955 6.544968 4.233293 5.369423 4.534115 7.969363 8.000813 2.188946 3.029732 1.104030 3.120101 2.182045 6.228779 5.805505 7.616271 6.735405 3.048884 4.066839 0.000000 2.089041 4.421218 2.537177 4.937310 6.222964 6.123918 2.087514 2.581136 3.343704 4.990145 6.655087 3.384554 2.216946 3.287888 1.099474 4.433996 3.883410 4.237709 5.028542 5.676676 4.002747 2.782196 3.756495 0.000000 2.732532 3.938222 4.941612 2.137054 6.514908 3.979958 3.362429 4.385175 2.856381 6.656232 5.424965 2.802619 3.783163 2.174309 3.446609 1.109988 4.567069 3.741812 5.890801 4.235991 2.476776 4.306311 3.097070 4.458218 0.000000 3.420979 3.364916 5.115074 2.054664 8.310257 5.352195 4.782319 5.937899 4.389798 8.353318 7.092249 2.894611 4.306281 2.169922 4.383749 1.103572 6.287707 5.442325 7.653312 5.852528 2.839363 4.996646 2.515812 5.350303 1.803778 0.000000 3.464622 1.991291 1.000015 5.509834 8.911067 7.010001 4.399708 5.532014 4.844020 8.167259 8.444887 2.366174 1.980602 3.107689 3.139142 4.570846 6.505977 6.160397 7.893882 7.170085 3.329437 2.645429 2.968644 3.418990 5.022841 4.850097 0.000000 4.394221 0.989103 3.263370 5.362340 9.180729 5.961480 5.057886 6.406162 4.767664 9.082031 7.931898 2.037371 2.990094 3.256595 4.315904 4.059572 6.942071 6.069944 8.427209 6.569027 2.265613 3.243003 3.388310 5.112190 4.372337 3.813261 2.604625 0.000000 2.432657 4.994595 5.362911 0.992142 7.299123 6.123090 4.129349 4.777523 4.387102 6.797502 7.012246 4.040341 4.656733 2.593990 3.776882 1.999026 5.362843 5.155435 6.462564 6.028025 4.329939 5.519920 2.913660 4.365197 2.433671 2.873227 5.516948 5.766387 0.000000 5.281434 8.159353 6.592619 7.165709 3.231524 6.360994 3.659183 2.301220 4.502243 1.020949 5.307626 6.800950 5.834718 6.603902 4.567223 6.983001 2.548814 3.984115 2.080187 5.230790 6.845942 5.793449 7.377966 4.213916 6.438424 8.038435 7.510098 8.663764 6.359104 0.000000 6.867574 9.670068 8.250808 8.443037 2.555713 6.825373 5.075340 3.738102 5.602527 1.018934 5.200824 8.265758 7.385716 8.107491 6.187331 8.286925 3.351650 4.703433 2.065883 5.577013 8.147868 7.216608 8.955171 5.942693 7.597315 9.311286 9.156452 10.095708 7.664322 1.774801 0.000000 6.692471 8.423434 8.106330 7.531802 1.735959 3.267281 4.624438 4.154456 3.970963 3.846011 1.040828 7.040708 6.763880 7.240832 6.102126 6.936313 2.778223 2.609878 2.519010 2.111749 6.372372 6.343312 8.327274 6.580892 5.892515 7.638812 8.739035 8.514588 7.186416 4.590432 4.260536 0.000000 7.411793 8.528147 8.717749 7.853881 3.521607 2.556160 5.534452 5.448446 4.500318 5.613997 1.020049 7.271769 7.297765 7.615880 6.924563 7.111004 4.150090 3.370606 4.259703 2.048265 6.396630 6.815886 8.717267 7.605479 6.008867 7.585886 9.194424 8.449195 7.728380 6.292648 6.057277 1.796880 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13N5O6</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="1.960152"
                                 y3="-0.989868"
                                 z3="1.053281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.121122"
                                 y3="0.644562"
                                 z3="-1.279601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.142641"
                                 y3="-1.80113"
                                 z3="-1.659826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.558025"
                                 y3="0.940029"
                                 z3="3.096118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.638586"
                                 y3="-0.336557"
                                 z3="0.237033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.501854"
                                 y3="2.974819"
                                 z3="-0.910452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.100387"
                                 y3="-0.837078"
                                 z3="-0.201561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.20763"
                                 y3="-1.568914"
                                 z3="0.115057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.328533"
                                 y3="0.486634"
                                 z3="-0.478329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.733491"
                                 y3="-2.437427"
                                 z3="0.632296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.624089"
                                 y3="2.109967"
                                 z3="-0.456504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.763947"
                                 y3="0.465444"
                                 z3="-0.738115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.114372"
                                 y3="-0.826201"
                                 z3="-1.341655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.880447"
                                 y3="0.169143"
                                 z3="0.773427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.278353"
                                 y3="-1.383962"
                                 z3="-0.169311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.46804"
                                 y3="1.326942"
                                 z3="1.688325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.23166"
                                 y3="-0.652147"
                                 z3="0.026144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.685992"
                                 y3="0.630988"
                                 z3="-0.342784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.625626"
                                 y3="-1.111464"
                                 z3="0.301974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.263165"
                                 y3="2.00948"
                                 z3="-0.594838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.121428"
                                 y3="1.340748"
                                 z3="-0.937249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.49249"
                                 y3="-0.611245"
                                 z3="-2.230287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.899146"
                                 y3="-0.178261"
                                 z3="1.019285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.188043"
                                 y3="-2.479501"
                                 z3="-0.191281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.445697"
                                 y3="1.668216"
                                 z3="1.422957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.173028"
                                 y3="2.167312"
                                 z3="1.567329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.999854"
                                 y3="-1.291086"
                                 z3="-1.731048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.10832"
                                 y3="1.294628"
                                 z3="-2.02497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.009044"
                                 y3="0.122386"
                                 z3="3.216223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.899236"
                                 y3="-3.024218"
                                 z3="0.677352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.65522"
                                 y3="-2.821044"
                                 z3="0.835964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.207422"
                                 y3="1.288399"
                                 z3="-0.195598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.040552"
                                 y3="3.027224"
                                 z3="-0.616813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 5 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.12619999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N5O6/c10-7(18)3-4(8(11)19)13-14(12-3)9-6(17)5(16)2(1-15)20-9/h2,5-6,9,15-17H,1,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,18,12,13,19,20,15,10,11,8,9,7,4,2,3,5,6,1/E:(3,4)(7,8)(10,11)(12,13)(18,19)/CRV:3.3,4.3,7.3,8.3,12.2,13.2,18.1,19.1/rA:33OOOOO1O1NN2N2NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;;;s2;s3s12;s1s12;s1s7s13;s4s14;s8;s9s17;s5s10s17;s6s11s18;s12;s13;s14;s15;s16;s16;s3;s2;s4;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5178814 0.1989257 0.1827146</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= 10731 NPrTT= 55737 LenC2= 9397 LenP2D= 30379.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 226 RedAO= T EigKep= 1.41D-03 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33.</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">-1074.13880691756</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.21677519607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.922031721489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.04045553064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.823680334566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.16668148561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.873774045030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.51874238648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.352060900872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.51625763778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002484748698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56201771313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045760075341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56415581802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002138104891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56456770433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411886312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56467557556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107871233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56470753719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031961632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56471010333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002566142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56481813882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108035487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56481822994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56481848914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56481861972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56481866434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56481866706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56481866724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56481866735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.56481866732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1074.56481867</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.070001820704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.816949993069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.022692558336e+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=335023082.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174928 IEndB=      174928 NGot=   402653184 MDV=    73478531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478531 LenY=    73427014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652624 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=334858036.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.31D+02 6.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.19D+02 4.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 6.46D-01 7.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.26D-04 2.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.51D-07 2.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.23D-11 3.11D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.71D-15 2.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 498 with 102 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 151.95 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">197.353 3.270 155.478 -8.120 -10.936 103.008</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">347.031 2.662 307.294 -18.660 -36.376 163.208</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">PT2439.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 02:32:53 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.80900 -18.79893 -18.77471 -18.77443 -18.75768 -18.73447 -14.14242 -14.08438 -14.07629 -14.05151 -14.01234 -10.05076 -10.02586 -10.01746 -9.98808 -9.98607 -9.98495 -9.98213 -9.97000 -9.94955 -1.06339 -0.99114 -0.98486 -0.96992 -0.94767 -0.94220 -0.92548 -0.87369 -0.85446 -0.82710 -0.81373 -0.73238 -0.71609 -0.65467 -0.64995 -0.60841 -0.57313 -0.57020 -0.55503 -0.54409 -0.53058 -0.51595 -0.49592 -0.49095 -0.48252 -0.47255 -0.47123 -0.45215 -0.44238 -0.43157 -0.42281 -0.41024 -0.39681 -0.39178 -0.38659 -0.38057 -0.36899 -0.35895 -0.35532 -0.33543 -0.32236 -0.31055 -0.30402 -0.29445 -0.28441 -0.28015 -0.27957 -0.26505 -0.26414 -0.25316 -0.24980 -0.23866 -0.22652 -0.21827 -0.20696</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.11088 -0.09574 -0.01591 -0.01354 0.02750 0.04084 0.04929 0.05878 0.06193 0.06850 0.07653 0.08021 0.08861 0.09692 0.09900 0.10181 0.11666 0.12358 0.12478 0.13757 0.14034 0.15421 0.15522 0.15807 0.16702 0.17527 0.18215 0.18940 0.19329 0.21467 0.21860 0.22862 0.23151 0.23990 0.24235 0.25121 0.27493 0.28743 0.28998 0.29954 0.30282 0.31264 0.31940 0.32887 0.33473 0.34529 0.35462 0.35689 0.36026 0.36353 0.37121 0.38094 0.38828 0.40815 0.41143 0.41857 0.42472 0.44244 0.44566 0.44897 0.45800 0.46529 0.47892 0.48368 0.48635 0.50272 0.51085 0.52608 0.54482 0.56806 0.57044 0.58760 0.60193 0.61115 0.62024 0.62186 0.64314 0.65335 0.68048 0.69167 0.72076 0.74012 0.75600 0.75859 0.77608 0.78931 0.79628 0.81186 0.82352 0.83944 0.84790 0.86660 0.87560 0.88332 0.89357 0.91598 0.92171 0.93254 0.94515 0.95739 0.96412 0.97531 0.99109 1.01646 1.02232 1.03700 1.03962 1.04791 1.06048 1.07246 1.08954 1.11370 1.13338 1.14340 1.16004 1.16650 1.18727 1.22625 1.25596 1.33595 1.34290 1.39404 1.44671 1.46889 1.56221 1.64766 1.66557 1.69359 1.70116 1.74394 1.79588 22.24578 22.38477 22.48941 22.51420 22.53625 22.54736 22.59946 22.61991 22.65316 31.33244 31.42393 31.47003 31.48916 31.55932 41.47596 41.48887 41.52223 41.52426 41.53208 41.55858</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.259560 -0.464241 -0.437905 -0.433786 -0.305920 -0.265047 -0.103485 -0.081727 -0.049100 -0.607374 -0.632497 -0.249960 -0.122901 -0.062930 -0.084413 -0.335763 -0.000302 0.015652 0.231660 0.165170 0.294901 0.249156 0.272458 0.294940 0.220040 0.224818 0.371831 0.370361 0.352346 0.366283 0.345782 0.391134 0.330378</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O O N N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.259560 -0.093880 -0.066074 -0.081440 -0.305920 -0.265047 -0.103485 -0.081727 -0.049100 0.104691 0.089015 0.044942 0.126255 0.209528 0.210527 0.109096 -0.000302 0.015652 0.231660 0.165170</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">-5.92134561e-01 -1.19750742e+00 -7.97988991e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.97353017e+02 3.26956866e+00 1.55478189e+02 -8.12046757e+00 -1.09362685e+01 1.03008493e+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">-5.7857 -0.0009 -0.0004 0.0004 2.5253 6.6652 22.0930 33.9265 48.3225</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">22.0697 33.9056 48.3159 62.7538 70.3181 99.3883 104.1265 128.7749 178.7836 181.0888 188.3971 214.6693 239.5188 252.7406 283.8825 306.3179 309.6838 316.6232 359.1190 367.9526 389.1633 408.8889 448.0288 497.1197 504.7455 549.8509 554.9793 565.1399 598.0319 606.3039 640.7307 641.6291 663.1702 667.9974 676.5338 698.9953 735.2814 754.6011 790.1336 791.2241 811.7399 866.8749 878.2585 930.7215 967.9431 976.5560 988.4116 1011.9972 1019.5425 1041.2567 1061.7551 1069.7684 1092.5730 1108.9722 1124.3686 1147.5765 1170.7284 1181.8003 1213.2200 1249.2286 1260.5737 1271.2546 1281.9421 1295.4859 1301.8383 1306.1981 1319.4710 1336.5208 1343.4146 1347.0491 1376.6129 1383.7456 1395.3677 1424.9896 1463.7630 1480.7317 1567.9509 1602.0206 1629.2093 1662.4595 2976.7112 3019.8938 3050.8519 3059.9769 3078.4736 3115.0097 3178.6804 3416.6129 3508.6034 3547.9273 3591.5137 3603.6001 3667.7006</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">7.4741 6.7475 6.5453 6.0494 8.3751 5.1008 7.5435 4.0687 4.7237 7.8902 4.9313 6.6283 6.3112 2.7067 6.6477 2.9347 6.4012 2.1763 5.6459 3.0050 5.9269 5.0474 1.3184 4.8359 2.9951 1.7342 2.0512 1.7116 3.8051 1.5940 4.3226 1.1420 4.4275 2.3248 5.1890 4.4605 7.8065 5.4728 6.6319 4.3598 6.2933 3.6047 1.0758 3.7944 5.2759 5.6108 3.0935 2.5207 3.6000 3.9383 3.4612 2.5693 2.4216 3.6300 2.0311 3.2675 1.2221 1.2347 1.2610 9.2711 1.3591 1.5227 4.2315 1.4530 2.6417 1.5543 1.2495 5.3275 1.1936 1.2616 1.4969 1.2740 1.5107 7.1122 1.0859 5.9753 2.1863 1.7373 5.0212 1.5359 1.0660 1.0869 1.0866 1.0871 1.0982 1.0880 1.0729 1.0645 1.0456 1.0656 1.0669 1.0855 1.1049</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0021 0.0046 0.0090 0.0140 0.0244 0.0297 0.0482 0.0398 0.0890 0.1524 0.1031 0.1800 0.2133 0.1019 0.3156 0.1622 0.3617 0.1285 0.4290 0.2397 0.5289 0.4972 0.1559 0.7041 0.4496 0.3089 0.3722 0.3221 0.8018 0.3452 1.0456 0.2770 1.1473 0.6112 1.3993 1.2840 2.4866 1.8361 2.4394 1.6081 2.4432 1.5960 0.4889 1.9366 2.9124 3.1526 1.7807 1.5210 2.2048 2.5158 2.2989 1.7324 1.7031 2.6302 1.5128 2.5353 0.9869 1.0160 1.0936 8.5245 1.2724 1.4498 4.0972 1.4368 2.6378 1.5625 1.2817 5.6069 1.2692 1.3488 1.6714 1.4372 1.7330 8.5090 1.3709 7.7190 3.1669 2.6269 7.8526 2.5010 5.5651 5.8403 5.9590 5.9974 6.1322 6.2202 6.3871 7.3215 7.5835 7.9032 8.1083 8.3054 8.7567</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">2.6831 0.7933 0.0912 9.3258 0.1623 7.6751 11.5168 1.7968 1.6457 0.8563 4.1271 5.2196 20.1606 20.6168 11.4915 12.3402 5.7474 32.5417 3.1493 23.7397 11.2188 1.7887 129.6513 20.6517 2.0521 6.8950 69.2394 64.8292 37.5006 143.5237 9.6020 186.4224 25.3723 1.0237 9.4798 41.5728 60.2917 50.0966 5.9539 13.3503 153.7146 13.0892 175.2667 103.7398 57.0755 60.1647 100.5612 62.7200 56.9723 31.0852 18.5521 0.4591 3.3252 31.5190 6.2976 1.5828 26.3041 38.6916 8.8921 13.8095 33.2895 13.5198 84.4439 57.2609 25.7404 7.2324 3.3383 20.5718 20.1926 59.9201 39.8200 20.2170 11.3485 102.7014 4.4062 68.0906 188.9021 463.1464 227.7474 67.1924 33.3929 37.6801 2.5988 15.4194 32.4064 3.3758 495.0732 69.1243 61.2288 8.3533 26.4641 81.8662 70.4643</array>
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                        <array dataType="xsd:double" id="a1.55" size="3">0.000061770 -0.000094494 -0.000031809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000038854 0.000044213 0.000014069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000010556 -0.000103989 0.000033564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000003132 -0.000008155 -0.000006767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000014977 0.000040980 -0.000058233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000014256 -0.000018625 -0.000009356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000006088 0.000008931 -0.000016276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000015151 -0.000028584 0.000032568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000004423 -0.000001787 -0.000009450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000016911 -0.000111367 -0.000005772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000009581 0.000008069 -0.000011641</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.259115"
                        y3="0.58118"
                        z3="1.720976"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.932567"
                        y3="2.775045"
                        z3="1.006391"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.298398"
                        y3="-1.67876"
                        z3="-2.234676"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.299829"
                        y3="-0.607983"
                        z3="-0.586758"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.925745"
                        y3="-2.616038"
                        z3="2.002507"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.046349"
                        y3="0.781783"
                        z3="-0.120473"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.098918"
                        y3="1.130929"
                        z3="-0.774902"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.040628"
                        y3="-0.342494"
                        z3="0.660104"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.632952"
                        y3="1.285221"
                        z3="-1.753008"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.069977"
                        y3="-2.372042"
                        z3="1.107714"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.967279"
                        y3="0.300245"
                        z3="1.073325"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.086421"
                        y3="1.595734"
                        z3="1.054552"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.229651"
                        y3="-0.01014"
                        z3="-0.416959"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.335958"
                        y3="1.495088"
                        z3="-0.291216"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.086636"
                        y3="-1.486743"
                        z3="-0.800115"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.998567"
                        y3="0.165782"
                        z3="-0.37977"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.340809"
                        y3="-0.755079"
                        z3="0.514471"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.395636"
                        y3="0.236682"
                        z3="-0.902613"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.761045"
                        y3="-1.997381"
                        z3="1.274067"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.424045"
                        y3="-0.519625"
                        z3="1.574675"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.392982"
                        y3="1.648188"
                        z3="1.914204"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.217183"
                        y3="0.37795"
                        z3="-0.721999"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.102395"
                        y3="2.477792"
                        z3="-0.72548"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.092321"
                        y3="-1.862198"
                        z3="-0.480046"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.874291"
                        y3="-2.078982"
                        z3="-0.303403"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.833306"
                        y3="2.487041"
                        z3="1.331589"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.238983"
                        y3="0.286705"
                        z3="2.665012"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.667073"
                        y3="-1.080412"
                        z3="-2.711912"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.88265"
                        y3="1.937784"
                        z3="-1.984406"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.564469"
                        y3="1.395839"
                        z3="-2.150834"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.718269"
                        y3="-1.831599"
                        z3="0.498648"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.380578"
                        y3="-3.207066"
                        z3="1.604466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.12619999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13N5O6/c10-7(18)3-4(8(11)19)13-14(12-3)9-6(17)5(16)2(1-15)20-9/h2,5-6,9,15-17H,1,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,18,12,13,19,20,15,10,11,8,9,7,4,2,3,5,6,1/E:(3,4)(7,8)(10,11)(12,13)(18,19)/CRV:3.3,4.3,7.3,8.3,12.2,13.2,18.1,19.1/rA:33OOOOO1O1NN2N2NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;;;s2;s3s12;s1s12;s1s7s13;s4s14;s8;s9s17;s5s10s17;s6s11s18;s12;s13;s14;s15;s16;s16;s3;s2;s4;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
