<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278153</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.02796"
                        y3="-2.61741"
                        z3="1.7146"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.10989"
                        y3="-2.5987"
                        z3="-0.13463"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.2300"
                        y3="1.57939"
                        z3="-0.6055"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.35365"
                        y3="-0.50859"
                        z3="-0.03396"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.27119"
                        y3="1.24751"
                        z3="0.04289"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.13028"
                        y3="2.33622"
                        z3="-1.44085"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.9485"
                        y3="0.38102"
                        z3="0.22816"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.59947"
                        y3="-0.40772"
                        z3="1.15288"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.76349"
                        y3="1.18177"
                        z3="-0.4896"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.65233"
                        y3="-2.12127"
                        z3="0.67635"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.74289"
                        y3="0.51384"
                        z3="-0.27878"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.23669"
                        y3="1.5545"
                        z3="-0.52329"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.48624"
                        y3="0.36577"
                        z3="0.06083"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.25148"
                        y3="-0.7896"
                        z3="0.3239"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.11624"
                        y3="1.5552"
                        z3="-0.35225"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9178"
                        y3="-0.11217"
                        z3="1.0248"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.64731"
                        y3="-0.73548"
                        z3="0.23155"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.25952"
                        y3="0.45728"
                        z3="-0.16992"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.50278"
                        y3="1.60005"
                        z3="-0.47487"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.01722"
                        y3="0.90578"
                        z3="-0.02445"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.99688"
                        y3="-0.72864"
                        z3="1.80339"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.51719"
                        y3="2.44721"
                        z3="-0.58282"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.26337"
                        y3="-1.61937"
                        z3="0.46913"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.00907"
                        y3="2.52159"
                        z3="-0.79922"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.24706"
                        y3="-1.73429"
                        z3="1.41518"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.9298"
                        y3="-0.13125"
                        z3="1.76469"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.72454"
                        y3="-0.86234"
                        z3="2.86502"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <formula concise="C9H6N6O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.13289999999984</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/C9H6N6O6/c1-5-9(15(20)21)11-12(10-5)7-3-2-6(13(16)17)4-8(7)14(18)19/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,15,17,16,18,13,14,20,8,9,7,11,10,12,3,4,1,2,5,6/E:(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1,18.1,19.1,20.1,21.1/rA:27O1O1O1O1O1O1NN2N2NNNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s7;s7;s1s2;s3s4;s5s6;s7;s10s13;s13;s8;s14;s11s17;s15s18;s9s12s16;s16;s15;s17;s19;s21;s21;s21;/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-31440.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=000278153.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278153</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 5 6 7 7 7 8 9 10 11 12 13 13 14 15 15 16 16 17 17 18 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">10 10 11 11 12 12 8 9 13 16 20 14 18 20 14 15 17 19 22 20 21 18 23 19 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2105 1.211 1.2163 1.2159 1.2186 1.2101 1.3788 1.3493 1.4445 1.3571 1.3654 1.5022 1.4884 1.4686 1.4106 1.4079 1.3999 1.3927 1.099 1.4653 1.4665 1.3995 1.1033 1.4041 1.1004 1.1066 1.1085 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">8 8 9 7 7 1 1 2 3 3 4 5 5 6 7 7 14 10 10 13 13 13 19 8 8 20 14 14 18 11 11 17 15 15 18 9 9 12 16 16 16 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">9 13 13 16 20 2 14 14 4 18 18 6 20 20 14 15 15 13 17 17 19 22 22 20 21 21 18 23 23 17 19 19 18 24 24 12 16 16 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">114.2733 122.7238 122.9946 105.71 104.6808 127.4536 116.1568 116.3206 126.128 116.8753 116.9966 126.1345 115.8377 118.0274 121.7265 118.0016 120.2608 123.6072 116.5793 119.798 119.9027 120.2222 119.8745 106.5461 124.9688 128.4835 119.2119 120.7685 120.0195 119.2961 119.36 121.3437 119.422 120.731 119.8451 123.8789 108.7879 127.3328 111.2298 111.9741 112.3269 106.6925 106.4414 107.8434</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">9 13 8 13 8 8 9 9 7 7 7 7 1 1 2 2 3 3 4 4 5 5 6 6 7 7 15 15 7 7 14 14 10 10 13 13 13 13 22 22 8 8 21 21 8 8 8 20 20 20 14 14 23 23 11 11 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">7 7 7 7 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">8 8 9 9 13 13 13 13 16 16 20 20 14 14 14 14 18 18 18 18 20 20 20 20 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">16 16 20 20 14 15 14 15 20 21 12 16 13 17 13 17 17 19 17 19 9 16 9 16 10 17 10 17 19 22 19 22 18 23 18 23 18 24 18 24 9 12 9 12 25 26 27 25 26 27 11 19 11 19 15 24 15 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-0.4682 -179.4469 0.3594 179.335 -29.6637 149.1225 151.4463 -29.7674 0.3581 -179.2205 -179.8935 -0.1107 124.1863 -57.2528 -58.6077 119.9532 178.5758 -1.57 -1.4747 178.3795 176.3841 -3.3573 -3.3947 176.8639 -5.5906 175.8924 175.6501 -2.8669 -177.4589 2.8255 1.3458 -178.3697 -176.2857 3.601 2.3332 -177.7801 0.6727 -179.8342 -179.6107 -0.1176 -0.1624 179.6108 179.3964 -0.8304 78.467 -162.2557 -40.7282 -101.017 18.2603 139.7878 179.5361 -0.3151 -0.3514 179.7973 178.9482 -0.5495 -1.2006 179.3017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">140</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 9591 NPrTT= 51180 LenC2= 8008 LenP2D= 26326.</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= 222 RedAO= T EigKep= 3.66D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 21 out of a maximum of 140</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="75">0.00121 0.00345 0.00473 0.00524 0.01108 0.01263 0.01389 0.01501 0.01589 0.01611 0.01760 0.02028 0.02078 0.02091 0.02094 0.02124 0.03228 0.04327 0.05097 0.07491 0.07569 0.09771 0.09801 0.09982 0.14955 0.15592 0.15990 0.16003 0.16013 0.16176 0.19812 0.21938 0.22448 0.24552 0.24651 0.24883 0.24907 0.24992 0.25005 0.25006 0.25033 0.25123 0.25356 0.25525 0.26142 0.28895 0.32009 0.32783 0.32876 0.32970 0.33229 0.33406 0.33688 0.33826 0.34700 0.36083 0.36135 0.37185 0.39966 0.41490 0.43356 0.44852 0.45170 0.45836 0.46591 0.47468 0.49851 0.52912 0.55340 0.63351 0.96177 0.97110 0.98369 0.99404 1.00156</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.64135008D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00084447 0.00000062</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="130">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="130">2.42866 2.42876 2.43527 2.43480 2.44972 2.42788 2.63524 2.59133 2.68392 2.57855 2.57416 2.81766 2.81271 2.75093 2.68369 2.67480 2.65464 2.65370 2.06546 2.72323 2.82320 2.65818 2.06602 2.66701 2.06478 2.08562 2.08499 2.08003 2.02049 2.14026 2.12063 1.81084 1.77746 2.19333 2.04421 2.04355 2.17895 2.05044 2.05379 2.18577 2.02394 2.07347 2.13170 2.06702 2.08329 2.14511 2.02638 2.10879 2.10239 2.06814 2.11259 1.87067 2.12456 2.28795 2.06603 2.11213 2.10481 2.07095 2.08167 2.13055 2.07338 2.12133 2.08822 2.10654 1.94515 2.23148 1.93036 1.93769 1.91708 1.85521 1.90847 1.91401 -0.01782 -3.09558 0.01706 3.09560 -0.48092 2.60820 2.72810 -0.46597 0.01022 -3.13434 3.13798 -0.00941 2.39575 -0.82706 -0.81148 2.24889 -3.13875 -0.00415 0.00329 3.13789 -3.11949 0.02894 0.02498 -3.10977 -0.20127 3.02527 2.99327 -0.06337 -3.06819 0.06111 0.02242 -3.13146 -3.00799 0.11114 0.05420 -3.10985 0.02558 -3.14007 -3.10340 0.01413 -0.00060 3.13467 -3.13884 -0.00357 2.08988 -2.13820 -0.01830 -1.05548 0.99963 3.11953 3.12968 -0.00472 0.01045 -3.12395 3.11381 -0.00419 -0.03502 3.13017</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="130">0.00003 0.00000 0.00007 0.00006 0.00005 -0.00005 -0.00004 -0.00005 0.00005 0.00005 -0.00001 0.00002 -0.00003 0.00009 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="130">0.00004 0.00002 0.00004 0.00004 0.00005 0.00002 -0.00007 -0.00004 0.00002 -0.00002 -0.00001 -0.00007 -0.00013 -0.00003 0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00005 -0.00007 0.00003 -0.00003 0.00000 0.00003 0.00003 0.00004 -0.00008 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00011 -0.00017 0.00005 0.00007 0.00003 -0.00010 0.00004 -0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00005 0.00000 -0.00001 -0.00005 -0.00011 0.00012 0.00004 -0.00001 -0.00019 -0.00015 -0.00030 -0.00035 -0.00034 -0.00040 0.00012 0.00006 0.00003 0.00026 0.00053 0.00037 0.00033 0.00017 0.00006 0.00006 0.00002 0.00002 0.00025 -0.00003 0.00031 0.00004 -0.00031 -0.00014 -0.00025 -0.00009 0.00011 0.00010 0.00006 0.00005 0.00019 0.00018 0.00003 0.00002 0.00002 0.00003 0.00004 0.00004 -0.00025 0.00000 -0.00019 0.00007 -0.00069 -0.00071 -0.00058 -0.00076 -0.00079 -0.00065 0.00004 0.00005 0.00006 0.00006 -0.00007 -0.00008 -0.00008 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="130">0.00001 -0.00001 0.00006 0.00005 0.00003 -0.00007 -0.00008 -0.00009 0.00011 0.00011 0.00000 0.00011 -0.00003 0.00031 0.00001 -0.00007 0.00000 0.00003 0.00001 0.00009 -0.00010 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00005 -0.00003 0.00007 0.00005 0.00013 0.00004 -0.00006 0.00003 0.00008 -0.00004 -0.00005 -0.00011 0.00005 0.00007 0.00002 -0.00005 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00008 -0.00003 0.00001 -0.00012 0.00011 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00008 -0.00009 0.00002 -0.00008 0.00011 -0.00005 -0.00007 -0.00001 0.00009 0.00007 0.00013 -0.00006 -0.00012 -0.00060 -0.00054 -0.00053 -0.00047 -0.00005 0.00004 0.00022 0.00002 0.00003 0.00023 0.00016 0.00036 0.00004 -0.00003 0.00000 -0.00007 -0.00183 -0.00160 -0.00181 -0.00158 0.00026 0.00004 0.00020 -0.00001 -0.00010 -0.00006 -0.00005 0.00000 -0.00013 -0.00020 0.00006 0.00000 0.00005 -0.00004 0.00000 -0.00008 0.00001 -0.00020 -0.00008 -0.00029 -0.00010 -0.00016 -0.00001 0.00001 -0.00005 0.00010 -0.00014 -0.00006 -0.00006 0.00001 0.00008 0.00016 0.00001 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="130">0.00005 0.00001 0.00010 0.00009 0.00008 -0.00004 -0.00015 -0.00014 0.00013 0.00009 -0.00001 0.00003 -0.00016 0.00028 0.00005 -0.00010 0.00000 0.00002 0.00000 0.00006 -0.00011 -0.00005 0.00003 0.00005 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00007 0.00009 0.00006 0.00011 0.00000 -0.00005 0.00004 0.00005 -0.00002 -0.00003 -0.00007 -0.00003 0.00009 -0.00001 -0.00005 0.00006 0.00005 0.00007 -0.00011 0.00000 0.00004 -0.00004 -0.00006 0.00005 0.00001 0.00012 -0.00029 0.00016 0.00008 0.00000 -0.00008 0.00001 0.00000 -0.00002 0.00011 -0.00008 -0.00002 -0.00003 0.00011 -0.00006 -0.00012 -0.00012 0.00020 0.00011 0.00013 -0.00025 -0.00027 -0.00090 -0.00089 -0.00087 -0.00087 0.00008 0.00010 0.00025 0.00028 0.00057 0.00060 0.00049 0.00053 0.00011 0.00003 0.00003 -0.00005 -0.00158 -0.00162 -0.00150 -0.00154 -0.00005 -0.00009 -0.00005 -0.00010 0.00001 0.00004 0.00001 0.00004 0.00005 -0.00003 0.00010 0.00002 0.00007 -0.00001 0.00004 -0.00004 -0.00024 -0.00020 -0.00027 -0.00023 -0.00079 -0.00088 -0.00058 -0.00075 -0.00084 -0.00055 -0.00009 -0.00001 -0.00001 0.00007 0.00001 0.00009 -0.00007 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="130">2.42871 2.42877 2.43537 2.43488 2.44980 2.42783 2.63509 2.59119 2.68405 2.57864 2.57415 2.81770 2.81254 2.75121 2.68374 2.67469 2.65464 2.65373 2.06547 2.72328 2.82309 2.65814 2.06605 2.66706 2.06479 2.08565 2.08498 2.08004 2.02046 2.14020 2.12071 1.81090 1.77757 2.19333 2.04416 2.04359 2.17900 2.05042 2.05376 2.18570 2.02391 2.07356 2.13169 2.06698 2.08335 2.14516 2.02645 2.10868 2.10239 2.06818 2.11255 1.87061 2.12461 2.28796 2.06615 2.11184 2.10497 2.07103 2.08167 2.13046 2.07340 2.12133 2.08820 2.10664 1.94507 2.23146 1.93033 1.93780 1.91702 1.85510 1.90835 1.91421 -0.01771 -3.09546 0.01681 3.09533 -0.48182 2.60731 2.72723 -0.46684 0.01030 -3.13424 3.13823 -0.00913 2.39632 -0.82646 -0.81098 2.24942 -3.13864 -0.00412 0.00331 3.13783 -3.12107 0.02731 0.02349 -3.11131 -0.20132 3.02517 2.99322 -0.06347 -3.06818 0.06115 0.02243 -3.13142 -3.00794 0.11112 0.05429 -3.10984 0.02565 -3.14008 -3.10336 0.01409 -0.00084 3.13448 -3.13911 -0.00379 2.08909 -2.13907 -0.01889 -1.05623 0.99879 3.11897 3.12959 -0.00473 0.01044 -3.12388 3.11382 -0.00410 -0.03509 3.13018</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">0.000089 0.000019 0.003744 0.000844</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">-1.298387e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 5 6 7 7 7 8 9 10 11 12 13 13 14 15 15 16 16 17 17 18 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">10 10 11 11 12 12 8 9 13 16 20 14 18 20 14 15 17 19 22 20 21 18 23 19 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2852 1.2852 1.2887 1.2884 1.2963 1.2848 1.3945 1.3713 1.4203 1.3645 1.3622 1.491 1.4884 1.4557 1.4201 1.4154 1.4048 1.4043 1.093 1.4411 1.494 1.4067 1.0933 1.4113 1.0926 1.1037 1.1033 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">8 8 9 7 7 1 1 2 3 3 4 5 5 6 7 7 14 10 10 13 13 13 19 8 8 20 14 14 18 11 11 17 15 15 18 9 9 12 16 16 16 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">9 13 13 16 20 2 14 14 4 18 18 6 20 20 14 15 15 13 17 17 19 22 22 20 21 21 18 23 23 17 19 19 18 24 24 12 16 16 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.7653 122.628 121.5029 103.7536 101.8408 125.6685 117.1246 117.0865 124.8449 117.4816 117.6735 125.2353 115.9633 118.8012 122.1372 118.4316 119.3638 122.906 116.103 120.825 120.4578 118.4958 121.0426 107.1818 121.7283 131.0897 118.3747 121.0159 120.5968 118.6568 119.2706 122.0713 118.7962 121.5435 119.6461 120.6957 111.449 127.8544 110.6016 111.0213 109.8407 106.2958 109.347 109.6647</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">9 13 8 13 8 8 9 9 7 7 7 7 1 1 2 2 3 3 4 4 5 5 6 6 7 7 15 15 7 7 14 14 10 10 13 13 13 13 22 22 8 8 21 21 8 8 8 20 20 20 14 14 23 23 11 11 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">7 7 7 7 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">8 8 9 9 13 13 13 13 16 16 20 20 14 14 14 14 18 18 18 18 20 20 20 20 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">16 16 20 20 14 15 14 15 20 21 12 16 13 17 13 17 17 19 17 19 9 16 9 16 10 17 10 17 19 22 19 22 18 23 18 23 18 24 18 24 9 12 9 12 25 26 27 25 26 27 11 19 11 19 15 24 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-1.021 -177.3638 0.9775 177.365 -27.5547 149.4387 156.3087 -26.6979 0.5858 -179.5844 179.793 -0.5392 137.2666 -47.3871 -46.4943 128.852 -179.8371 -0.2376 0.1883 179.7877 -178.7337 1.658 1.4315 -178.1769 -11.5318 173.3352 171.502 -3.6311 -175.7942 3.5015 1.2846 -179.4197 -172.3452 6.368 3.1052 -178.1815 1.4656 -179.9129 -177.812 0.8096 -0.0346 179.6036 -179.8425 -0.2044 119.7414 -122.5097 -1.0486 -60.4743 57.2746 178.7357 179.3173 -0.2703 0.5985 -178.9892 178.4085 -0.2398 -2.0063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.027957"
                                 y3="-2.61741"
                                 z3="1.714599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.109893"
                                 y3="-2.598697"
                                 z3="-0.134632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.229996"
                                 y3="1.579393"
                                 z3="-0.6055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.35365"
                                 y3="-0.508591"
                                 z3="-0.033963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.271192"
                                 y3="1.247507"
                                 z3="0.042885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.130282"
                                 y3="2.336218"
                                 z3="-1.440853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.948499"
                                 y3="0.381022"
                                 z3="0.228155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.599471"
                                 y3="-0.407718"
                                 z3="1.152876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.763488"
                                 y3="1.181767"
                                 z3="-0.489601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.65233"
                                 y3="-2.121274"
                                 z3="0.67635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.742888"
                                 y3="0.513839"
                                 z3="-0.278777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.236692"
                                 y3="1.554496"
                                 z3="-0.523288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.486237"
                                 y3="0.365774"
                                 z3="0.060825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.251475"
                                 y3="-0.789604"
                                 z3="0.323896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.116237"
                                 y3="1.555201"
                                 z3="-0.352254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.917801"
                                 y3="-0.112166"
                                 z3="1.024797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.647308"
                                 y3="-0.735475"
                                 z3="0.231549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.25952"
                                 y3="0.457278"
                                 z3="-0.169923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.502783"
                                 y3="1.600045"
                                 z3="-0.474872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.017218"
                                 y3="0.905778"
                                 z3="-0.024446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.996877"
                                 y3="-0.728643"
                                 z3="1.803391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.517185"
                                 y3="2.447209"
                                 z3="-0.58282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.263373"
                                 y3="-1.619373"
                                 z3="0.469134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.009072"
                                 y3="2.521593"
                                 z3="-0.799217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.24706"
                                 y3="-1.734285"
                                 z3="1.415177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.929797"
                                 y3="-0.131247"
                                 z3="1.764689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.724541"
                                 y3="-0.862336"
                                 z3="2.865022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H6N6O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.13289999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6N6O6/c1-5-9(15(20)21)11-12(10-5)7-3-2-6(13(16)17)4-8(7)14(18)19/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,15,17,16,18,13,14,20,8,9,7,11,10,12,3,4,1,2,5,6/E:(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1,18.1,19.1,20.1,21.1/rA:27O1O1O1O1O1O1NN2N2NNNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s7;s7;s1s2;s3s4;s5s6;s7;s10s13;s13;s8;s14;s11s17;s15s18;s9s12s16;s16;s15;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.171338 0.000000 6.375982 6.796511 0.000000 5.120176 5.850554 2.168322 0.000000 7.577037 6.439239 10.526419 10.769264 0.000000 7.816824 6.497933 9.427906 10.000862 2.165282 0.000000 3.886707 3.116665 6.348612 6.370023 4.412572 4.090492 0.000000 3.478742 2.945659 7.326808 7.054407 4.177725 4.545505 1.378762 0.000000 5.204268 4.141532 7.005737 7.329295 3.548500 2.799884 1.349286 2.291527 0.000000 1.210458 1.211036 6.024376 5.020727 6.843835 6.872057 3.004167 2.869488 4.255079 0.000000 5.251569 5.766987 1.216317 1.215865 10.046071 9.132614 5.715462 6.566918 6.543967 4.958705 0.000000 7.080217 5.867754 9.467078 9.821936 1.218599 1.210098 3.571263 3.689816 2.501360 6.233214 9.042987 0.000000 3.453667 3.030126 4.941671 4.946232 5.824583 5.239268 1.444541 2.478113 2.455621 2.567463 4.272743 4.905131 0.000000 2.307572 2.310062 4.722770 4.127332 6.839150 6.469035 2.493876 2.993483 3.692978 1.502180 3.775201 6.027645 1.410565 0.000000 4.657291 4.336545 4.121618 4.724004 6.407032 5.414887 2.445139 3.673355 2.907083 3.845738 3.773915 5.355661 1.407931 2.444091 0.000000 4.724519 3.925743 8.479731 8.348355 2.889863 3.680234 2.180831 1.357111 2.302195 4.111419 7.795983 2.629411 3.570034 4.281711 4.577100 0.000000 2.891957 3.347812 3.567848 2.728784 8.165198 7.626792 3.765157 4.357912 4.863229 2.469458 2.492524 7.294053 2.431486 1.399931 2.816416 5.655811 0.000000 4.240873 4.548975 2.309036 2.310145 8.569877 7.730126 4.227494 5.109580 5.085045 3.763316 1.488432 7.584323 2.784370 2.414708 2.415024 6.317509 1.399515 0.000000 4.975522 4.956942 2.730418 3.573260 7.799169 6.743339 3.727145 4.848625 4.286752 4.312505 2.497272 6.739803 2.424222 2.813223 1.392679 5.879065 2.444294 1.404123 0.000000 5.639200 4.554780 8.295054 8.489521 2.280726 2.300278 2.149133 2.263043 1.365422 4.808299 7.774159 1.468603 3.545853 4.606235 4.196982 1.465266 5.903059 6.294423 5.581693 0.000000 5.368825 4.728814 9.811471 9.531875 2.937419 4.465007 3.606291 2.504739 3.727668 4.982446 9.069877 3.268588 4.932808 5.453239 6.000557 1.466512 6.827586 7.612862 7.270409 2.640464 0.000000 5.584746 5.104436 4.792098 5.694681 5.944418 4.727313 2.659895 3.955184 2.609886 4.740761 4.656923 4.837337 2.178901 3.440679 1.098955 4.575365 3.915367 3.413314 2.161467 3.896126 6.013052 0.000000 2.746697 3.564061 3.905707 2.419959 9.013295 8.600051 4.668995 5.057950 5.833943 2.666906 2.701653 8.204226 3.438024 2.181134 3.919540 6.386497 1.103294 2.172760 3.440101 6.787181 7.435380 5.018490 0.000000 6.054208 6.032163 2.420283 3.907003 8.419929 7.170526 4.615182 5.799155 4.966722 5.411815 2.703341 7.315224 3.428108 3.913382 2.171754 6.737324 3.435381 2.172586 1.100354 6.287074 8.149903 2.502371 4.338316 0.000000 5.356806 4.501696 10.241005 9.786520 3.438476 4.973886 4.094392 2.972929 4.277811 4.969874 9.420335 3.817569 5.352440 5.684822 6.535249 2.133213 7.066180 7.978987 7.762115 3.248840 1.106624 6.646421 7.570654 8.698706 0.000000 6.455877 5.738223 10.571919 10.446378 2.232067 4.123482 4.298150 3.397326 4.102602 6.025349 9.907206 2.925229 5.699439 6.381022 6.624204 2.143813 7.754233 8.435283 7.953380 2.816804 1.108476 6.467522 8.427397 8.754246 1.777082 0.000000 5.195190 5.007849 9.909102 9.536394 3.848120 5.379213 4.025595 2.766594 4.390624 5.052941 9.136448 4.193330 5.205999 5.587785 6.295116 2.144764 6.895776 7.728479 7.483166 3.460572 1.104129 6.390066 7.425923 8.379688 1.770698 1.788258 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6555323 0.1582103 0.1322827</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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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">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="222">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.13263 0.85886 0.98822 0.90399 1.13114 1.24460 0.96486 0.34771 0.35865 0.20085 1.13263 0.85886 0.98769 0.90363 1.00301 1.24213 1.09567 0.26414 0.36603 0.28471 1.13261 0.85891 0.98434 0.90559 1.30962 1.00442 1.03362 0.38396 0.21656 0.33400 1.13261 0.85891 0.98428 0.90601 1.26924 1.03133 1.04733 0.35994 0.23167 0.34145 1.13260 0.85892 0.98272 0.91056 1.04406 1.16758 1.13916 0.23485 0.36859 0.33656 1.13262 0.85888 0.98709 0.90670 1.37405 0.99815 0.97123 0.41292 0.26356 0.23139 1.15932 0.83080 0.84751 0.72640 0.98568 1.02788 1.01614 0.13502 0.27646 0.22792 1.16001 0.82994 0.90701 0.84680 0.95178 0.96029 0.92808 0.03731 0.23846 0.19265 1.15996 0.83002 0.90641 0.81915 0.90123 0.95656 0.98919 -0.00081 0.20956 0.21812 1.15949 0.83057 0.89930 0.56103 0.99369 1.01400 0.97716 0.21666 0.20799 0.10688 1.15948 0.83052 0.90140 0.55247 1.02885 0.97184 0.98721 0.19253 0.06273 0.27386 1.15947 0.83057 0.90199 0.53627 1.00445 0.99844 0.99186 0.14141 0.19751 0.14817 1.17434 0.81396 0.76878 0.30131 0.79324 0.94618 0.84654 -0.05264 -0.16520 0.16002 1.17432 0.81385 0.76437 0.36286 0.92430 0.81541 0.85062 -0.06384 -0.08359 0.18645 1.17434 0.81402 0.75425 0.57267 0.93663 0.91917 0.77444 0.05325 0.11739 0.19918 1.17444 0.81407 0.78324 0.30709 0.87876 0.83325 0.84822 -0.04517 0.11307 0.10152 1.17433 0.81399 0.75222 0.60796 0.92148 0.94428 0.76585 0.12616 0.17253 0.19597 1.17437 0.81394 0.77053 0.35943 0.79180 0.94503 0.84855 -0.04083 -0.24543 0.17544 1.17437 0.81402 0.75569 0.57896 0.92985 0.93478 0.75638 0.10680 0.11733 0.19692 1.17429 0.81409 0.77200 0.37099 0.81218 0.88335 0.88634 -0.00718 0.16865 0.17530 1.17410 0.81438 0.72298 0.71274 0.91234 0.93571 0.92048 0.17494 0.19617 0.18749 0.50282 0.20099 0.49541 0.18977 0.50113 0.20106 0.50113 0.23728 0.49778 0.21605 0.50334 0.24290</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4256 0.9381 1.3484</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6969</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.8990 -125.7878 -121.1386</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.9319 10.0241 6.3674</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.2905 5.8207 10.4698 -9.9319 10.0241 6.3674</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.8243 -28.3723 -51.1910 -19.3803 -91.5123 31.3195 0.9770 -16.3623 -16.6711 6.0482</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8854.9342 -1526.4840 -570.8133 -423.2353 -74.7712 -272.6263 301.9470 -105.8757 284.5179 -1566.4360 -1258.6325 -382.6951 158.1282 7.8720 -121.6425</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.17818"
                                 y3="-2.755663"
                                 z3="1.677852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.228387"
                                 y3="-2.579792"
                                 z3="-0.116723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.241138"
                                 y3="1.669839"
                                 z3="-0.624378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.398445"
                                 y3="-0.465525"
                                 z3="0.171636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.316156"
                                 y3="1.192084"
                                 z3="-0.01703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.056138"
                                 y3="2.431709"
                                 z3="-1.476002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.964233"
                                 y3="0.332854"
                                 z3="0.179428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.607994"
                                 y3="-0.442285"
                                 z3="1.143471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.772301"
                                 y3="1.160882"
                                 z3="-0.55663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.674461"
                                 y3="-2.125665"
                                 z3="0.677309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.724787"
                                 y3="0.567524"
                                 z3="-0.201284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.190781"
                                 y3="1.548397"
                                 z3="-0.552811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.446435"
                                 y3="0.333913"
                                 z3="0.014563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.248041"
                                 y3="-0.786833"
                                 z3="0.35834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.069841"
                                 y3="1.517036"
                                 z3="-0.449181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.923264"
                                 y3="-0.106798"
                                 z3="1.004182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.650026"
                                 y3="-0.709252"
                                 z3="0.315802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.24002"
                                 y3="0.483924"
                                 z3="-0.139066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.468788"
                                 y3="1.594418"
                                 z3="-0.543835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.002469"
                                 y3="0.878877"
                                 z3="-0.044079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.98577"
                                 y3="-0.724022"
                                 z3="1.85393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.438758"
                                 y3="2.367697"
                                 z3="-0.718906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.270473"
                                 y3="-1.560687"
                                 z3="0.608008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.968435"
                                 y3="2.498213"
                                 z3="-0.900711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.720407"
                                 y3="-1.260163"
                                 z3="1.228685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.551402"
                                 y3="0.047824"
                                 z3="2.403151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.531326"
                                 y3="-1.428207"
                                 z3="2.567477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H6N6O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.13289999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6N6O6/c1-5-9(15(20)21)11-12(10-5)7-3-2-6(13(16)17)4-8(7)14(18)19/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,15,17,16,18,13,14,20,8,9,7,11,10,12,3,4,1,2,5,6/E:(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1,18.1,19.1,20.1,21.1/rA:27O1O1O1O1O1O1NN2N2NNNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s7;s7;s1s2;s3s4;s5s6;s7;s10s13;s13;s8;s14;s11s17;s15s18;s9s12s16;s16;s15;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.286889 0.000000 6.433736 6.944983 0.000000 5.032301 6.017849 2.284330 0.000000 7.786766 6.334223 10.585537 10.843704 0.000000 8.015841 6.450928 9.367233 10.024860 2.291924 0.000000 4.046498 3.018722 6.398458 6.412576 4.440282 4.087239 0.000000 3.660607 2.839073 7.382206 7.073555 4.215257 4.595095 1.394507 0.000000 5.388652 4.070606 7.032209 7.388854 3.584836 2.770588 1.371272 2.342538 0.000000 1.285191 1.285244 6.079045 5.032672 6.883099 6.912668 2.996251 2.874139 4.279094 0.000000 5.210868 5.869129 1.288691 1.288439 10.062035 9.066683 5.706571 6.552266 6.533796 4.942705 0.000000 7.233708 5.738701 9.432973 9.825170 1.296336 1.284777 3.524817 3.675728 2.449333 6.219526 8.976249 0.000000 3.584336 2.993710 5.018180 5.018583 5.826226 5.186106 1.420269 2.469331 2.435760 2.557489 4.290158 4.827076 0.000000 2.371136 2.370701 4.790178 4.167007 6.866272 6.469786 2.485933 2.981958 3.708534 1.491042 3.772960 5.988679 1.420150 0.000000 4.774093 4.310444 4.177770 4.801330 6.408846 5.307226 2.436164 3.680528 2.866385 3.833351 3.784396 5.261737 1.415442 2.447786 0.000000 4.928707 3.825505 8.512703 8.370941 2.907904 3.725418 2.170557 1.364510 2.316865 4.138392 7.771778 2.602018 3.539554 4.275434 4.549065 0.000000 2.865189 3.459951 3.641136 2.762968 8.196701 7.618979 3.763967 4.345922 4.880114 2.457595 2.490415 7.255902 2.456573 1.404775 2.835232 5.647865 0.000000 4.248211 4.627818 2.376215 2.378400 8.586299 7.669106 4.219005 5.099608 5.075036 3.749469 1.488419 7.518051 2.801825 2.414584 2.423462 6.296192 1.406651 0.000000 5.052204 4.988107 2.774545 3.652144 7.813114 6.644144 3.728308 4.859559 4.263209 4.306950 2.502276 6.659734 2.447569 2.823916 1.404279 5.862142 2.465506 1.411323 0.000000 5.801099 4.434321 8.301773 8.510540 2.334947 2.360489 2.121910 2.258386 1.362185 4.802863 7.735123 1.455731 3.492186 4.582942 4.141867 1.441069 5.882378 6.255692 5.540434 0.000000 5.552022 4.630905 9.849286 9.537318 2.990297 4.588250 3.612566 2.497589 3.776653 5.006675 9.042445 3.316371 4.913954 5.443667 5.990482 1.493974 6.811744 7.592313 7.265381 2.671817 0.000000 5.704386 5.028455 4.853741 5.780892 5.915550 4.558660 2.629824 3.943811 2.524186 4.711187 4.677457 4.704410 2.162016 3.430227 1.092997 4.516121 3.927842 3.425184 2.179365 3.809727 5.979520 0.000000 2.636328 3.715620 3.979774 2.432707 9.038729 8.600091 4.658531 5.033586 5.847469 2.657684 2.701715 8.166041 3.452084 2.179775 3.928462 6.374412 1.093289 2.177035 3.453134 6.762137 7.409818 5.021108 0.000000 6.120230 6.051483 2.434696 3.979776 8.433345 7.048405 4.617505 5.811102 4.937755 5.397473 2.702134 7.230322 3.447087 3.916184 2.184318 6.717649 3.445159 2.170535 1.092636 6.245619 8.144435 2.539558 4.340753 0.000000 6.101770 4.871322 10.547565 10.204899 2.814292 4.624555 4.212777 3.219208 4.211904 5.491603 9.726095 3.367824 5.541789 6.050116 6.637397 2.147178 7.447156 8.263230 7.935678 3.024356 1.103662 6.600868 8.020581 8.819184 0.000000 6.419791 5.651778 10.377414 10.209929 2.784144 4.579959 4.230127 3.238928 4.209822 5.917114 9.648878 3.334588 5.546673 6.205759 6.472462 2.152175 7.535965 8.207272 7.769154 3.013101 1.103327 6.326986 8.184839 8.571340 1.766002 0.000000 4.973230 4.409137 9.835750 9.295570 4.090381 5.614633 3.923530 2.588251 4.422397 4.663457 8.933778 4.362482 5.044306 5.304149 6.240627 2.135358 6.617859 7.538750 7.403911 3.524564 1.100703 6.400842 7.079657 8.348174 1.798476 1.801729 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6345198 0.1584972 0.1314866</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= 210 210 210 210 210 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 9591 NPrTT= 51180 LenC2= 8011 LenP2D= 26297.</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= 222 RedAO= T EigKep= 3.73D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 210 210 210 210 211 MxSgAt= 27 MxSgA2= 27.</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">-1124.03013557903</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.39205166604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.638083912984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.72739978227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.664651883777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.29632438183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.568924599561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.65115386053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.354829478701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.62603045094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025123409585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.66561047236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039580021418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72410947514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058499002778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72459451535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000485040214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72472866874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134153390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72489345434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164785602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72490976707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016312722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72491145484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001687774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72490078080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010674040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72489797180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002809001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72490104405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003072254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72490111665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72490114726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72490115825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72490116019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72490116043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72490116044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1124.72490116</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.121671252236e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.880497185937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009700768259e+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=312081673.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169120 IEndB=      169120 NGot=   402653184 MDV=    96116184</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116184 LenY=    96066459</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=  24753 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">1.67456768e-01 3.69087244e-01 5.30506364e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031594293 -0.042560364 0.087122865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065207220 -0.039817893 -0.068210769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039273245 0.086401397 -0.026496167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049768903 -0.083697725 0.020217617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.085699525 -0.025013609 0.045871456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011002538 0.067163400 -0.079162831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002433528 -0.004750804 0.001686573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004280985 -0.016043399 0.015160515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009526529 0.020574009 -0.018790825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028733383 0.074847569 -0.017102622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073934452 -0.003008200 0.005380516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.070369003 -0.032601265 0.023964189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021419151 0.001111295 0.000015660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003310800 0.008623877 0.000693936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007446101 0.006531326 -0.002405641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004205631 0.022836948 -0.022371879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007377652 -0.012064522 0.004074242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011669322 0.000375971 0.000281870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010671917 0.010679498 -0.004922794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023136354 -0.022059153 0.019257932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017655550 -0.009945940 0.016474422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000402113 -0.004811752 0.002137034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003050231 0.004792098 -0.001397787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001393512 -0.004488227 0.001767880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879552 -0.000120914 -0.000712242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007308434 -0.002299684 -0.001492376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003057488 -0.000653938 -0.001040772</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.087122865</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032624142</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">-1124.77025942863</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77034386619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084437558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77034174145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002124734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77034365617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001914717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77032629774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017358429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77030212128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024176462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77032536901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023247726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77032721389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001844883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77032723266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77032725371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77032725459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77032725495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77032725499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77032725503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1124.77032726</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.120264813968e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.849269679732e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.995189152096e+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=312081673.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169120 IEndB=      169120 NGot=   402653184 MDV=    96116184</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116184 LenY=    96066459</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=  24753 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="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.838267 -18.838159 -18.833713 -18.833620 -18.828979 -18.827856 -14.249178 -14.245469 -14.245012 -14.179268 -14.111718 -14.097621 -10.043579 -10.034206 -10.031952 -10.022397 -10.011927 -9.992070 -9.986709 -9.985224 -9.933815 -1.149063 -1.144228 -1.141109 -1.087605 -0.994624 -0.989751 -0.984519 -0.897324 -0.893245 -0.853284 -0.801599 -0.779268 -0.743121 -0.718487 -0.696806 -0.665805 -0.628684 -0.604753 -0.583703 -0.572107 -0.553179 -0.527705 -0.520660 -0.512649 -0.509788 -0.505999 -0.503125 -0.491635 -0.477996 -0.474043 -0.464291 -0.460313 -0.457557 -0.440364 -0.423630 -0.414690 -0.400034 -0.395740 -0.390830 -0.341786 -0.335106 -0.318895 -0.314830 -0.308778 -0.299574 -0.297484 -0.293953 -0.291449 -0.286322 -0.282835 -0.281416 -0.271188 -0.269467 -0.263806 -0.181233 -0.166224 -0.163052 -0.118642 -0.109804 -0.076707 -0.033906 -0.004987 0.020018 0.026844 0.042630 0.057376 0.076574 0.082362 0.090295 0.093769 0.102431 0.104288 0.112869 0.120635 0.124382 0.136443 0.147518 0.156094 0.160989 0.172514 0.173743 0.191069 0.196415 0.204292 0.208587 0.217036 0.218638 0.235226 0.244477 0.254285 0.262080 0.263717 0.271394 0.278319 0.285386 0.288497 0.302782 0.314851 0.323029 0.332242 0.332696 0.337575 0.341898 0.348493 0.360072 0.369953 0.379260 0.392477 0.397935 0.416455 0.419658 0.425908 0.448684 0.464226 0.476853 0.483848 0.488235 0.501621 0.503593 0.507324 0.511293 0.526598 0.531655 0.537800 0.555251 0.566746 0.575021 0.578063 0.582692 0.606692 0.607765 0.612805 0.630957 0.641883 0.648864 0.649808 0.665653 0.669482 0.698375 0.707519 0.727688 0.733668 0.755394 0.765270 0.788976 0.791079 0.798619 0.824691 0.838078 0.853485 0.870296 0.877622 0.882818 0.899439 0.905444 0.923819 0.969542 0.987515 1.017246 1.038224 1.047652 1.051895 1.085700 1.100417 1.169549 1.230043 1.259480 1.274952 1.294945 1.329609 1.353291 1.390148 1.425819 1.462913 1.520160 1.551869 1.578803 1.689420 1.710564 1.728219 22.181822 22.289364 22.480269 22.516738 22.557254 22.584450 22.606556 22.640948 22.702417 31.281070 31.294424 31.309324 31.378937 31.425416 31.496229 41.415197 41.425066 41.429412 41.502993 41.520030 41.528000</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.116496 29.116483 29.116512 29.116684 29.116585 29.116836 22.047070 22.046929 22.046690 22.044062 22.046244 22.046142 15.954824 15.952396 15.953551 15.954243 15.954948 15.952883 15.954034 15.953775 15.955529 2.503242 2.501043 2.481248 1.960770 2.824902 2.817523 2.809426 1.781313 2.119540 1.801873 1.938201 1.833215 2.082867 1.650292 2.046288 2.032480 1.670122 1.865151 2.012167 2.216547 1.880016 2.227362 1.847865 2.230686 1.827067 2.017472 1.696322 1.915276 1.831844 2.514698 2.618394 1.320093 2.102069 1.605666 1.571242 1.107994 1.335485 1.319236 1.231563 1.942924 1.492843 1.569415 1.564934 2.074026 2.449844 2.363556 2.477391 2.391368 2.375153 1.787332 2.332280 2.590470 2.427783 2.581611 2.353143 2.659613 2.627935 2.230626 1.704694 2.164620 2.083073 2.829457 3.235204 2.318256 3.312401 2.628243 2.685524 2.297758 1.807116 1.960670 1.941277 1.710708 1.749026 2.333084 2.332283 2.332441 1.895256 1.125227 2.289664 2.509409 1.881727 2.191113 2.723673 1.681087 2.266484 1.429388 2.068099 1.797774 1.932475 1.564410 1.843799 1.578482 1.703564 1.812237 1.603457 1.525444 1.722132 1.992985 1.861464 2.262482 2.157789 1.977406 2.001041 1.655241 1.572905 2.452794 2.377486 3.104321 2.341383 2.609815 2.277371 1.714862 2.080429 2.322511 2.351950 2.429256 2.318122 2.461215 2.348788 2.358573 2.236161 2.320324 2.459390 2.788430 2.861092 2.132484 2.303055 2.432794 2.291371 2.146466 2.309358 2.237523 2.290234 2.397925 2.569485 2.380284 2.336431 2.485945 2.301430 2.282866 2.225084 2.321517 2.429557 2.351947 2.257618 2.281989 2.502295 2.525345 2.622291 2.533676 2.809172 2.844246 2.502280 2.720662 2.592434 2.699225 2.935021 2.777564 2.866247 2.944667 2.946172 2.541955 2.902362 2.891460 2.621005 2.969969 2.908257 3.645104 3.927661 3.651005 3.772796 3.152072 4.107426 4.336213 4.879036 4.888521 4.968853 5.308320 5.340276 5.365009 57.410245 57.417944 57.411571 57.405461 57.403082 57.399613 57.382351 57.399899 57.385190 80.067813 80.068207 80.069347 80.100757 80.036391 80.065769 105.851612 105.850927 105.849604 105.839514 105.838936 105.837898</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.120264813968D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5778.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T18:52:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                           <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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13280 0.85876 0.99638 0.93151 1.12146 1.21254 0.94152 0.35769 0.36588 0.24289 1.13280 0.85876 0.99598 0.93316 0.96040 1.25817 1.05664 0.26275 0.39891 0.31010 1.13278 0.85879 0.99409 0.92964 1.30083 0.96008 1.02043 0.40589 0.23811 0.34469 1.13278 0.85879 0.99428 0.93025 1.24550 1.00380 1.03168 0.37589 0.26013 0.34973 1.13278 0.85880 0.99330 0.93544 0.99421 1.16393 1.12035 0.24756 0.38614 0.35975 1.13280 0.85876 0.99691 0.93149 1.36916 0.96035 0.94529 0.43598 0.27191 0.26063 1.15935 0.83077 0.84831 0.73056 0.98724 1.02651 1.00911 0.13741 0.28362 0.23111 1.16013 0.82981 0.91837 0.85326 0.94526 0.95042 0.91030 0.05361 0.23882 0.19231 1.16007 0.82988 0.91579 0.83657 0.89706 0.93826 0.98313 0.00665 0.20450 0.21442 1.15965 0.83052 0.89352 0.64585 0.96732 0.98888 0.95441 0.19784 0.19624 0.13810 1.15966 0.83047 0.89491 0.64241 1.00054 0.94768 0.96297 0.17822 0.07929 0.27871 1.15963 0.83052 0.89454 0.62397 0.97914 0.97364 0.96974 0.12776 0.19712 0.17732 1.17433 0.81398 0.76975 0.29245 0.80678 0.94104 0.84163 -0.05795 -0.13439 0.14971 1.17433 0.81389 0.76380 0.36846 0.92422 0.80336 0.85579 -0.08565 -0.09026 0.18317 1.17435 0.81403 0.75473 0.58086 0.93598 0.91084 0.77655 0.04831 0.11713 0.19683 1.17445 0.81407 0.78434 0.30431 0.87568 0.82825 0.85190 -0.03990 0.11073 0.08005 1.17435 0.81396 0.75519 0.61163 0.92233 0.93890 0.76285 0.13707 0.16833 0.18689 1.17439 0.81397 0.76997 0.36598 0.78132 0.93966 0.85287 -0.07486 -0.22203 0.15733 1.17439 0.81402 0.75762 0.58226 0.92610 0.92750 0.75763 0.11381 0.12147 0.19049 1.17428 0.81408 0.77564 0.34654 0.81506 0.88768 0.89056 -0.03412 0.15359 0.15402 1.17415 0.81437 0.72759 0.70491 0.90674 0.93091 0.91323 0.15980 0.19811 0.18753 0.50498 0.19400 0.49697 0.17389 0.50300 0.19368 0.50156 0.23481 0.50229 0.23992 0.50556 0.24132</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O N N N N N N C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.161413 -0.167670 -0.185324 -0.182825 -0.192270 -0.163291 -0.243996 -0.052297 0.013657 0.027667 0.025137 0.066621 0.402679 0.288890 -0.309620 0.216103 -0.471516 0.441400 -0.365288 0.022673 -0.717343 0.301019 0.329147 0.303318 0.263630 0.257789 0.253119</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">2.73344692e-01 4.42379647e-01 5.67392269e-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">0.6948 1.1244 1.4422</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9562</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.3467 11.8091 6.7406</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.7219 5.4838 13.2381 -10.3467 11.8091 6.7406</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">90.7517 -24.3351 -48.7446 -20.1531 -97.5813 32.5674 3.9405 -16.5188 -17.5921 6.6384</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9016.6755 -1595.1293 -590.5203 -408.5086 11.6253 -272.4085 329.2990 -69.7705 302.4405 -1589.8459 -1262.2622 -384.2762 180.5058 27.4353 -115.7133</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">-1124.7703273</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.043E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.436E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.9192705,4.0770816,9.8421889,-7.6924927,8.7797584,5.0114596</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H6N6O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2733447 0.4423796 0.5673923</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.17817997"
                        y3="-2.75566297"
                        z3="1.67785198">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016580 -0.000013521 0.000024634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003081 -0.000009045 0.000002328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000022158 0.000063178 -0.000024748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025622 -0.000049223 0.000016287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000046127 -0.000004586 0.000027260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000022557 -0.000035092 0.000033811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000070488 0.000035590 0.000003799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000068966 0.000038099 -0.000036353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012944 -0.000091543 0.000030233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000027494 0.000004585 -0.000036037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000081135 -0.000005767 0.000006780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008159 0.000078424 -0.000084417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000067027 0.000036012 -0.000007009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018669 -0.000032632 0.000005783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000037726 -0.000032197 0.000023818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000072968 -0.000052785 0.000026188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019516 0.000064505 -0.000016563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000029448 -0.000023486 0.000012037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005494 0.000007520 -0.000010036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000071779 0.000012436 0.000025255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000030183 0.000030202 -0.000013178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002338 0.000004605 -0.000001103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016991 -0.000019167 0.000005593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002070 0.000003762 0.000003256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001915 -0.000001389 -0.000001165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000017809 -0.000000160 -0.000007687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007492 -0.000008324 -0.000008766</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.22838688"
                        y3="-2.57979199"
                        z3="-0.11672273"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.24113841"
                        y3="1.66983895"
                        z3="-0.62437845"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.39844471"
                        y3="-0.46552477"
                        z3="0.17163629"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.3161559"
                        y3="1.19208366"
                        z3="-0.01703036"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.05613826"
                        y3="2.43170939"
                        z3="-1.47600166"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.96423254"
                        y3="0.33285439"
                        z3="0.17942809"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.60799378"
                        y3="-0.44228548"
                        z3="1.14347075"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.77230082"
                        y3="1.16088232"
                        z3="-0.55662967"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.67446104"
                        y3="-2.1256651"
                        z3="0.67730866"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.72478675"
                        y3="0.56752412"
                        z3="-0.20128428"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.19078142"
                        y3="1.54839696"
                        z3="-0.55281052"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.44643486"
                        y3="0.33391308"
                        z3="0.01456308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.24804065"
                        y3="-0.78683292"
                        z3="0.35833964"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.06984126"
                        y3="1.5170363"
                        z3="-0.44918127"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9232636"
                        y3="-0.10679845"
                        z3="1.00418196"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.65002634"
                        y3="-0.70925155"
                        z3="0.31580249"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.24001999"
                        y3="0.48392421"
                        z3="-0.13906584"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.46878795"
                        y3="1.59441837"
                        z3="-0.54383475"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.0024688"
                        y3="0.87887744"
                        z3="-0.04407852"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.98577043"
                        y3="-0.72402211"
                        z3="1.85392971"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.43875771"
                        y3="2.36769746"
                        z3="-0.71890606"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.27047334"
                        y3="-1.56068715"
                        z3="0.60800844"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.96843483"
                        y3="2.49821333"
                        z3="-0.90071088"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.72040661"
                        y3="-1.2601633"
                        z3="1.22868483"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.55140238"
                        y3="0.04782419"
                        z3="2.40315099"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.53132638"
                        y3="-1.42820737"
                        z3="2.56747709"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.13289999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H6N6O6/c1-5-9(15(20)21)11-12(10-5)7-3-2-6(13(16)17)4-8(7)14(18)19/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,15,17,16,18,13,14,20,8,9,7,11,10,12,3,4,1,2,5,6/E:(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1,18.1,19.1,20.1,21.1/rA:27O1O1O1O1O1O1NN2N2NNNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s7;s7;s1s2;s3s4;s5s6;s7;s10s13;s13;s8;s14;s11s17;s15s18;s9s12s16;s16;s15;s17;s19;s21;s21;s21;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278153</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H6N6O6)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.17818"
                        y3="-2.75566"
                        z3="1.67785"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.22839"
                        y3="-2.57979"
                        z3="-0.11672"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.24114"
                        y3="1.66984"
                        z3="-0.62438"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.39845"
                        y3="-0.46553"
                        z3="0.17164"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.31616"
                        y3="1.19208"
                        z3="-0.01703"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.05614"
                        y3="2.43171"
                        z3="-1.4760"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.96423"
                        y3="0.33285"
                        z3="0.17943"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.60799"
                        y3="-0.44229"
                        z3="1.14347"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.7723"
                        y3="1.16088"
                        z3="-0.55663"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.67446"
                        y3="-2.12567"
                        z3="0.67731"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.72479"
                        y3="0.56752"
                        z3="-0.20128"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.19078"
                        y3="1.5484"
                        z3="-0.55281"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.44644"
                        y3="0.33391"
                        z3="0.01456"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.24804"
                        y3="-0.78683"
                        z3="0.35834"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.06984"
                        y3="1.51704"
                        z3="-0.44918"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.92326"
                        y3="-0.1068"
                        z3="1.00418"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.65003"
                        y3="-0.70925"
                        z3="0.3158"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.24002"
                        y3="0.48392"
                        z3="-0.13907"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.46879"
                        y3="1.59442"
                        z3="-0.54384"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.00247"
                        y3="0.87888"
                        z3="-0.04408"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.98577"
                        y3="-0.72402"
                        z3="1.85393"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.43876"
                        y3="2.3677"
                        z3="-0.71891"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.27047"
                        y3="-1.56069"
                        z3="0.60801"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.96844"
                        y3="2.49821"
                        z3="-0.90071"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.72041"
                        y3="-1.26016"
                        z3="1.22869"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.5514"
                        y3="0.04782"
                        z3="2.40315"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.53133"
                        y3="-1.42821"
                        z3="2.56748"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <formula concise="C9H6N6O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.13289999999984</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/C9H6N6O6/c1-5-9(15(20)21)11-12(10-5)7-3-2-6(13(16)17)4-8(7)14(18)19/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,15,17,16,18,13,14,20,8,9,7,11,10,12,3,4,1,2,5,6/E:(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1,18.1,19.1,20.1,21.1/rA:27O1O1O1O1O1O1NN2N2NNNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s7;s7;s1s2;s3s4;s5s6;s7;s10s13;s13;s8;s14;s11s17;s15s18;s9s12s16;s16;s15;s17;s19;s21;s21;s21;/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-32446.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=000278153-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">000278153</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000118 0.000040 0.031888 0.010452</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.013218e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1609.0453993624</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.17818"
                                 y3="-2.755663"
                                 z3="1.677852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.228387"
                                 y3="-2.579792"
                                 z3="-0.116723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.241138"
                                 y3="1.669839"
                                 z3="-0.624378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.398445"
                                 y3="-0.465525"
                                 z3="0.171636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.316156"
                                 y3="1.192084"
                                 z3="-0.01703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.056138"
                                 y3="2.431709"
                                 z3="-1.476002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.964233"
                                 y3="0.332854"
                                 z3="0.179428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.607994"
                                 y3="-0.442285"
                                 z3="1.143471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.772301"
                                 y3="1.160882"
                                 z3="-0.55663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.674461"
                                 y3="-2.125665"
                                 z3="0.677309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.724787"
                                 y3="0.567524"
                                 z3="-0.201284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.190781"
                                 y3="1.548397"
                                 z3="-0.552811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.446435"
                                 y3="0.333913"
                                 z3="0.014563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.248041"
                                 y3="-0.786833"
                                 z3="0.35834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.069841"
                                 y3="1.517036"
                                 z3="-0.449181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.923264"
                                 y3="-0.106798"
                                 z3="1.004182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.650026"
                                 y3="-0.709252"
                                 z3="0.315802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.24002"
                                 y3="0.483924"
                                 z3="-0.139066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.468788"
                                 y3="1.594418"
                                 z3="-0.543835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.002469"
                                 y3="0.878877"
                                 z3="-0.044079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.98577"
                                 y3="-0.724022"
                                 z3="1.85393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.438758"
                                 y3="2.367697"
                                 z3="-0.718906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.270473"
                                 y3="-1.560687"
                                 z3="0.608008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.968435"
                                 y3="2.498213"
                                 z3="-0.900711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.720407"
                                 y3="-1.260163"
                                 z3="1.228685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.551402"
                                 y3="0.047824"
                                 z3="2.403151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.531326"
                                 y3="-1.428207"
                                 z3="2.567477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H6N6O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.13289999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6N6O6/c1-5-9(15(20)21)11-12(10-5)7-3-2-6(13(16)17)4-8(7)14(18)19/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,15,17,16,18,13,14,20,8,9,7,11,10,12,3,4,1,2,5,6/E:(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1,18.1,19.1,20.1,21.1/rA:27O1O1O1O1O1O1NN2N2NNNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s7;s7;s1s2;s3s4;s5s6;s7;s10s13;s13;s8;s14;s11s17;s15s18;s9s12s16;s16;s15;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.286889 0.000000 6.433736 6.944982 0.000000 5.032301 6.017850 2.284330 0.000000 7.786766 6.334223 10.585536 10.843705 0.000000 8.015841 6.450927 9.367233 10.024860 2.291924 0.000000 4.046498 3.018722 6.398458 6.412577 4.440282 4.087238 0.000000 3.660607 2.839074 7.382206 7.073556 4.215257 4.595094 1.394506 0.000000 5.388652 4.070606 7.032208 7.388854 3.584836 2.770588 1.371272 2.342538 0.000000 1.285191 1.285244 6.079044 5.032673 6.883099 6.912668 2.996251 2.874139 4.279093 0.000000 5.210868 5.869130 1.288691 1.288439 10.062036 9.066683 5.706572 6.552266 6.533797 4.942705 0.000000 7.233708 5.738700 9.432972 9.825170 1.296337 1.284776 3.524816 3.675728 2.449332 6.219526 8.976248 0.000000 3.584335 2.993710 5.018179 5.018583 5.826226 5.186106 1.420270 2.469331 2.435760 2.557489 4.290158 4.827075 0.000000 2.371136 2.370702 4.790177 4.167007 6.866272 6.469787 2.485933 2.981959 3.708535 1.491042 3.772960 5.988679 1.420150 0.000000 4.774093 4.310444 4.177770 4.801330 6.408846 5.307226 2.436164 3.680527 2.866385 3.833350 3.784396 5.261736 1.415441 2.447786 0.000000 4.928708 3.825505 8.512703 8.370941 2.907903 3.725417 2.170556 1.364510 2.316865 4.138393 7.771779 2.602018 3.539554 4.275435 4.549065 0.000000 2.865189 3.459951 3.641136 2.762968 8.196701 7.618978 3.763967 4.345922 4.880114 2.457594 2.490415 7.255902 2.456573 1.404774 2.835232 5.647865 0.000000 4.248211 4.627818 2.376215 2.378400 8.586299 7.669106 4.219005 5.099608 5.075036 3.749469 1.488420 7.518051 2.801825 2.414584 2.423462 6.296192 1.406651 0.000000 5.052204 4.988107 2.774545 3.652144 7.813114 6.644144 3.728309 4.859559 4.263209 4.306950 2.502276 6.659734 2.447569 2.823916 1.404279 5.862143 2.465506 1.411323 0.000000 5.801099 4.434321 8.301772 8.510541 2.334947 2.360489 2.121910 2.258385 1.362185 4.802862 7.735124 1.455730 3.492186 4.582943 4.141867 1.441069 5.882378 6.255692 5.540434 0.000000 5.552022 4.630905 9.849285 9.537317 2.990298 4.588250 3.612566 2.497588 3.776653 5.006675 9.042444 3.316371 4.913953 5.443667 5.990481 1.493973 6.811743 7.592312 7.265381 2.671817 0.000000 5.704385 5.028454 4.853740 5.780892 5.915550 4.558660 2.629824 3.943810 2.524187 4.711186 4.677457 4.704410 2.162016 3.430227 1.092997 4.516121 3.927842 3.425184 2.179365 3.809727 5.979520 0.000000 2.636328 3.715620 3.979773 2.432707 9.038729 8.600090 4.658531 5.033586 5.847469 2.657683 2.701715 8.166040 3.452083 2.179774 3.928461 6.374412 1.093289 2.177035 3.453133 6.762137 7.409817 5.021107 0.000000 6.120230 6.051483 2.434696 3.979776 8.433345 7.048405 4.617506 5.811102 4.937755 5.397473 2.702134 7.230322 3.447086 3.916183 2.184318 6.717650 3.445159 2.170535 1.092636 6.245619 8.144434 2.539558 4.340752 0.000000 6.101770 4.871323 10.547565 10.204899 2.814292 4.624554 4.212777 3.219208 4.211904 5.491604 9.726096 3.367824 5.541789 6.050117 6.637397 2.147178 7.447157 8.263231 7.935678 3.024356 1.103662 6.600868 8.020581 8.819184 0.000000 6.419790 5.651778 10.377413 10.209929 2.784144 4.579959 4.230126 3.238927 4.209822 5.917113 9.648878 3.334588 5.546672 6.205759 6.472461 2.152175 7.535964 8.207272 7.769154 3.013101 1.103327 6.326986 8.184838 8.571339 1.766002 0.000000 4.973230 4.409136 9.835749 9.295570 4.090381 5.614633 3.923529 2.588251 4.422397 4.663457 8.933778 4.362482 5.044306 5.304149 6.240627 2.135358 6.617858 7.538750 7.403911 3.524564 1.100702 6.400841 7.079657 8.348173 1.798476 1.801729 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H6N6O6</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="-1.392365"
                                 y3="3.182038"
                                 z3="-0.18439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.014277"
                                 y3="2.322571"
                                 z3="1.425595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.136353"
                                 y3="-2.049384"
                                 z3="-0.272383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.44695"
                                 y3="0.203896"
                                 z3="-0.061617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.359477"
                                 y3="-0.694191"
                                 z3="-0.038747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.17211"
                                 y3="-2.525495"
                                 z3="0.660825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.957922"
                                 y3="-0.110099"
                                 z3="-0.074279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.557834"
                                 y3="1.048783"
                                 z3="-0.565954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.813895"
                                 y3="-1.125261"
                                 z3="0.267982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.861078"
                                 y3="2.208829"
                                 z3="0.465468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.700919"
                                 y3="-0.843486"
                                 z3="-0.142254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.255145"
                                 y3="-1.319521"
                                 z3="0.225644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.451307"
                                 y3="-0.27179"
                                 z3="-0.002897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.332466"
                                 y3="0.833322"
                                 z3="0.135346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.98783"
                                 y3="-1.574655"
                                 z3="-0.137652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.892479"
                                 y3="0.76918"
                                 z3="-0.516628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.724358"
                                 y3="0.65747"
                                 z3="0.063921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.226595"
                                 y3="-0.648405"
                                 z3="-0.081395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.377807"
                                 y3="-1.773078"
                                 z3="-0.162043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.028109"
                                 y3="-0.570166"
                                 z3="-0.002395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.919916"
                                 y3="1.76248"
                                 z3="-0.952156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.296628"
                                 y3="-2.415905"
                                 z3="-0.233464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.40455"
                                 y3="1.509972"
                                 z3="0.140464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.811059"
                                 y3="-2.770961"
                                 z3="-0.263896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.596078"
                                 y3="2.01346"
                                 z3="-0.116762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.55681"
                                 y3="1.348184"
                                 z3="-1.752191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.425777"
                                 y3="2.678905"
                                 z3="-1.309278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H6N6O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.13289999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6N6O6/c1-5-9(15(20)21)11-12(10-5)7-3-2-6(13(16)17)4-8(7)14(18)19/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,15,17,16,18,13,14,20,8,9,7,11,10,12,3,4,1,2,5,6/E:(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1,18.1,19.1,20.1,21.1/rA:27O1O1O1O1O1O1NN2N2NNNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s7;s7;s1s2;s3s4;s5s6;s7;s10s13;s13;s8;s14;s11s17;s15s18;s9s12s16;s16;s15;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6345198 0.1584972 0.1314866</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= 9591 NPrTT= 51180 LenC2= 8011 LenP2D= 26297.</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= 222 RedAO= T EigKep= 3.73D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 211 211 211 211 211 MxSgAt= 27 MxSgA2= 27.</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">-1124.00484596985</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08357374219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.921272227665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.22313665383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.860437088360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.37551148243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.847625171397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.37559017123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078688798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.05473444544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.320855725791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.20831915073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.846415294714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.56368642797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.644632722759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.94611389164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-31.382427463671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.95612758074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">15.989986310901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.49192437753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.535796796794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.91640595293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.424481575393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.65168321975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.735277266821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.12676648471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.524916735037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.65367587484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.526909390130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.72962930197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075953427127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.75536298633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025733684360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.76833565539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012972669067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.76996694142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001631286027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77022095574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254014318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77027216112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051205381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77029255456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020393438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77029490932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002354765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77029850860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003599277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77030090483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002396230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77030233138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001426551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77030281136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000479984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77030330129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000489928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77030385759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000556295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77030411785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77030413502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77030413740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77030413776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77030413782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.77030413787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1124.77030414</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">35</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.120264988891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.849270243808e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.995189551417e+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=312082033.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169480 IEndB=      169480 NGot=   402653184 MDV=    96115824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96115824 LenY=    96066099</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=  24753 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652688 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=311920891.</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= 24753 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 1.31D-14 1.19D-09 XBig12= 1.03D+03 2.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 1.31D-14 1.19D-09 XBig12= 1.13D+03 9.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.31D-14 1.19D-09 XBig12= 2.18D+00 1.51D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.31D-14 1.19D-09 XBig12= 3.17D-03 4.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.31D-14 1.19D-09 XBig12= 1.04D-06 8.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 5 Test12= 1.31D-14 1.19D-09 XBig12= 1.07D-10 1.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.31D-14 1.19D-09 XBig12= 3.80D-14 2.44D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 440 with 84 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 189.61 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">305.246 7.755 183.053 5.306 -8.054 80.535</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">612.271 8.501 504.648 36.299 -48.447 174.337</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">PT2024.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T19:01:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.83827 -18.83816 -18.83371 -18.83362 -18.82897 -18.82784 -14.24919 -14.24546 -14.24501 -14.17927 -14.11171 -14.09761 -10.04357 -10.03420 -10.03195 -10.02239 -10.01192 -9.99207 -9.98671 -9.98522 -9.93381 -1.14906 -1.14423 -1.14110 -1.08760 -0.99463 -0.98975 -0.98451 -0.89732 -0.89324 -0.85328 -0.80160 -0.77927 -0.74312 -0.71849 -0.69681 -0.66580 -0.62868 -0.60475 -0.58370 -0.57211 -0.55318 -0.52770 -0.52066 -0.51264 -0.50979 -0.50600 -0.50312 -0.49164 -0.47799 -0.47404 -0.46428 -0.46031 -0.45756 -0.44036 -0.42363 -0.41469 -0.40003 -0.39574 -0.39083 -0.34178 -0.33510 -0.31889 -0.31483 -0.30877 -0.29957 -0.29748 -0.29395 -0.29145 -0.28632 -0.28283 -0.28141 -0.27119 -0.26947 -0.26380</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.18123 -0.16623 -0.16305 -0.11864 -0.10981 -0.07670 -0.03390 -0.00498 0.02002 0.02685 0.04263 0.05738 0.07658 0.08237 0.09031 0.09378 0.10243 0.10429 0.11287 0.12064 0.12439 0.13645 0.14752 0.15611 0.16100 0.17252 0.17374 0.19109 0.19642 0.20432 0.20859 0.21705 0.21866 0.23524 0.24449 0.25429 0.26210 0.26374 0.27137 0.27834 0.28538 0.28852 0.30278 0.31484 0.32304 0.33226 0.33270 0.33758 0.34191 0.34852 0.36009 0.36996 0.37927 0.39248 0.39797 0.41647 0.41967 0.42594 0.44869 0.46423 0.47687 0.48385 0.48822 0.50163 0.50360 0.50732 0.51131 0.52661 0.53166 0.53780 0.55527 0.56675 0.57502 0.57807 0.58271 0.60670 0.60776 0.61281 0.63095 0.64190 0.64887 0.64980 0.66567 0.66947 0.69838 0.70752 0.72768 0.73366 0.75539 0.76527 0.78895 0.79107 0.79863 0.82470 0.83807 0.85348 0.87031 0.87764 0.88283 0.89943 0.90544 0.92383 0.96954 0.98752 1.01726 1.03822 1.04765 1.05189 1.08578 1.10045 1.16956 1.23005 1.25946 1.27495 1.29496 1.32970 1.35330 1.39015 1.42583 1.46292 1.52014 1.55191 1.57878 1.68940 1.71061 1.72821 22.18183 22.28937 22.48027 22.51674 22.55726 22.58446 22.60656 22.64095 22.70242 31.28107 31.29443 31.30932 31.37894 31.42542 31.49624 41.41520 41.42508 41.42941 41.50299 41.52004 41.52800</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O N N N N N N C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.161365 -0.167629 -0.185328 -0.182834 -0.192283 -0.163288 -0.244071 -0.052311 0.013659 0.027598 0.025129 0.066607 0.402539 0.288952 -0.309587 0.216156 -0.471594 0.441502 -0.365297 0.022678 -0.717324 0.301013 0.329197 0.303327 0.263647 0.257779 0.253127</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O O N N N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.161365 -0.167629 -0.185328 -0.182834 -0.192283 -0.163288 -0.244071 -0.052311 0.013659 0.027598 0.025129 0.066607 0.402539 0.288952 -0.008575 0.216156 -0.142397 0.441502 -0.061970 0.022678 0.057231</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">3.19476259e-01 -1.29333893e-01 -6.88048114e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.05245805e+02 7.75500210e+00 1.83053129e+02 5.30620215e+00 -8.05371452e+00 8.05349894e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.1534 -2.7027 -0.0007 -0.0006 0.0005 0.4529 26.4266 37.5250 47.7289</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">26.4230 37.5192 47.7228 54.1471 57.0949 88.5786 124.8504 137.7394 139.2770 149.0106 172.5322 206.0173 235.4066 237.5974 275.2448 294.6997 324.8909 356.6287 374.6491 410.1576 456.6581 485.5260 502.6639 510.5206 564.1243 602.4816 620.1145 640.4957 644.1723 671.2686 683.6254 711.3131 714.1839 733.3100 737.1860 756.8264 774.2399 862.1248 869.1623 914.5884 944.1423 999.0720 1000.9197 1034.5143 1045.4002 1077.9398 1095.8072 1129.8483 1136.9334 1152.0511 1208.0251 1225.3864 1236.8542 1259.2810 1299.1264 1348.1450 1369.1806 1372.2088 1388.9029 1396.0534 1409.4162 1415.6148 1421.0219 1452.1265 1457.3269 1487.2914 1506.6295 1596.1343 1608.1948 3008.4179 3089.9508 3128.8063 3179.0196 3186.3876 3195.8326</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">8.5951 10.9105 10.4345 11.5704 10.7999 7.8845 7.2114 1.3756 3.1223 7.8381 8.9249 6.2535 9.7335 6.2225 5.2673 6.6563 9.4255 7.6869 5.5258 6.8867 7.7232 5.9693 6.3332 6.4784 5.7982 6.2681 9.1660 7.8695 9.3380 6.8742 8.7824 7.2627 8.5399 8.3967 5.0526 12.2114 9.8708 2.2663 2.6308 11.4683 1.4684 1.3485 1.8776 4.0139 1.5052 2.8581 2.7745 8.4906 8.1537 1.4366 11.1805 12.1237 10.9803 1.3962 8.6753 4.4196 9.2386 7.7917 7.8336 6.1773 1.8749 2.8443 5.7958 1.0559 1.3695 3.1963 5.0098 9.3840 7.2291 1.0371 1.0967 1.1012 1.0901 1.0929 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0035 0.0090 0.0140 0.0200 0.0207 0.0364 0.0662 0.0154 0.0357 0.1025 0.1565 0.1564 0.3178 0.2070 0.2351 0.3406 0.5862 0.5760 0.4570 0.6826 0.9489 0.8291 0.9428 0.9948 1.0872 1.3405 2.0767 1.9021 2.2830 1.8250 2.4182 2.1651 2.5664 2.6603 1.6178 4.1211 3.4862 0.9925 1.1710 5.6520 0.7712 0.7931 1.1083 2.5310 0.9692 1.9567 1.9630 6.3860 6.2098 1.1234 9.6131 10.7258 9.8970 1.3045 8.6265 4.7327 10.2042 8.6442 8.9034 7.0934 2.1943 3.3583 6.8954 1.3119 1.7136 4.1658 6.7002 14.0856 11.0158 5.5304 6.1693 6.3512 6.4908 6.5379 6.6027</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">3.0200 1.1179 0.2524 0.6880 0.7338 3.0713 3.2662 0.2162 2.2844 4.1883 0.2876 3.8670 1.2068 3.8249 0.3976 1.9237 0.9471 0.2992 0.7225 4.3594 2.3722 3.7994 7.1588 3.2493 4.2407 5.1418 5.1200 5.3101 1.0309 11.6046 28.8363 8.8452 16.3214 1.2794 4.8244 34.9973 34.7247 46.6542 40.7892 32.7435 26.1337 1.1228 0.3507 7.2105 4.4176 2.8050 52.9163 32.3206 41.0489 49.5617 386.5469 135.0778 162.1160 21.1356 76.4604 63.5396 92.4188 109.0719 33.7032 89.2294 15.7377 29.3892 76.6983 18.2207 24.5536 27.1380 112.5182 6.5165 92.3700 0.9445 3.5799 7.0056 1.1783 18.5341 5.5820</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.49" size="3">0.000023763 -0.000029018 -0.000003701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000002902 0.000013946 0.000010126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000035800 -0.000004582 0.000005974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000002012 0.000005828 -0.000043922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000000744 -0.000027466 -0.000010570</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.228387"
                        y3="-2.579792"
                        z3="-0.116723"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.241138"
                        y3="1.669839"
                        z3="-0.624378"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.398445"
                        y3="-0.465525"
                        z3="0.171636"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.316156"
                        y3="1.192084"
                        z3="-0.01703"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.056138"
                        y3="2.431709"
                        z3="-1.476002"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.964233"
                        y3="0.332854"
                        z3="0.179428"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.607994"
                        y3="-0.442285"
                        z3="1.143471"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.772301"
                        y3="1.160882"
                        z3="-0.55663"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.674461"
                        y3="-2.125665"
                        z3="0.677309"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.724787"
                        y3="0.567524"
                        z3="-0.201284"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.190781"
                        y3="1.548397"
                        z3="-0.552811"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.446435"
                        y3="0.333913"
                        z3="0.014563"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.248041"
                        y3="-0.786833"
                        z3="0.35834"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.069841"
                        y3="1.517036"
                        z3="-0.449181"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.923264"
                        y3="-0.106798"
                        z3="1.004182"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.650026"
                        y3="-0.709252"
                        z3="0.315802"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.24002"
                        y3="0.483924"
                        z3="-0.139066"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.468788"
                        y3="1.594418"
                        z3="-0.543835"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.002469"
                        y3="0.878877"
                        z3="-0.044079"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.98577"
                        y3="-0.724022"
                        z3="1.85393"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.438758"
                        y3="2.367697"
                        z3="-0.718906"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.270473"
                        y3="-1.560687"
                        z3="0.608008"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.968435"
                        y3="2.498213"
                        z3="-0.900711"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.720407"
                        y3="-1.260163"
                        z3="1.228685"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.551402"
                        y3="0.047824"
                        z3="2.403151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.531326"
                        y3="-1.428207"
                        z3="2.567477"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.13289999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H6N6O6/c1-5-9(15(20)21)11-12(10-5)7-3-2-6(13(16)17)4-8(7)14(18)19/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,15,17,16,18,13,14,20,8,9,7,11,10,12,3,4,1,2,5,6/E:(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1,18.1,19.1,20.1,21.1/rA:27O1O1O1O1O1O1NN2N2NNNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s7;s7;s1s2;s3s4;s5s6;s7;s10s13;s13;s8;s14;s11s17;s15s18;s9s12s16;s16;s15;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
