<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254409</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-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="-2.30743"
                        y3="0.90773"
                        z3="-0.87814"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3222"
                        y3="0.93999"
                        z3="1.40482"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.76476"
                        y3="-1.76484"
                        z3="0.18647"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.0323"
                        y3="-3.02332"
                        z3="-0.07773"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.48774"
                        y3="1.66119"
                        z3="0.1602"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.51697"
                        y3="0.28015"
                        z3="-0.10273"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.56324"
                        y3="-1.91903"
                        z3="0.05248"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.38701"
                        y3="-2.03659"
                        z3="-0.22201"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.64172"
                        y3="2.63123"
                        z3="0.0151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.28746"
                        y3="-0.7605"
                        z3="0.04428"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.24911"
                        y3="0.55531"
                        z3="0.16866"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.72301"
                        y3="-0.85651"
                        z3="-0.09408"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.88767"
                        y3="1.49273"
                        z3="0.02263"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.74224"
                        y3="0.80184"
                        z3="0.36219"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.75702"
                        y3="1.06135"
                        z3="-0.90972"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.39477"
                        y3="-2.05297"
                        z3="-0.31502"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.88105"
                        y3="-2.92914"
                        z3="-0.22843"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.64652"
                        y3="2.58325"
                        z3="-0.07351"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.20355"
                        y3="3.53723"
                        z3="0.1137"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.94217"
                        y3="1.29046"
                        z3="-1.96471"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.0652"
                        y3="1.87752"
                        z3="-0.2487"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.21438"
                        y3="0.11224"
                        z3="-0.60856"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
               </bondArray>
               <formula concise="C6H7N5O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.0952999999999</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/C6H7N5O4/c1-15-5(12)2-3(11(13)14)4(7)10-6(8)9-2/h7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,12,14,13,8,9,5,6,7,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1,14.1/rA:22OO1O1O1N2N2NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;;s7;s5s10;s6s8s10;s5s6s9;s1s2s11;s1;s8;s8;s9;s9;s15;s15;s15;/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-5846.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=000254409.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">000254409</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">14 15 14 7 7 11 13 12 13 10 12 16 17 13 18 19 11 12 14 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3671 1.458 1.201 1.2188 1.2322 1.3289 1.4167 1.3865 1.3719 1.4373 1.3601 1.0122 1.026 1.3656 1.0098 1.0112 1.4264 1.4454 1.5257 1.0953 1.0946 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">14 11 12 3 3 4 12 12 16 13 13 18 7 7 11 5 5 10 6 6 8 5 5 6 1 1 2 1 1 1 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">15 13 13 4 10 10 16 17 17 18 19 19 11 12 12 10 14 14 8 10 10 6 9 9 2 11 11 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">116.0291 116.7166 117.4741 123.3524 118.8257 117.8219 120.5804 120.9731 118.4464 120.6829 120.4751 118.8344 121.3575 122.333 116.3091 123.9521 114.1418 121.8875 115.5403 120.9894 123.4703 124.5584 116.5533 118.8882 125.3827 107.5795 126.9623 102.1781 110.2068 108.5272 112.217 112.0449 111.2454</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">15 15 14 14 14 13 13 11 11 13 13 12 12 3 3 4 4 16 16 17 17 18 18 19 19 7 7 12 12 7 7 11 11 5 5 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">14 14 15 15 15 11 11 13 13 12 12 13 13 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">2 11 20 21 22 10 14 6 9 8 10 5 9 11 12 11 12 6 10 6 10 5 6 5 6 5 14 5 14 6 8 6 8 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">-6.7739 176.2091 170.9146 51.4675 -70.5772 -0.2248 178.2308 0.1341 -179.9647 179.9427 -0.0965 0.0242 -179.8749 -0.9669 179.2688 179.0249 -0.7394 0.0411 -179.9186 -179.8444 0.1959 179.594 -0.4989 0.6106 -179.4823 -179.6214 2.0384 0.1564 -178.1838 179.7909 -0.2515 0.0154 179.973 92.3368 -84.6194 -89.172 93.8718</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">102</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5460 NPrTT= 28777 LenC2= 4996 LenP2D= 17089.</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= 164 RedAO= T EigKep= 1.54D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 13 out of a maximum of 102</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="60">0.00115 0.00680 0.01337 0.01532 0.01611 0.01822 0.01923 0.02077 0.02144 0.02146 0.02163 0.02219 0.02315 0.04213 0.04553 0.05173 0.09772 0.10210 0.10594 0.13829 0.15585 0.15918 0.16004 0.16013 0.16054 0.16511 0.20643 0.23554 0.24935 0.24995 0.24998 0.25005 0.25133 0.25201 0.25437 0.28019 0.28484 0.30728 0.33819 0.34197 0.34225 0.34761 0.37656 0.38874 0.41959 0.43105 0.45373 0.45626 0.45787 0.46160 0.46711 0.49409 0.50483 0.52618 0.53239 0.58342 0.65752 0.86733 0.94619 1.03518</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.88775502D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00151684 0.00000187 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000166 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="92">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="92">2.61176 2.80649 2.35703 2.44722 2.48235 2.54738 2.62747 2.58854 2.57156 2.72217 2.56800 1.92605 1.94099 2.58049 1.92225 1.92312 2.69786 2.74624 2.87196 2.07563 2.08369 2.08369 2.01404 2.02265 2.04992 2.12620 2.07858 2.07840 2.05924 2.05974 2.16420 2.08880 2.07249 2.12183 2.10149 2.13829 2.04340 2.14274 1.99616 2.14362 2.03956 2.09767 2.14596 2.20989 2.01483 2.05846 2.19248 1.92041 2.16568 1.82718 1.92350 1.90855 1.94431 1.94259 1.91587 -0.13205 3.10955 3.11403 1.02140 -1.08612 -0.00446 3.09896 0.01219 -3.13385 3.13729 -0.00568 -0.00703 3.13911 -0.03899 3.10025 3.10564 -0.03830 0.00634 -3.13384 -3.13277 0.01023 3.13975 -0.00589 0.00977 -3.13587 3.13254 0.03232 -0.00683 -3.10705 -3.12720 0.01294 0.01212 -3.13093 1.64286 -1.40059 -1.53692 1.70282</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="92">0.00008 0.00000 -0.00011 0.00009 -0.00023 0.00012 0.00002 0.00006 0.00000 -0.00008 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00012 -0.00005 -0.00012 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00003 0.00005 -0.00006 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00002 -0.00011 0.00012 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00001 -0.00006 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="92">0.00000 -0.00009 -0.00017 -0.00012 -0.00024 0.00004 0.00004 0.00013 0.00004 -0.00027 -0.00001 -0.00004 -0.00003 -0.00001 -0.00007 -0.00004 -0.00020 -0.00012 -0.00038 -0.00002 -0.00009 -0.00007 0.00001 0.00000 -0.00002 0.00000 -0.00011 0.00010 -0.00009 0.00003 0.00007 -0.00007 -0.00003 0.00009 0.00000 -0.00012 0.00012 -0.00001 -0.00028 0.00029 -0.00006 -0.00005 0.00011 -0.00003 -0.00005 0.00008 -0.00020 0.00009 0.00008 -0.00017 -0.00004 0.00006 0.00006 0.00008 0.00000 0.00035 0.00064 0.00096 0.00101 0.00099 0.00012 0.00006 0.00006 0.00010 0.00006 0.00017 -0.00021 -0.00025 0.00028 0.00011 -0.00020 -0.00037 -0.00005 -0.00017 -0.00012 -0.00024 -0.00009 -0.00005 -0.00001 0.00003 -0.00031 -0.00022 -0.00015 -0.00006 0.00015 0.00027 -0.00001 0.00011 -0.00039 -0.00009 -0.00047 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="92">0.00024 0.00002 0.00003 0.00015 -0.00016 0.00020 0.00005 0.00005 -0.00006 0.00025 0.00001 0.00003 -0.00004 0.00004 0.00003 0.00001 -0.00008 -0.00007 -0.00004 0.00002 0.00004 0.00002 0.00005 -0.00001 -0.00007 0.00016 -0.00010 -0.00006 -0.00016 0.00010 0.00006 0.00002 -0.00011 0.00008 -0.00001 -0.00008 0.00009 -0.00010 -0.00028 0.00037 -0.00021 0.00004 0.00017 0.00005 0.00001 -0.00006 -0.00009 0.00000 0.00012 0.00012 -0.00008 0.00022 -0.00008 -0.00004 -0.00012 0.00071 0.00031 0.00145 0.00151 0.00158 0.00027 -0.00029 -0.00015 0.00036 0.00034 -0.00023 0.00013 -0.00038 0.00013 0.00014 0.00048 0.00049 -0.00028 0.00030 -0.00057 0.00002 -0.00033 0.00013 -0.00026 0.00021 -0.00036 0.00027 -0.00037 0.00026 0.00033 -0.00028 0.00034 -0.00026 0.00051 0.00013 -0.00006 -0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="92">0.00024 -0.00007 -0.00015 0.00002 -0.00041 0.00024 0.00009 0.00018 -0.00002 -0.00002 -0.00001 -0.00001 -0.00007 0.00003 -0.00004 -0.00003 -0.00029 -0.00019 -0.00042 0.00000 -0.00005 -0.00006 0.00006 -0.00001 -0.00009 0.00017 -0.00021 0.00005 -0.00026 0.00013 0.00013 -0.00005 -0.00013 0.00018 -0.00001 -0.00020 0.00021 -0.00012 -0.00056 0.00066 -0.00027 -0.00001 0.00028 0.00002 -0.00004 0.00003 -0.00029 0.00009 0.00021 -0.00005 -0.00012 0.00028 -0.00002 0.00004 -0.00012 0.00106 0.00095 0.00241 0.00252 0.00257 0.00039 -0.00023 -0.00009 0.00046 0.00040 -0.00006 -0.00007 -0.00063 0.00041 0.00025 0.00028 0.00012 -0.00033 0.00014 -0.00069 -0.00022 -0.00042 0.00008 -0.00026 0.00024 -0.00066 0.00005 -0.00052 0.00019 0.00048 0.00000 0.00033 -0.00015 0.00012 0.00004 -0.00053 -0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="92">2.61200 2.80641 2.35688 2.44724 2.48194 2.54761 2.62756 2.58872 2.57155 2.72215 2.56799 1.92604 1.94092 2.58052 1.92220 1.92309 2.69758 2.74605 2.87155 2.07563 2.08363 2.08363 2.01411 2.02264 2.04984 2.12637 2.07837 2.07845 2.05898 2.05987 2.16433 2.08876 2.07236 2.12200 2.10148 2.13809 2.04361 2.14262 1.99561 2.14427 2.03929 2.09765 2.14624 2.20991 2.01479 2.05848 2.19219 1.92050 2.16589 1.82713 1.92338 1.90883 1.94430 1.94263 1.91576 -0.13098 3.11050 3.11644 1.02392 -1.08356 -0.00406 3.09873 0.01210 -3.13339 3.13769 -0.00573 -0.00710 3.13848 -0.03858 3.10051 3.10592 -0.03817 0.00601 -3.13370 -3.13346 0.01002 3.13933 -0.00580 0.00951 -3.13563 3.13188 0.03237 -0.00735 -3.10686 -3.12672 0.01294 0.01245 -3.13108 1.64298 -1.40054 -1.53745 1.70221</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">0.000230 0.000046 0.006453 0.001517</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">-2.841735e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">14 15 14 7 7 11 13 12 13 10 12 16 17 13 18 19 11 12 14 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3821 1.4851 1.2473 1.295 1.3136 1.348 1.3904 1.3698 1.3608 1.4405 1.3589 1.0192 1.0271 1.3655 1.0172 1.0177 1.4276 1.4532 1.5198 1.0984 1.1026 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">14 11 12 3 3 4 12 12 16 13 13 18 7 7 11 5 5 10 6 6 8 5 5 6 1 1 2 1 1 1 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">15 13 13 4 10 10 16 17 17 18 19 19 11 12 12 10 14 14 8 10 10 6 9 9 2 11 11 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">115.3962 115.8893 117.452 121.8225 119.0937 119.0836 117.9858 118.0145 123.9995 119.6796 118.7452 121.5717 120.4065 122.5149 117.0784 122.77 114.3718 122.8202 116.8581 120.1875 122.9544 126.6173 115.4414 117.9408 125.6201 110.0312 124.0843 104.6899 110.2087 109.3521 111.401 111.3023 109.7714</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">15 15 14 14 14 13 13 11 11 13 13 12 12 3 3 4 4 16 16 17 17 18 18 19 19 7 7 12 12 7 7 11 11 5 5 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">14 14 15 15 15 11 11 13 13 12 12 13 13 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">2 11 20 21 22 10 14 6 9 8 10 5 9 11 12 11 12 6 10 6 10 5 6 5 6 5 14 5 14 6 8 6 8 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-7.5656 178.164 178.4207 58.5219 -62.2303 -0.2555 177.5576 0.6986 -179.5563 179.7534 -0.3252 -0.4027 179.8579 -2.2341 177.6314 177.9402 -2.1944 0.3635 -179.5556 -179.4947 0.5863 179.8943 -0.3373 0.5597 -179.6719 179.4813 1.8518 -0.3913 -178.0208 -179.1752 0.7412 0.6945 -179.3891 94.129 -80.2477 -88.0592</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.307434"
                                 y3="0.90773"
                                 z3="-0.878138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.322204"
                                 y3="0.939994"
                                 z3="1.404821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.764757"
                                 y3="-1.764843"
                                 z3="0.186471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.032299"
                                 y3="-3.023318"
                                 z3="-0.07773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.487741"
                                 y3="1.661185"
                                 z3="0.160201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.516974"
                                 y3="0.280145"
                                 z3="-0.102729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.563241"
                                 y3="-1.919025"
                                 z3="0.052479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.387005"
                                 y3="-2.036594"
                                 z3="-0.222011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.641716"
                                 y3="2.631232"
                                 z3="0.015095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.287459"
                                 y3="-0.760504"
                                 z3="0.044281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.249114"
                                 y3="0.55531"
                                 z3="0.168662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.723011"
                                 y3="-0.856506"
                                 z3="-0.094076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.887672"
                                 y3="1.492726"
                                 z3="0.022631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.742238"
                                 y3="0.801837"
                                 z3="0.362193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.75702"
                                 y3="1.061353"
                                 z3="-0.909721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.39477"
                                 y3="-2.052969"
                                 z3="-0.315021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.881046"
                                 y3="-2.929143"
                                 z3="-0.228429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.646515"
                                 y3="2.583246"
                                 z3="-0.073508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.203547"
                                 y3="3.537228"
                                 z3="0.113698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.942165"
                                 y3="1.290456"
                                 z3="-1.964708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.065203"
                                 y3="1.877518"
                                 z3="-0.248698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.21438"
                                 y3="0.112242"
                                 z3="-0.608562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                        </bondArray>
                        <formula concise="C6H7N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.0952999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7N5O4/c1-15-5(12)2-3(11(13)14)4(7)10-6(8)9-2/h7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,12,14,13,8,9,5,6,7,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1,14.1/rA:22OO1O1O1N2N2NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;;s7;s5s10;s6s8s10;s5s6s9;s1s2s11;s1;s8;s8;s9;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7946635 0.5460931 0.3516290</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.11917 -0.07383 -0.04448 -0.03659 0.04728 0.05434 0.06441 0.07085 0.08747 0.10020 0.10476 0.11211 0.15098 0.15587 0.16019 0.17789 0.18007 0.18438 0.20500 0.21702 0.22742 0.23439 0.23802 0.24337 0.24788 0.27058 0.27629 0.28714 0.30088 0.31082 0.33078 0.33289 0.34275 0.34575 0.36124 0.36466 0.39055 0.39157 0.39969 0.40312 0.41380 0.43719 0.45627 0.47627 0.49701 0.51883 0.51918 0.52569 0.53761 0.54697 0.56540 0.57278 0.60627 0.62050 0.63418 0.64543 0.65565 0.68439 0.69811 0.71532 0.72680 0.73811 0.75527 0.76809 0.79097 0.81026 0.81393 0.83701 0.84506 0.85860 0.88901 0.91490 0.92857 0.94669 0.98180 1.00921 1.02659 1.04503 1.06570 1.08487 1.10365 1.12496 1.14455 1.17503 1.24608 1.29394 1.33589 1.38086 1.44585 1.49286 1.61888 1.68083 1.74572 1.83285 22.30737 22.41493 22.51327 22.52657 22.57746 22.67512 31.33592 31.42297 31.45013 31.52022 31.53052 41.47828 41.52355 41.53632 41.60264</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.13237 0.85930 0.95277 0.87359 1.03770 1.25780 1.14135 0.21330 0.46495 0.30718 1.13247 0.85918 0.97725 0.83906 1.23702 1.02933 1.14011 0.34787 0.35463 0.25585 1.13258 0.85894 0.97946 0.92144 0.93081 1.35790 1.06794 0.16110 0.41584 0.35440 1.13255 0.85901 0.97231 0.92094 1.27859 1.00694 1.08103 0.38410 0.23049 0.38462 1.15973 0.83032 0.88522 0.75512 0.92628 1.10995 0.90037 -0.03548 0.23499 0.29965 1.15967 0.83044 0.87867 0.73383 1.11555 0.89291 0.94016 0.31004 -0.07870 0.32329 1.15945 0.83056 0.89729 0.55562 0.99114 1.00579 1.00066 0.06447 0.13415 0.28613 1.15908 0.83126 0.82515 0.74777 1.00387 0.99263 1.15498 0.21562 0.18753 0.49822 1.15905 0.83135 0.82579 0.72083 1.00037 0.97897 1.18161 0.17912 0.17954 0.50869 1.17413 0.81408 0.74616 0.35682 0.86344 0.84082 0.94393 -0.02961 -0.01417 0.25037 1.17438 0.81382 0.77442 0.38697 0.92396 0.90134 0.74714 -0.07400 0.06969 0.19844 1.17445 0.81408 0.77968 0.24139 0.90761 0.86262 0.76389 0.13759 -0.05837 0.17496 1.17448 0.81430 0.78623 0.25062 0.86961 0.87070 0.76951 0.21371 0.08473 0.18248 1.17450 0.81376 0.80395 0.22433 0.90362 0.74968 0.83262 0.08558 0.17774 0.06127 1.17434 0.81431 0.75422 0.66790 0.67605 0.98481 0.98698 0.05078 0.19606 0.19421 0.49052 0.17718 0.46917 0.15211 0.49057 0.16956 0.48829 0.16525 0.51496 0.25282 0.51235 0.24286 0.51223 0.23625</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.5441 2.3644 -2.0011</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4994</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.7093 -78.4013 -90.2958</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3826 6.3417 -1.2624</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7595 0.0675 -11.8270 -1.3826 6.3417 -1.2624</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.8733 50.1879 -3.8466 68.7883 26.0721 -26.7462 6.0652 -8.6096 -2.0633 9.4391</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1811.3816 -1293.3965 -227.2744 9.9939 45.7010 69.6783 1.7678 3.6305 -18.0572 -409.9261 -425.0583 -281.5819 -15.8271 -6.4114 11.0024</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="-2.336835"
                                 y3="0.878325"
                                 z3="-0.936472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.279054"
                                 y3="1.004582"
                                 z3="1.399031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.80584"
                                 y3="-1.763389"
                                 z3="0.179491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.009502"
                                 y3="-3.110057"
                                 z3="-0.116476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.517293"
                                 y3="1.666361"
                                 z3="0.138694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.53618"
                                 y3="0.281263"
                                 z3="-0.079802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.529441"
                                 y3="-1.920795"
                                 z3="0.027549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.42584"
                                 y3="-2.036856"
                                 z3="-0.218038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.645752"
                                 y3="2.610895"
                                 z3="0.056952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.323467"
                                 y3="-0.759952"
                                 z3="0.020048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.236336"
                                 y3="0.548725"
                                 z3="0.130338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.769154"
                                 y3="-0.853545"
                                 z3="-0.094666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.89055"
                                 y3="1.473352"
                                 z3="0.038084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.726213"
                                 y3="0.795667"
                                 z3="0.300645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.808393"
                                 y3="1.076679"
                                 z3="-0.908452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.442539"
                                 y3="-2.014778"
                                 z3="-0.286207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.86736"
                                 y3="-2.898624"
                                 z3="-0.239139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.658495"
                                 y3="2.544294"
                                 z3="-0.01109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.175869"
                                 y3="3.508811"
                                 z3="0.149757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.100289"
                                 y3="1.14587"
                                 z3="-1.965068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.057835"
                                 y3="2.000618"
                                 z3="-0.360791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.284364"
                                 y3="0.211854"
                                 z3="-0.417187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H7N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.0952999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7N5O4/c1-15-5(12)2-3(11(13)14)4(7)10-6(8)9-2/h7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,12,14,13,8,9,5,6,7,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1,14.1/rA:22OO1O1O1N2N2NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;;s7;s5s10;s6s8s10;s5s6s9;s1s2s11;s1;s8;s8;s9;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.339626 0.000000 2.916502 3.061515 0.000000 4.699455 4.946160 2.279600 0.000000 3.150085 3.137827 4.142680 4.810107 0.000000 4.983637 5.088872 4.806347 4.229243 2.458077 0.000000 3.468585 3.674226 1.295012 1.313600 3.738408 3.776058 0.000000 5.630053 5.831062 4.259099 2.645896 4.181343 2.324857 2.967738 0.000000 5.367948 5.351180 6.242278 6.301522 2.330056 2.336213 5.533437 4.661069 0.000000 3.267428 3.433408 2.359291 2.374912 2.436932 2.447488 1.440509 2.471263 4.093528 0.000000 2.378827 2.447465 2.794929 3.675328 1.348013 2.793303 2.488976 3.727435 3.544624 1.427647 0.000000 4.535103 4.698059 3.699130 2.861590 2.823392 1.369795 2.537223 1.358926 3.576836 1.453248 2.457434 0.000000 4.378881 4.411068 4.915261 4.956800 1.390399 1.360813 4.168537 3.560013 1.365536 2.728318 2.321011 2.333841 0.000000 1.382081 1.247289 2.563160 4.294342 2.411982 4.310145 2.980941 5.052897 4.740097 2.588412 1.519776 3.885070 3.689061 0.000000 1.485130 2.769214 3.641404 5.721215 4.489521 6.447709 4.540096 7.002601 6.703865 4.616014 3.757314 5.957940 5.790615 2.424119 0.000000 6.495695 6.685297 5.274993 3.607519 4.721058 2.477074 3.985462 1.019221 4.706323 3.375943 4.503241 2.045817 3.831565 5.912614 7.906979 0.000000 5.694460 5.925484 3.867351 1.873869 4.775408 3.253366 2.602293 1.027126 5.572105 2.650415 4.055399 2.052526 4.380818 5.181980 6.961694 1.806817 0.000000 6.290927 6.293937 6.960704 6.730374 3.265018 2.526978 6.121872 4.748599 1.017209 4.694828 4.378585 3.888689 2.067598 5.670093 7.662477 4.572468 5.734590 0.000000 5.335152 5.261007 6.606889 6.969465 2.479036 3.255701 6.067476 5.563469 1.017672 4.655164 3.818537 4.388088 2.058391 4.755015 6.545720 5.683710 6.426635 1.776048 0.000000 2.058971 3.828057 4.281054 6.198434 5.100862 6.953020 5.111351 7.468080 7.193325 5.209843 4.435926 6.476606 6.325347 3.300354 1.098376 8.348804 7.412799 8.122336 7.031794 0.000000 2.133726 2.693162 4.419404 6.536200 4.614435 6.820276 5.289409 7.639346 6.744258 5.192455 4.117409 6.493910 5.985014 2.706633 1.102641 8.507913 7.689297 7.743359 6.433845 1.818269 0.000000 2.122901 2.819279 3.225010 5.437168 5.047823 6.829236 4.341132 7.079774 7.348926 4.729449 4.098756 6.155013 6.318878 2.720341 1.102639 8.042393 6.895686 8.288196 7.275023 1.817198 1.803933 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7861869 0.5371848 0.3463341</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= 160 160 161 161 161 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5460 NPrTT= 28777 LenC2= 4982 LenP2D= 17032.</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= 164 RedAO= T EigKep= 1.54D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22.</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">-806.074356773824</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.123059991023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048703217199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.040347419435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.082712571588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.684724574186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.355622845249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.684695796278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028777908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.825350317480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.859345478798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.383570024004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.558219706523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.143813097334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.239756926670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.248845971533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.105032874200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.180483734125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.068362237408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.373228521613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192744787488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.451022828655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077794307042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.455736766438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004713937783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.456777706158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001040939720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.456874965693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097259535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.456909064864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034099171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.456912383010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003318146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.456913465823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001082813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.456913582375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.456913616241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.456913620766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.456913621552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.456913621622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.456913621644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-806.456913622</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.038341073234e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.934366009014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.301713562493e+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=93884445.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101250 IEndB=      101250 NGot=   402653184 MDV=   311014720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014720 LenY=   310987383</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=  13530 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">1.78777923e+00 9.30233509e-01 -7.87280316e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008537282 -0.000184536 -0.012212929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029856077 0.008855518 0.062701901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.100312458 0.014535078 0.011222061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040264821 -0.087985442 -0.010134630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026917731 0.018295723 -0.000966876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006991884 0.004791381 0.000932657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046989555 0.057490755 -0.000949037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001055948 -0.011824817 -0.000585194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003306717 -0.003053123 0.000211800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014030735 0.016439092 -0.000182876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008583160 -0.012055031 0.003194288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008083092 0.005633054 -0.000484668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014997682 -0.014800862 0.000525392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036879820 -0.011709615 -0.048824072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002220561 0.001219854 -0.007858456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006644331 0.007733154 -0.000112921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004690946 0.006433215 0.000724176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006677814 -0.004263558 -0.000912495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006712049 0.003129933 0.000778251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007210230 0.000710495 -0.001155860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004193401 0.003036633 0.002647130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004894067 -0.002426901 0.001442359</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.100312458</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023801850</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477397358444</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477423281280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025922836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477422849305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000431974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477423295751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000446446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477423335628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477423343131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477423344305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477423344369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477423344380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-806.477423344</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.031346001251e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.915689750611e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.292865335161e+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=93884445.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101250 IEndB=      101250 NGot=   402653184 MDV=   311014720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014720 LenY=   310987383</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="164">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-18.813288 -18.799567 -18.799103 -18.768311 -14.214610 -14.049243 -14.044249 -14.027246 -14.024046 -10.042708 -10.038727 -10.031886 -9.997741 -9.985696 -9.950535 -1.106741 -1.016815 -0.958203 -0.949677 -0.939695 -0.896836 -0.862004 -0.825948 -0.778333 -0.691506 -0.659592 -0.630450 -0.599177 -0.556735 -0.551742 -0.518989 -0.497098 -0.490464 -0.473151 -0.470995 -0.456069 -0.451744 -0.430221 -0.424775 -0.414119 -0.410565 -0.376716 -0.357990 -0.350891 -0.320088 -0.311179 -0.295854 -0.270650 -0.259649 -0.257687 -0.249446 -0.245206 -0.238107 -0.233125 -0.223854 -0.136455 -0.081037 -0.050467 -0.048424 0.037049 0.045207 0.059911 0.063684 0.069799 0.090031 0.097805 0.111090 0.133168 0.139726 0.154339 0.165069 0.172314 0.180525 0.200692 0.206052 0.212737 0.230016 0.232857 0.239184 0.239887 0.255662 0.270209 0.274097 0.286852 0.307871 0.319440 0.326400 0.329810 0.344806 0.359338 0.359949 0.382162 0.390159 0.398909 0.401984 0.410272 0.433453 0.453555 0.470890 0.488168 0.503672 0.512749 0.520138 0.521879 0.537603 0.554051 0.573528 0.606750 0.615529 0.631405 0.641894 0.656877 0.680958 0.697467 0.711050 0.724745 0.740952 0.751904 0.763224 0.780852 0.805857 0.818237 0.829469 0.844425 0.861377 0.879454 0.908046 0.928905 0.948935 0.987529 1.007445 1.024719 1.043400 1.057866 1.086322 1.094364 1.119319 1.142681 1.187895 1.247642 1.291125 1.353586 1.375666 1.439855 1.491585 1.588753 1.673220 1.706619 1.790769 22.295779 22.416005 22.504801 22.516841 22.569909 22.662710 31.343547 31.422087 31.448335 31.513732 31.526611 41.454925 41.510077 41.526779 41.561619</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">29.115820 29.116535 29.117147 29.116806 22.047103 22.045500 22.044655 22.045120 22.045394 15.955525 15.957571 15.956980 15.953433 15.953245 15.958438 2.464212 2.491083 1.882444 2.736358 2.823157 1.978077 1.972154 2.092961 2.029753 1.840348 1.939725 1.730076 1.980746 1.663814 1.493011 1.695106 2.012329 1.912926 1.653125 1.889156 1.965166 1.761338 1.949977 1.453922 1.645281 2.048801 1.603186 1.391092 1.618586 1.513747 2.151291 2.045790 2.351694 2.365074 2.399636 2.277766 1.867923 2.484558 1.791618 2.171022 2.510302 1.983643 2.294004 2.238672 2.226167 1.785622 2.041980 2.003881 2.596758 1.385253 1.389062 1.965093 2.523147 2.420337 2.222037 2.091491 1.163994 1.525835 2.141247 1.503085 1.779624 1.208940 1.561226 1.376015 1.592762 1.911156 2.492065 1.704477 2.142472 1.625633 2.198513 1.942555 2.485602 1.844442 2.540442 2.301190 1.858729 1.701399 1.963521 2.191630 1.872327 2.229283 2.350026 2.746832 2.679347 2.764949 3.203141 2.040893 3.583205 2.115464 2.380991 2.123739 2.531674 2.220272 2.349205 2.460694 2.328030 2.396429 2.326487 2.389638 2.274260 2.474138 2.428380 2.738235 2.711420 2.660214 2.538841 2.748290 2.596154 2.938861 2.791890 3.189832 2.585237 2.742747 2.792559 2.860212 2.603691 2.847846 2.628483 2.767970 2.739678 2.888457 2.622152 2.590332 3.316799 3.453802 4.012734 3.666118 3.954447 3.948518 4.871375 5.219346 5.290287 5.347971 57.411630 57.400461 57.391566 57.406961 57.393123 57.389439 80.066780 80.071286 80.071752 80.072429 80.071042 105.851906 105.845297 105.843947 105.837747</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.031346001251D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1768.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T08:56:46.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O N N N N N C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.240306 -0.172759 -0.180391 -0.250577 -0.066155 -0.105856 0.074735 -0.616115 -0.565332 0.054037 0.083822 0.202090 -0.016367 0.172958 -0.499661 0.332304 0.378720 0.339865 0.346454 0.232223 0.244793 0.251521</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-14.04924 -14.04425 -14.02725 -14.02405 -10.04271 -10.03873 -10.03189 -9.99774 -9.98570 -9.95054 -1.10674 -1.01682 -0.95820 -0.94968 -0.93970 -0.89684 -0.86200 -0.82595 -0.77833 -0.69151 -0.65959 -0.63045 -0.59918 -0.55673 -0.55174 -0.51899 -0.49710 -0.49046 -0.47315 -0.47100 -0.45607 -0.45174 -0.43022 -0.42478 -0.41412 -0.41056 -0.37672 -0.35799 -0.35089 -0.32009 -0.31118 -0.29585 -0.27065 -0.25965 -0.25769 -0.24945 -0.24521 -0.23811 -0.23313 -0.22385</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.13646 -0.08104 -0.05047 -0.04842 0.03705 0.04521 0.05991 0.06368 0.06980 0.09003 0.09780 0.11109 0.13317 0.13973 0.15434 0.16507 0.17231 0.18052 0.20069 0.20605 0.21274 0.23002 0.23286 0.23918 0.23989 0.25566 0.27021 0.27410 0.28685 0.30787 0.31944 0.32640 0.32981 0.34481 0.35934 0.35995 0.38216 0.39016 0.39891 0.40198 0.41027 0.43345 0.45355 0.47089 0.48817 0.50367 0.51275 0.52014 0.52188 0.53760 0.55405 0.57353 0.60675 0.61553 0.63141 0.64189 0.65688 0.68096 0.69747 0.71105 0.72474 0.74095 0.75190 0.76322 0.78085 0.80586 0.81824 0.82947 0.84443 0.86138 0.87945 0.90805 0.92890 0.94894 0.98753 1.00745 1.02472 1.04340 1.05787 1.08632 1.09436 1.11932 1.14268 1.18790 1.24764 1.29113 1.35359 1.37567 1.43985 1.49159 1.58875 1.67322 1.70662 1.79077 22.29578 22.41600 22.50480 22.51684 22.56991 22.66271 31.34355 31.42209 31.44833 31.51373 31.52661 41.45492 41.51008 41.52678 41.56162</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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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">13  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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">1.13242 0.85926 0.95521 0.88644 1.02441 1.25461 1.13383 0.21997 0.46285 0.31536 1.13256 0.85910 0.98064 0.86176 1.23715 1.02489 1.10509 0.37413 0.36501 0.26352 1.13276 0.85882 0.98986 0.94441 0.87514 1.34588 1.06646 0.17977 0.43309 0.37407 1.13272 0.85890 0.98236 0.94407 1.26286 0.95050 1.08352 0.40253 0.24757 0.40682 1.15974 0.83030 0.88710 0.75482 0.93236 1.10436 0.89878 -0.04366 0.24011 0.29892 1.15963 0.83046 0.87777 0.71996 1.12322 0.90103 0.94278 0.30766 -0.08943 0.31849 1.15963 0.83051 0.88893 0.65246 0.96291 0.97496 0.98029 0.06803 0.12875 0.30487 1.15910 0.83123 0.82643 0.75518 1.00210 0.99543 1.14777 0.21683 0.18558 0.49165 1.15908 0.83133 0.82652 0.72743 0.99726 0.97761 1.17736 0.18417 0.18307 0.50698 1.17416 0.81409 0.74774 0.36272 0.86478 0.83529 0.93361 -0.04014 -0.03710 0.24399 1.17440 0.81384 0.77490 0.39321 0.92218 0.89558 0.74451 -0.08501 0.06767 0.20357 1.17444 0.81408 0.78104 0.23008 0.90544 0.87080 0.76523 0.14578 -0.05889 0.17490 1.17444 0.81427 0.78781 0.23554 0.87961 0.87660 0.77407 0.20929 0.08329 0.17983 1.17458 0.81378 0.80332 0.26007 0.88830 0.73886 0.81952 0.07723 0.18525 0.05173 1.17437 0.81432 0.75281 0.67595 0.66415 0.97907 0.98558 0.05531 0.19458 0.19974 0.48592 0.17857 0.46500 0.15753 0.48658 0.17157 0.48477 0.16671 0.51303 0.25221 0.50933 0.24526 0.50872 0.23639</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O N N N N N C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.244367 -0.203863 -0.200263 -0.271860 -0.062827 -0.091574 0.048671 -0.611313 -0.570792 0.100852 0.095141 0.197099 -0.014755 0.187341 -0.495885 0.335504 0.377476 0.341843 0.348519 0.234756 0.245411 0.254884</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.81417256e+00 1.07776306e+00 -7.87718662e-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">4.6112 2.7394 -2.0022</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7250</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.0407 -80.8388 -90.7534</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0209 6.6769 -1.5132</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.8369 -1.9612 -11.8758 -2.0209 6.6769 -1.5132</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.0320 56.2835 -1.0677 65.6787 27.2111 -25.9260 5.3779 -8.0865 -0.3368 10.9025</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1793.8313 -1340.4100 -227.9543 4.1204 46.6867 72.7267 -3.1683 -6.6343 -22.3072 -429.5641 -428.0941 -287.5479 -19.8994 -5.8157 14.8960</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">-806.4774233</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.44E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.502E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.2874284,-1.4580692,-8.8293592,-1.5025111,4.9641145,-1.1249979</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H7N5O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.8141726 1.0777631 -0.7877187</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.3368352"
                        y3="0.87832493"
                        z3="-0.93647152">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000079501 0.000000786 -0.000040998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014747 -0.000027602 -0.000111962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000082953 0.000056576 0.000007879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000074035 0.000216877 0.000016763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000016820 0.000132061 0.000043756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000064951 0.000038891 0.000011274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000243630 -0.000229407 -0.000016933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017635 -0.000026610 -0.000008277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000023990 0.000037222 0.000013628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002117 0.000130975 0.000013289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000192441 -0.000309465 -0.000053064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000121960 -0.000086686 -0.000019927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010523 -0.000013354 -0.000036656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000193064 0.000071497 0.000167670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000317 0.000001331 0.000003365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001740 0.000030544 -0.000003091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003540 0.000018803 0.000007077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000021685 -0.000013694 0.000003366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015875 -0.000017515 0.000001981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001034 -0.000005245 0.000004006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003229 -0.000025917 -0.000001799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004772 0.000019934 -0.000001350</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.2790544"
                        y3="1.00458182"
                        z3="1.39903081"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.80583962"
                        y3="-1.76338902"
                        z3="0.17949117"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.00950173"
                        y3="-3.11005665"
                        z3="-0.11647648"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.51729335"
                        y3="1.66636125"
                        z3="0.1386944"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.53618001"
                        y3="0.28126298"
                        z3="-0.07980209"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.52944129"
                        y3="-1.92079497"
                        z3="0.02754883"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.42583997"
                        y3="-2.036856"
                        z3="-0.21803844"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.64575175"
                        y3="2.61089478"
                        z3="0.05695202"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.32346714"
                        y3="-0.75995168"
                        z3="0.02004831"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.23633605"
                        y3="0.54872455"
                        z3="0.13033834"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.76915446"
                        y3="-0.85354548"
                        z3="-0.09466623"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.89055012"
                        y3="1.47335213"
                        z3="0.03808357"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.72621341"
                        y3="0.79566716"
                        z3="0.30064524"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.80839257"
                        y3="1.07667918"
                        z3="-0.90845154"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.44253933"
                        y3="-2.01477815"
                        z3="-0.28620728"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.86735989"
                        y3="-2.89862364"
                        z3="-0.23913856"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.65849452"
                        y3="2.54429363"
                        z3="-0.01109017"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.17586872"
                        y3="3.50881137"
                        z3="0.14975673"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.10028862"
                        y3="1.14587035"
                        z3="-1.96506836"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.05783451"
                        y3="2.0006179"
                        z3="-0.36079095"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.28436432"
                        y3="0.21185355"
                        z3="-0.41718678"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.0952999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H7N5O4/c1-15-5(12)2-3(11(13)14)4(7)10-6(8)9-2/h7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,12,14,13,8,9,5,6,7,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1,14.1/rA:22OO1O1O1N2N2NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;;s7;s5s10;s6s8s10;s5s6s9;s1s2s11;s1;s8;s8;s9;s9;s15;s15;s15;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254409</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H7N5O4)]</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="-2.33684"
                        y3="0.87833"
                        z3="-0.93647"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.27905"
                        y3="1.00458"
                        z3="1.39903"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.80584"
                        y3="-1.76339"
                        z3="0.17949"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.0095"
                        y3="-3.11006"
                        z3="-0.11648"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.51729"
                        y3="1.66636"
                        z3="0.13869"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.53618"
                        y3="0.28126"
                        z3="-0.0798"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.52944"
                        y3="-1.9208"
                        z3="0.02755"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.42584"
                        y3="-2.03686"
                        z3="-0.21804"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.64575"
                        y3="2.6109"
                        z3="0.05695"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.32347"
                        y3="-0.75995"
                        z3="0.02005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.23634"
                        y3="0.54873"
                        z3="0.13034"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.76915"
                        y3="-0.85355"
                        z3="-0.09467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.89055"
                        y3="1.47335"
                        z3="0.03808"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.72621"
                        y3="0.79567"
                        z3="0.30065"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.80839"
                        y3="1.07668"
                        z3="-0.90845"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.44254"
                        y3="-2.01478"
                        z3="-0.28621"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.86736"
                        y3="-2.89862"
                        z3="-0.23914"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.6585"
                        y3="2.54429"
                        z3="-0.01109"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.17587"
                        y3="3.50881"
                        z3="0.14976"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.10029"
                        y3="1.14587"
                        z3="-1.96507"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.05783"
                        y3="2.00062"
                        z3="-0.36079"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.28436"
                        y3="0.21185"
                        z3="-0.41719"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
               </bondArray>
               <formula concise="C6H7N5O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.0952999999999</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/C6H7N5O4/c1-15-5(12)2-3(11(13)14)4(7)10-6(8)9-2/h7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,12,14,13,8,9,5,6,7,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1,14.1/rA:22OO1O1O1N2N2NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;;s7;s5s10;s6s8s10;s5s6s9;s1s2s11;s1;s8;s8;s9;s9;s15;s15;s15;/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-6517.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=000254409-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">000254409</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000289 0.000090 0.012345 0.003312</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.544685e-07</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">1013.2123541879</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.336835"
                                 y3="0.878325"
                                 z3="-0.936472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.279054"
                                 y3="1.004582"
                                 z3="1.399031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.80584"
                                 y3="-1.763389"
                                 z3="0.179491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.009502"
                                 y3="-3.110057"
                                 z3="-0.116476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.517293"
                                 y3="1.666361"
                                 z3="0.138694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.53618"
                                 y3="0.281263"
                                 z3="-0.079802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.529441"
                                 y3="-1.920795"
                                 z3="0.027549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.42584"
                                 y3="-2.036856"
                                 z3="-0.218038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.645752"
                                 y3="2.610895"
                                 z3="0.056952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.323467"
                                 y3="-0.759952"
                                 z3="0.020048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.236336"
                                 y3="0.548725"
                                 z3="0.130338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.769154"
                                 y3="-0.853545"
                                 z3="-0.094666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.89055"
                                 y3="1.473352"
                                 z3="0.038084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.726213"
                                 y3="0.795667"
                                 z3="0.300645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.808393"
                                 y3="1.076679"
                                 z3="-0.908452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.442539"
                                 y3="-2.014778"
                                 z3="-0.286207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.86736"
                                 y3="-2.898624"
                                 z3="-0.239139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.658495"
                                 y3="2.544294"
                                 z3="-0.01109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.175869"
                                 y3="3.508811"
                                 z3="0.149757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.100289"
                                 y3="1.14587"
                                 z3="-1.965068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.057835"
                                 y3="2.000618"
                                 z3="-0.360791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.284364"
                                 y3="0.211854"
                                 z3="-0.417187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H7N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.0952999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7N5O4/c1-15-5(12)2-3(11(13)14)4(7)10-6(8)9-2/h7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,12,14,13,8,9,5,6,7,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1,14.1/rA:22OO1O1O1N2N2NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;;s7;s5s10;s6s8s10;s5s6s9;s1s2s11;s1;s8;s8;s9;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.339627 0.000000 2.916502 3.061515 0.000000 4.699455 4.946161 2.279600 0.000000 3.150084 3.137827 4.142680 4.810107 0.000000 4.983637 5.088872 4.806347 4.229243 2.458077 0.000000 3.468585 3.674226 1.295013 1.313601 3.738408 3.776058 0.000000 5.630053 5.831062 4.259100 2.645896 4.181343 2.324857 2.967738 0.000000 5.367948 5.351180 6.242279 6.301522 2.330057 2.336213 5.533437 4.661070 0.000000 3.267428 3.433408 2.359291 2.374912 2.436933 2.447488 1.440509 2.471263 4.093529 0.000000 2.378827 2.447465 2.794929 3.675328 1.348012 2.793303 2.488977 3.727436 3.544624 1.427648 0.000000 4.535103 4.698059 3.699130 2.861590 2.823391 1.369795 2.537223 1.358927 3.576836 1.453248 2.457433 0.000000 4.378881 4.411068 4.915261 4.956800 1.390399 1.360813 4.168537 3.560013 1.365537 2.728318 2.321011 2.333840 0.000000 1.382082 1.247289 2.563159 4.294342 2.411982 4.310144 2.980941 5.052896 4.740097 2.588411 1.519776 3.885069 3.689061 0.000000 1.485130 2.769215 3.641404 5.721215 4.489521 6.447709 4.540096 7.002602 6.703865 4.616015 3.757314 5.957939 5.790616 2.424120 0.000000 6.495695 6.685296 5.274993 3.607518 4.721058 2.477074 3.985461 1.019221 4.706323 3.375943 4.503241 2.045817 3.831564 5.912613 7.906979 0.000000 5.694460 5.925485 3.867352 1.873869 4.775409 3.253366 2.602293 1.027127 5.572106 2.650415 4.055400 2.052526 4.380818 5.181980 6.961694 1.806817 0.000000 6.290927 6.293937 6.960705 6.730375 3.265019 2.526979 6.121872 4.748600 1.017209 4.694829 4.378585 3.888689 2.067599 5.670093 7.662478 4.572468 5.734590 0.000000 5.335152 5.261006 6.606889 6.969465 2.479036 3.255701 6.067475 5.563468 1.017672 4.655164 3.818536 4.388087 2.058390 4.755014 6.545721 5.683709 6.426635 1.776047 0.000000 2.058971 3.828057 4.281053 6.198434 5.100862 6.953020 5.111351 7.468080 7.193326 5.209843 4.435926 6.476606 6.325347 3.300354 1.098375 8.348804 7.412800 8.122336 7.031795 0.000000 2.133727 2.693162 4.419404 6.536201 4.614435 6.820276 5.289409 7.639347 6.744259 5.192455 4.117409 6.493910 5.985014 2.706634 1.102641 8.507913 7.689298 7.743360 6.433846 1.818269 0.000000 2.122901 2.819279 3.225010 5.437169 5.047822 6.829236 4.341132 7.079774 7.348926 4.729449 4.098755 6.155012 6.318877 2.720341 1.102639 8.042392 6.895686 8.288196 7.275023 1.817197 1.803933 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H7N5O4</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="2.333529"
                                 y3="-0.685565"
                                 z3="-0.867829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.223359"
                                 y3="-0.872709"
                                 z3="1.461697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.559277"
                                 y3="1.876747"
                                 z3="0.290219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.351089"
                                 y3="3.079109"
                                 z3="-0.028222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.474842"
                                 y3="-1.727503"
                                 z3="0.107078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.593219"
                                 y3="-0.505175"
                                 z3="-0.13896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.278854"
                                 y3="1.934141"
                                 z3="0.105071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.668374"
                                 y3="1.816949"
                                 z3="-0.222931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.516322"
                                 y3="-2.838673"
                                 z3="-0.056701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.476158"
                                 y3="0.7087"
                                 z3="0.047469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.185203"
                                 y3="-0.552753"
                                 z3="0.145023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.92105"
                                 y3="0.687926"
                                 z3="-0.106755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.856048"
                                 y3="-1.643705"
                                 z3="-0.028778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.685115"
                                 y3="-0.682559"
                                 z3="0.352704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.815064"
                                 y3="-0.764984"
                                 z3="-0.801801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.677691"
                                 y3="1.714451"
                                 z3="-0.320829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.181575"
                                 y3="2.721284"
                                 z3="-0.208973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.528924"
                                 y3="-2.852492"
                                 z3="-0.152406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.977535"
                                 y3="-3.697671"
                                 z3="0.029825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.13997"
                                 y3="-0.784705"
                                 z3="-1.850837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.124095"
                                 y3="-1.678761"
                                 z3="-0.26764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.205613"
                                 y3="0.123298"
                                 z3="-0.278123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H7N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.0952999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7N5O4/c1-15-5(12)2-3(11(13)14)4(7)10-6(8)9-2/h7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,12,14,13,8,9,5,6,7,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1,14.1/rA:22OO1O1O1N2N2NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;;s7;s5s10;s6s8s10;s5s6s9;s1s2s11;s1;s8;s8;s9;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7861869 0.5371848 0.3463341</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= 5460 NPrTT= 28777 LenC2= 4982 LenP2D= 17032.</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= 164 RedAO= T EigKep= 1.54D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22.</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">-806.066567430535</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.084463510715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017896080180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.440235698065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.644227812650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.111796318183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.671560620118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.371043405173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259247086990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.288836959349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.082206445823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.382830941460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093993982111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.454373381602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071542440142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.472408854270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018035472668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477319428117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004910573847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477526547440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207119323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477543481667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016934227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477546134997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002653330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477444837762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101297235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477444166694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000671068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477445016375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000849681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477445019255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477445206037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477445218546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477445219297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477445219453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477445219473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.477445219465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-806.477445219</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.031344443119e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.915689310859e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.292865067140e+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=93884713.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101518 IEndB=      101518 NGot=   402653184 MDV=   311014452</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014452 LenY=   310987115</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=  13530 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652796 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=93789941.</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= 13530 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 6.56D+02 1.57D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 5.73D+02 7.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 1.83D+00 1.68D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 1.95D-03 6.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 6.06D-07 9.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 5.21D-11 8.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 8.25D-15 1.54D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 340 with 69 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 128.42 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">159.785 10.913 160.877 5.296 -2.468 64.584</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">336.833 31.518 414.586 31.931 -12.704 126.243</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">PT896.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T09:00:37.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.81329 -18.79957 -18.79910 -18.76831 -14.21462 -14.04925 -14.04425 -14.02725 -14.02406 -10.04271 -10.03874 -10.03189 -9.99775 -9.98571 -9.95053 -1.10674 -1.01681 -0.95821 -0.94968 -0.93969 -0.89684 -0.86201 -0.82595 -0.77834 -0.69151 -0.65959 -0.63045 -0.59918 -0.55674 -0.55175 -0.51899 -0.49710 -0.49047 -0.47316 -0.47100 -0.45607 -0.45175 -0.43022 -0.42478 -0.41412 -0.41056 -0.37671 -0.35799 -0.35089 -0.32009 -0.31118 -0.29586 -0.27065 -0.25965 -0.25768 -0.24945 -0.24521 -0.23811 -0.23313 -0.22386</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.13646 -0.08104 -0.05047 -0.04843 0.03704 0.04521 0.05991 0.06368 0.06979 0.09003 0.09780 0.11108 0.13315 0.13970 0.15433 0.16506 0.17231 0.18052 0.20069 0.20602 0.21270 0.22995 0.23285 0.23918 0.23986 0.25563 0.27020 0.27409 0.28684 0.30782 0.31942 0.32638 0.32980 0.34480 0.35933 0.35992 0.38217 0.39011 0.39890 0.40197 0.41028 0.43342 0.45354 0.47087 0.48816 0.50367 0.51275 0.52012 0.52188 0.53758 0.55404 0.57351 0.60674 0.61551 0.63139 0.64189 0.65687 0.68096 0.69747 0.71104 0.72477 0.74093 0.75191 0.76321 0.78084 0.80586 0.81825 0.82947 0.84442 0.86138 0.87947 0.90805 0.92891 0.94892 0.98752 1.00745 1.02473 1.04332 1.05785 1.08630 1.09435 1.11928 1.14267 1.18790 1.24763 1.29112 1.35355 1.37564 1.43982 1.49161 1.58873 1.67320 1.70661 1.79080 22.29577 22.41599 22.50481 22.51684 22.56990 22.66270 31.34354 31.42208 31.44833 31.51372 31.52660 41.45492 41.51008 41.52678 41.56162</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O N N N N N C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.244371 -0.203868 -0.200248 -0.271843 -0.062703 -0.091544 0.048725 -0.611302 -0.570769 0.100720 0.095118 0.197076 -0.014849 0.187377 -0.495904 0.335503 0.377471 0.341834 0.348518 0.234757 0.245410 0.254893</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O N N N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.244371 -0.203868 -0.200248 -0.271843 -0.062703 -0.091544 0.048725 0.101671 0.119583 0.100720 0.095118 0.197076 -0.014849 0.187377 0.239156</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.69870086e+00 -1.20143831e+00 -8.63005228e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.59784757e+02 1.09131241e+01 1.60876905e+02 5.29632126e+00 -2.46761289e+00 6.45842331e+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">-5.3154 -0.0011 -0.0007 -0.0005 6.0795 6.3727 26.3943 69.0930 88.2176</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">26.1973 69.0912 88.2165 97.0282 113.9493 141.4227 204.8356 213.2056 234.6732 253.0242 267.1901 302.0903 340.6000 343.9040 386.9399 409.2282 544.7440 546.2763 559.1811 566.2054 593.7708 630.5695 662.4156 673.5536 694.8673 723.2628 731.3448 744.6667 769.8478 801.6732 856.8887 929.7616 974.9545 1016.9226 1110.0820 1112.5593 1146.5310 1151.4052 1175.4361 1225.2459 1311.8382 1341.2968 1385.6603 1411.6657 1422.7142 1454.3572 1462.4322 1498.6567 1512.9315 1547.5181 1592.5408 1622.0518 1642.5729 3007.8791 3113.6601 3155.2998 3409.7769 3548.3801 3633.9306 3706.0721</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">6.8071 4.6815 4.0833 4.6818 1.1984 10.7855 6.6636 7.6249 5.7160 5.1852 6.8867 6.5586 7.8613 3.1983 10.5090 4.8768 1.3831 3.1820 8.2534 1.0686 1.2867 8.4835 8.6462 5.6865 7.5066 7.9718 6.4512 1.1969 12.9097 7.6510 7.1276 5.0879 4.1765 2.8583 2.9830 1.4865 2.5175 1.4336 7.3203 9.4242 9.2830 8.0904 3.7155 4.5987 1.2999 1.0499 1.0512 3.2412 2.0569 3.1067 2.8413 1.9697 10.3004 1.0291 1.1052 1.1050 1.0527 1.0447 1.0979 1.1060</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0028 0.0132 0.0187 0.0260 0.0092 0.1271 0.1647 0.2042 0.1855 0.1956 0.2897 0.3526 0.5373 0.2229 0.9270 0.4812 0.2418 0.5595 1.5205 0.2018 0.2673 1.9874 2.2353 1.5200 2.1355 2.4570 2.0330 0.3910 4.5079 2.8971 3.0835 2.5914 2.3390 1.7415 2.1658 1.0841 1.9498 1.1198 5.9591 8.3357 9.4124 8.5758 4.2032 5.3994 1.5502 1.3084 1.3246 4.2891 2.7740 4.3835 4.2458 3.0533 16.3739 5.4858 6.3130 6.4819 7.2111 7.7497 8.5424 8.9500</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">1.7730 4.3063 1.9697 3.1414 0.4414 0.3144 5.9042 1.7177 1.4099 3.4654 11.6832 2.3578 9.4624 31.0823 1.5320 1.3948 197.5038 32.8922 0.8743 19.3727 204.7732 13.1717 5.1899 16.2815 21.4959 1.7008 4.0061 92.6261 7.2064 65.9631 5.0358 4.3436 49.0412 62.4609 17.1205 6.6285 97.8462 5.1950 261.1347 287.5856 333.0257 6.1861 27.7455 28.9882 26.2368 12.4630 10.4728 56.7262 80.0498 337.5192 788.2763 365.1736 172.2558 31.7780 17.5038 13.9987 84.9571 190.9448 95.5253 59.8675</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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