<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235276</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.40293"
                        y3="-0.1741"
                        z3="0.56068"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.87576"
                        y3="-3.13652"
                        z3="0.06147"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.66999"
                        y3="2.49155"
                        z3="1.4073"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.9048"
                        y3="-0.43236"
                        z3="-1.12137"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.04166"
                        y3="-1.98187"
                        z3="-0.28873"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.09766"
                        y3="-0.7620"
                        z3="-0.63593"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.08818"
                        y3="0.26637"
                        z3="0.98198"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.33681"
                        y3="1.4961"
                        z3="0.20156"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.18078"
                        y3="0.4098"
                        z3="-0.85681"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.79148"
                        y3="-0.81959"
                        z3="-0.12326"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.81977"
                        y3="-0.80434"
                        z3="0.81193"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.22385"
                        y3="0.27944"
                        z3="0.54677"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2593"
                        y3="-0.79601"
                        z3="1.22558"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.33115"
                        y3="-2.06909"
                        z3="0.19315"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0160"
                        y3="1.52047"
                        z3="0.79599"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.83812"
                        y3="0.46354"
                        z3="-0.4150"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.15566"
                        y3="-0.45444"
                        z3="0.05842"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.45336"
                        y3="0.21851"
                        z3="-0.3822"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.24881"
                        y3="1.65671"
                        z3="-0.80664"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.56278"
                        y3="-1.78462"
                        z3="1.64638"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.42762"
                        y3="-0.06085"
                        z3="2.0536"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.42499"
                        y3="-2.7994"
                        z3="-0.77371"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.54879"
                        y3="-1.59008"
                        z3="-1.02259"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.35341"
                        y3="0.06885"
                        z3="0.24195"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.44005"
                        y3="-0.48493"
                        z3="-1.23345"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.3364"
                        y3="0.07627"
                        z3="-1.80179"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.70728"
                        y3="1.26852"
                        z3="-0.67026"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.09952"
                        y3="2.02999"
                        z3="-1.38843"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.34851"
                        y3="1.76419"
                        z3="-1.43128"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.11829"
                        y3="2.31928"
                        z3="0.05938"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C10H11N5O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13809999999984</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/C10H11N5O4/c1-2-19-5(16)3-4-8(17)13-7-6(12-4)9(18)15-10(11)14-7/h13-14H,2-3,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,13,11,17,12,10,14,15,16,9,7,5,6,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.2,16.1,17.1,18.1/rA:30OO1O1O1NNN2N2NC3C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s7s10;s11;s2s5s11;s3s8s12;s6s8s9;s1s4s13;s1;s18;s13;s13;s5;s6;s18;s18;s9;s9;s19;s19;s19;/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-20612.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=000235276.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000235276</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 13 13 13 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">17 18 14 15 17 10 14 22 10 16 23 11 12 15 16 16 26 27 12 13 14 15 17 20 21 19 24 25 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3735 1.4651 1.2055 1.1985 1.2064 1.393 1.4575 1.0249 1.4044 1.4488 1.0192 1.3079 1.3824 1.4486 1.3029 1.4145 1.0141 1.0244 1.4068 1.4978 1.4904 1.4932 1.5108 1.1165 1.12 1.5134 1.1055 1.1044 1.0961 1.101 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">17 10 10 14 10 10 16 11 15 16 16 26 5 5 6 7 7 13 7 7 10 11 11 11 17 17 20 2 2 5 3 3 8 6 6 8 1 1 4 1 1 1 19 19 24 18 18 18 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">18 14 22 22 16 23 23 12 16 26 27 27 6 12 12 13 14 14 10 15 15 17 20 21 20 21 21 5 11 11 8 12 12 8 9 9 4 13 13 19 24 25 24 25 25 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">118.0621 121.1742 121.3594 117.4494 117.0245 121.122 121.2595 119.8478 123.9395 116.6931 113.5233 111.5006 119.4387 119.4205 121.1394 119.8111 124.4244 115.7518 121.7039 117.3095 120.9793 110.9854 111.1249 110.6255 109.2749 109.4871 105.1726 116.2551 130.4384 113.2827 119.0886 127.2552 113.6545 123.085 113.9133 122.8967 122.8691 107.6031 129.5166 109.7695 100.609 108.4646 113.3934 112.7991 111.0256 111.5661 111.2471 111.6076 107.4725 107.7782 106.9362</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">18 18 17 17 17 14 14 22 22 10 10 22 22 16 16 23 23 10 10 23 23 12 12 11 11 16 16 15 15 26 26 27 27 5 5 6 6 7 7 7 14 14 14 7 7 13 13 7 7 10 10 11 11 20 20 21 21 1 1 1 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">17 17 18 18 18 10 10 10 10 14 14 14 14 10 10 10 10 16 16 16 16 11 11 12 12 15 15 16 16 16 16 16 16 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">4 13 19 24 25 6 12 6 12 2 11 2 11 5 12 5 12 8 9 8 9 13 14 10 15 3 12 6 9 6 8 6 8 7 15 7 15 17 20 21 17 20 21 2 5 2 5 3 8 3 8 1 4 1 4 1 4 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">2.4501 -178.6637 76.7418 -163.4849 -46.9092 178.1671 -1.4109 -0.2953 -179.8732 176.5269 -1.8828 -4.9527 176.6376 179.0059 -1.4236 7.7359 -172.6936 1.4654 -174.9041 172.7225 -3.6469 177.1489 -1.495 -2.2582 178.7167 -175.887 4.5615 -3.2914 172.7553 -50.0946 133.5282 178.1251 1.7479 3.7012 -177.3091 -175.8694 3.1203 -94.9 143.282 26.8445 83.8581 -37.9599 -154.3975 -174.6526 3.4734 6.6538 -175.2203 -4.8756 174.632 176.0918 -4.4006 166.8385 -14.3741 -70.2691 108.5183 44.4308 -136.7818 171.2225 -68.7726 50.5799 59.5904 179.5954 -61.0522 -67.7026 52.3024 171.6548</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9316 NPrTT= 48637 LenC2= 7928 LenP2D= 25780.</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= 212 RedAO= T EigKep= 1.10D-03 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 14 out of a maximum of 158</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="84">0.00102 0.00535 0.00682 0.00722 0.00876 0.00991 0.01059 0.01162 0.01305 0.01389 0.01547 0.01565 0.01643 0.01731 0.02028 0.02088 0.02121 0.03641 0.04242 0.04368 0.05146 0.05249 0.05578 0.05680 0.05852 0.06501 0.06517 0.09768 0.11639 0.13401 0.13792 0.15660 0.15802 0.15962 0.16002 0.16014 0.16034 0.16105 0.20149 0.22169 0.22454 0.23586 0.23718 0.24415 0.24873 0.24978 0.24993 0.25005 0.25012 0.25076 0.25192 0.25637 0.26969 0.31036 0.31224 0.31394 0.31620 0.32000 0.32489 0.32844 0.33125 0.33242 0.33600 0.33927 0.34143 0.34610 0.36558 0.37428 0.38133 0.41465 0.42773 0.43571 0.43696 0.44091 0.44487 0.45260 0.45795 0.47432 0.48522 0.61227 0.64334 0.89855 1.00290 1.04248</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.29489949D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00126399 0.00000083</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000076 0.00000060</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">2.63193 2.83063 2.38720 2.37340 2.36407 2.60742 2.70981 1.93977 2.62994 2.68097 1.93297 2.51425 2.62199 2.70680 2.48787 2.60753 1.92084 1.92344 2.65794 2.84674 2.79741 2.83248 2.89076 2.08752 2.08503 2.89309 2.08175 2.08647 2.09001 2.08400 2.08548 2.03264 2.15158 2.13006 2.00153 2.06060 2.10629 2.11623 2.10603 2.12588 2.16850 2.02392 2.08875 2.08749 2.08377 2.11192 2.08633 2.15659 2.04005 2.09737 2.10025 2.08556 1.94564 1.94682 1.90240 1.88128 1.89643 1.88984 2.09716 2.21646 1.96953 2.11210 2.15352 2.01756 2.16323 2.01977 2.10017 2.16465 1.91388 2.20460 1.93240 1.80562 1.89186 1.95826 1.94529 1.92466 1.91377 1.93432 1.93627 1.88789 1.88886 1.90150 0.01876 -3.11205 1.49026 -2.69175 -0.64853 3.13056 -0.01301 -0.00551 3.13411 3.10253 -0.03090 -0.04422 3.10554 -3.13541 0.00819 0.01690 -3.12269 -0.02926 3.11892 3.10155 -0.03345 3.09260 -0.02552 -0.02367 3.12203 -3.10025 0.04262 0.00152 3.13623 -0.07677 3.07115 3.13341 -0.00185 0.04269 -3.10297 -3.10090 0.03662 -1.87533 2.30384 0.21798 1.24433 -0.85969 -2.94554 -3.08159 0.05116 0.08290 -3.06754 -0.06365 3.07664 3.08202 -0.06088 -3.01782 0.13487 -0.87578 2.27691 1.16853 -1.96196 3.06376 -1.13644 0.97835 1.05618 3.13916 -1.02923 -1.11207 0.97091 3.08570</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">-0.00015 0.00003 0.00004 -0.00003 -0.00007 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00001 0.00001 0.00003 0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">-0.00001 0.00001 0.00004 0.00004 0.00002 -0.00001 -0.00006 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00007 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00006 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00004 0.00002 0.00003 0.00007 -0.00012 0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00004 0.00026 0.00035 0.00031 0.00029 0.00000 0.00007 0.00000 0.00007 0.00007 -0.00021 0.00007 -0.00021 0.00015 0.00008 0.00028 0.00021 -0.00011 -0.00004 -0.00024 -0.00017 0.00025 -0.00014 -0.00003 0.00004 -0.00010 0.00017 -0.00002 -0.00009 -0.00015 -0.00009 -0.00020 -0.00013 0.00007 0.00000 0.00014 0.00007 0.00005 0.00004 0.00001 0.00042 0.00041 0.00038 -0.00005 0.00025 -0.00043 -0.00013 0.00001 -0.00026 0.00008 -0.00019 -0.00023 -0.00001 -0.00023 -0.00001 -0.00020 0.00003 -0.00003 -0.00004 -0.00005 0.00007 0.00006 0.00006 0.00005 0.00004 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">-0.00033 0.00007 0.00010 0.00001 -0.00007 0.00004 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00011 -0.00003 0.00000 0.00004 0.00001 0.00004 0.00001 -0.00004 -0.00002 -0.00016 0.00011 0.00001 -0.00001 0.00002 -0.00005 -0.00004 0.00003 -0.00001 0.00001 0.00003 0.00007 -0.00007 0.00005 0.00002 0.00004 -0.00006 0.00003 -0.00008 0.00001 0.00014 0.00008 -0.00012 -0.00004 0.00002 0.00003 -0.00004 0.00003 0.00004 0.00004 -0.00003 -0.00002 -0.00013 0.00015 -0.00006 0.00006 0.00009 -0.00011 -0.00005 -0.00002 0.00006 0.00001 -0.00004 0.00002 -0.00001 0.00007 -0.00006 0.00007 0.00003 -0.00010 0.00005 -0.00010 -0.00009 0.00000 0.00009 0.00003 0.00010 0.00005 -0.00002 -0.00002 -0.00006 -0.00006 0.00039 0.00015 -0.00039 -0.00042 -0.00047 -0.00036 -0.00041 -0.00011 -0.00016 -0.00034 0.00034 -0.00057 0.00010 -0.00067 -0.00061 -0.00219 -0.00213 0.00087 0.00048 0.00239 0.00201 0.00099 -0.00021 0.00014 0.00063 -0.00032 -0.00094 -0.00004 0.00036 0.00191 0.00154 0.00029 -0.00009 0.00016 -0.00032 0.00010 -0.00038 -0.00020 -0.00029 -0.00021 0.00092 0.00082 0.00091 0.00071 -0.00002 -0.00046 -0.00119 0.00002 0.00066 0.00050 0.00114 0.00046 0.00021 0.00060 0.00035 0.00055 0.00031 -0.00047 -0.00039 -0.00045 -0.00038 -0.00030 -0.00036 -0.00049 -0.00041 -0.00047</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">-0.00034 0.00009 0.00014 0.00005 -0.00005 0.00003 -0.00004 -0.00001 0.00001 -0.00005 -0.00001 0.00010 -0.00004 -0.00005 0.00011 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00016 0.00007 0.00001 0.00000 0.00002 -0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00010 0.00006 0.00003 0.00003 0.00000 -0.00002 -0.00009 -0.00001 0.00012 0.00007 -0.00009 -0.00003 0.00000 0.00003 -0.00006 0.00000 0.00010 0.00007 -0.00003 -0.00004 -0.00014 0.00014 -0.00008 0.00008 0.00007 -0.00008 -0.00008 -0.00004 0.00011 0.00002 -0.00008 0.00006 -0.00002 0.00004 -0.00002 0.00002 0.00005 -0.00008 0.00012 -0.00021 -0.00006 -0.00001 0.00009 0.00006 0.00013 0.00000 -0.00002 -0.00001 -0.00006 -0.00004 0.00043 0.00041 -0.00003 -0.00011 -0.00018 -0.00036 -0.00034 -0.00011 -0.00009 -0.00027 0.00012 -0.00051 -0.00011 -0.00052 -0.00053 -0.00191 -0.00192 0.00076 0.00044 0.00216 0.00184 0.00124 -0.00035 0.00011 0.00067 -0.00042 -0.00077 -0.00007 0.00027 0.00176 0.00145 0.00009 -0.00022 0.00023 -0.00033 0.00024 -0.00031 -0.00015 -0.00025 -0.00019 0.00133 0.00123 0.00129 0.00066 0.00023 -0.00089 -0.00132 0.00003 0.00040 0.00059 0.00095 0.00022 0.00020 0.00037 0.00035 0.00036 0.00034 -0.00050 -0.00043 -0.00049 -0.00030 -0.00024 -0.00030 -0.00044 -0.00037 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">2.63159 2.83072 2.38734 2.37345 2.36401 2.60745 2.70977 1.93976 2.62995 2.68092 1.93296 2.51436 2.62196 2.70675 2.48798 2.60755 1.92087 1.92346 2.65794 2.84674 2.79726 2.83254 2.89078 2.08751 2.08505 2.89306 2.08171 2.08649 2.09001 2.08398 2.08549 2.03269 2.15149 2.13012 2.00156 2.06064 2.10629 2.11622 2.10594 2.12587 2.16862 2.02399 2.08866 2.08746 2.08377 2.11195 2.08626 2.15658 2.04015 2.09744 2.10022 2.08552 1.94550 1.94696 1.90232 1.88136 1.89651 1.88976 2.09708 2.21642 1.96964 2.11212 2.15345 2.01762 2.16321 2.01981 2.10014 2.16468 1.91393 2.20452 1.93252 1.80540 1.89179 1.95825 1.94538 1.92472 1.91390 1.93432 1.93625 1.88788 1.88880 1.90146 0.01919 -3.11164 1.49023 -2.69187 -0.64871 3.13020 -0.01335 -0.00562 3.13402 3.10226 -0.03077 -0.04472 3.10543 -3.13593 0.00765 0.01499 -3.12461 -0.02850 3.11936 3.10371 -0.03161 3.09384 -0.02587 -0.02356 3.12270 -3.10067 0.04184 0.00146 3.13650 -0.07502 3.07260 3.13350 -0.00206 0.04292 -3.10330 -3.10066 0.03631 -1.87548 2.30358 0.21779 1.24567 -0.85846 -2.94426 -3.08094 0.05139 0.08201 -3.06885 -0.06362 3.07703 3.08260 -0.05993 -3.01760 0.13507 -0.87541 2.27725 1.16889 -1.96163 3.06326 -1.13687 0.97786 1.05587 3.13892 -1.02953 -1.11251 0.97054 3.08527</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">0.000149 0.000020 0.005601 0.001264</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">-2.906356e-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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 13 13 13 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">17 18 14 15 17 10 14 22 10 16 23 11 12 15 16 16 26 27 12 13 14 15 17 20 21 19 24 25 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3928 1.4979 1.2633 1.256 1.251 1.3798 1.434 1.0265 1.3917 1.4187 1.0229 1.3305 1.3875 1.4324 1.3165 1.3798 1.0165 1.0178 1.4065 1.5064 1.4803 1.4989 1.5297 1.1047 1.1033 1.531 1.1016 1.1041 1.106 1.1028 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">17 10 10 14 10 10 16 11 15 16 16 26 5 5 6 7 7 13 7 7 10 11 11 11 17 17 20 2 2 5 3 3 8 6 6 8 1 1 4 1 1 1 19 19 24 18 18 18 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">18 14 22 22 16 23 23 12 16 26 27 27 6 12 12 13 14 14 10 15 15 17 20 21 20 21 21 5 11 11 8 12 12 8 9 9 4 13 13 19 24 25 24 25 25 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">116.4615 123.2766 122.0435 114.6792 118.0639 120.6818 121.2513 120.6667 121.8041 124.2459 115.962 119.6767 119.6043 119.3915 121.0041 119.5376 123.5633 116.8862 120.1707 120.3353 119.4937 111.4772 111.5444 108.9993 107.7892 108.6576 108.2799 120.1586 126.9937 112.8459 121.0146 123.3878 115.5975 123.9439 115.7242 120.3307 124.0256 109.6571 126.3141 110.7184 103.4543 108.3954 112.2002 111.457 110.2748 109.6508 110.8285 110.9399 108.1683 108.224 108.948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">18 18 17 17 17 14 14 22 22 10 10 22 22 16 16 23 23 10 10 23 23 12 12 11 11 16 16 15 15 26 26 27 27 5 5 6 6 7 7 7 14 14 14 7 7 13 13 7 7 10 10 11 11 20 20 21 21 1 1 1 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">17 17 18 18 18 10 10 10 10 14 14 14 14 10 10 10 10 16 16 16 16 11 11 12 12 15 15 16 16 16 16 16 16 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">4 13 19 24 25 6 12 6 12 2 11 2 11 5 12 5 12 8 9 8 9 13 14 10 15 3 12 6 9 6 8 6 8 7 15 7 15 17 20 21 17 20 21 2 5 2 5 3 8 3 8 1 4 1 4 1 4 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">1.0747 -178.3072 85.3857 -154.2262 -37.1581 179.3678 -0.7453 -0.3157 179.5712 177.7618 -1.7702 -2.5335 177.9345 -179.6459 0.4691 0.968 -178.917 -1.6766 178.7011 177.7058 -1.9165 177.193 -1.4621 -1.3561 178.8789 -177.6312 2.4418 0.0872 179.693 -4.3989 175.9641 179.5313 -0.1058 2.4461 -177.787 -177.6686 2.0983 -107.4486 132.0 12.4893 71.2949 -49.2565 -168.7672 -176.5623 2.9312 4.7497 -175.7569 -3.6468 176.2783 176.5866 -3.4882 -172.9084 7.7273 -50.1785 130.4572 66.9521 -112.4122 175.5403 -65.1132 56.0553 60.5144 179.8608 -58.9707 -63.7172 55.6293</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.402926"
                                 y3="-0.174103"
                                 z3="0.560678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.875759"
                                 y3="-3.136523"
                                 z3="0.061474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.669988"
                                 y3="2.491555"
                                 z3="1.407302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.904796"
                                 y3="-0.432356"
                                 z3="-1.121366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.041659"
                                 y3="-1.981869"
                                 z3="-0.288726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.097661"
                                 y3="-0.7620"
                                 z3="-0.635931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.088182"
                                 y3="0.266374"
                                 z3="0.981982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.336814"
                                 y3="1.496104"
                                 z3="0.201561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.180777"
                                 y3="0.409799"
                                 z3="-0.856814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.791481"
                                 y3="-0.819591"
                                 z3="-0.123263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.819769"
                                 y3="-0.804338"
                                 z3="0.811932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.223848"
                                 y3="0.279436"
                                 z3="0.546766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.259304"
                                 y3="-0.796006"
                                 z3="1.225584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.331151"
                                 y3="-2.069094"
                                 z3="0.19315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.016002"
                                 y3="1.520471"
                                 z3="0.795993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.838122"
                                 y3="0.463543"
                                 z3="-0.415002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.155663"
                                 y3="-0.454438"
                                 z3="0.058422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.453364"
                                 y3="0.218511"
                                 z3="-0.382201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.248812"
                                 y3="1.656707"
                                 z3="-0.806641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.56278"
                                 y3="-1.78462"
                                 z3="1.64638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.427616"
                                 y3="-0.060853"
                                 z3="2.0536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.424989"
                                 y3="-2.799399"
                                 z3="-0.773712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.548787"
                                 y3="-1.59008"
                                 z3="-1.02259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.353413"
                                 y3="0.068854"
                                 z3="0.241953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.440051"
                                 y3="-0.484928"
                                 z3="-1.233454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.336404"
                                 y3="0.076273"
                                 z3="-1.801788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.707276"
                                 y3="1.268518"
                                 z3="-0.670261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.099516"
                                 y3="2.029986"
                                 z3="-1.388431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.348511"
                                 y3="1.764185"
                                 z3="-1.431278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.118294"
                                 y3="2.31928"
                                 z3="0.059382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H11N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O4/c1-2-19-5(16)3-4-8(17)13-7-6(12-4)9(18)15-10(11)14-7/h13-14H,2-3,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,13,11,17,12,10,14,15,16,9,7,5,6,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.2,16.1,17.1,18.1/rA:30OO1O1O1NNN2N2NC3C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s7s10;s11;s2s5s11;s3s8s12;s6s8s9;s1s4s13;s1;s18;s13;s13;s5;s6;s18;s18;s9;s9;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                                 x3="-0.102811"
                                 y3="0.414916"
                                 z3="1.063593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.672077"
                                 y3="1.344331"
                                 z3="0.335109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.277254"
                                 y3="0.204517"
                                 z3="-0.928289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.851958"
                                 y3="-0.744771"
                                 z3="-0.144991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.746329"
                                 y3="-0.578074"
                                 z3="0.812347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.413317"
                                 y3="0.356848"
                                 z3="0.611534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.179912"
                                 y3="-0.460494"
                                 z3="1.259944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.372654"
                                 y3="-1.80874"
                                 z3="0.079412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.370552"
                                 y3="1.468172"
                                 z3="0.920256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.012608"
                                 y3="0.295358"
                                 z3="-0.383868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.118974"
                                 y3="-0.225327"
                                 z3="0.075494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.493993"
                                 y3="-0.032839"
                                 z3="-0.528617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.755504"
                                 y3="1.467591"
                                 z3="-0.684012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.517867"
                                 y3="-1.373157"
                                 z3="1.782553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.270141"
                                 y3="0.390559"
                                 z3="1.956323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.261567"
                                 y3="-2.614286"
                                 z3="-0.930311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.467462"
                                 y3="-1.609424"
                                 z3="-1.183476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.372322"
                                 y3="-0.570054"
                                 z3="-0.136828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.161332"
                                 y3="-0.485411"
                                 z3="-1.479183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.584169"
                                 y3="-0.547283"
                                 z3="-1.539684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.902656"
                                 y3="0.983933"
                                 z3="-0.73493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.589111"
                                 y3="1.628385"
                                 z3="-1.39285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.863832"
                                 y3="1.982158"
                                 z3="-1.079386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.032161"
                                 y3="1.921947"
                                 z3="0.282906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H11N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O4/c1-2-19-5(16)3-4-8(17)13-7-6(12-4)9(18)15-10(11)14-7/h13-14H,2-3,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,13,11,17,12,10,14,15,16,9,7,5,6,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.2,16.1,17.1,18.1/rA:30OO1O1O1NNN2N2NC3C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s7s10;s11;s2s5s11;s3s8s12;s6s8s9;s1s4s13;s1;s18;s13;s13;s5;s6;s18;s18;s9;s9;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.237723 0.000000 7.159034 6.406805 0.000000 2.335533 3.411778 6.093784 0.000000 5.700156 2.339276 4.827968 4.225050 0.000000 7.695003 4.734200 4.118928 5.997612 2.395388 0.000000 4.631266 3.651991 2.895514 3.630987 2.781484 3.698335 0.000000 8.277145 6.351434 2.341580 6.744908 4.191611 2.414916 3.759543 0.000000 9.836569 7.103914 4.680512 8.059916 4.765067 2.369824 5.548578 2.339218 0.000000 6.344277 3.609180 3.670214 4.787065 1.379785 1.391704 2.421790 2.812059 3.639691 0.000000 3.719668 2.457164 4.224297 2.853978 2.428160 4.165411 1.330485 4.842076 6.318688 2.774055 0.000000 5.890793 4.118724 2.428164 4.544140 2.405618 2.435512 1.387500 2.480630 4.162243 1.406521 2.361880 0.000000 2.390236 2.942379 5.172180 2.484294 3.805532 5.669758 2.452696 6.193422 7.799995 4.279092 1.506429 3.741628 0.000000 4.366831 1.263251 5.157898 3.234496 1.433970 3.734744 2.477766 5.134889 6.081951 2.476143 1.480326 2.857030 2.545113 0.000000 7.045796 5.616472 1.255951 5.725070 3.774047 2.863875 2.504505 1.432376 3.669177 2.510141 3.730109 1.498882 4.953975 4.355497 0.000000 8.520851 5.993187 3.536734 6.835493 3.677219 1.418709 4.170846 1.316524 1.379846 2.409842 4.984104 2.784047 6.451413 4.885937 2.402620 0.000000 1.392758 3.286501 6.050917 1.251010 4.413583 6.335081 3.430182 6.974926 8.466935 5.002860 2.509348 4.600862 1.529726 3.170092 5.806588 7.165305 0.000000 1.497906 5.209780 8.257739 2.777032 6.711553 8.677182 5.836080 9.309106 10.781273 7.390333 4.963445 7.011615 3.790115 5.454506 8.136544 9.513366 2.458194 0.000000 2.492011 6.343960 8.228220 3.346734 7.489089 9.187925 6.203394 9.483305 11.107510 7.940943 5.613882 7.369138 4.503481 6.347617 8.282902 9.842776 3.223990 1.530956 0.000000 2.552512 2.788261 5.980923 3.209462 4.140080 6.192349 3.253008 6.913410 8.402477 4.817226 2.170669 4.451788 1.104666 2.773510 5.719558 7.079860 2.143104 3.999411 4.963476 0.000000 2.695866 4.003362 4.821426 3.129785 4.563578 6.128411 2.535441 6.232813 8.082002 4.764052 2.137506 3.921410 1.103348 3.458347 4.875522 6.705109 2.153450 4.092361 4.503235 1.789485 0.000000 6.327020 2.502705 5.741097 4.814518 1.026483 2.633945 3.807155 4.804424 4.906261 2.111960 3.348830 3.350814 4.613004 2.083056 4.617457 4.041392 5.089981 7.243122 8.121679 4.814992 5.462115 0.000000 8.196048 4.842069 5.140314 6.449784 2.614983 1.022885 4.524174 3.327557 2.575044 2.106164 4.775251 3.362707 6.259646 4.047357 3.885936 2.136528 6.847033 9.122617 9.735532 6.684108 6.839470 2.437173 0.000000 2.055515 5.724859 9.147366 3.766165 7.459242 9.537287 6.658718 10.236090 11.702094 8.226140 5.705506 7.876254 4.420326 6.130018 9.039339 10.423855 3.278444 1.101617 2.198152 4.380163 4.704461 7.942592 9.949729 0.000000 2.122876 4.864030 8.411126 2.460326 6.374309 8.357202 5.915023 9.201561 10.475856 7.143779 4.975133 6.950289 4.048741 5.206905 8.142670 9.272027 2.579901 1.104110 2.190789 4.291261 4.574823 6.788741 8.706718 1.809855 0.000000 10.236223 7.199993 5.606144 8.391220 4.902941 2.605916 6.143954 3.278589 1.016467 3.989181 6.753385 4.779247 8.253872 6.300515 4.521139 2.125031 8.857605 11.136094 11.549030 8.795585 8.648225 4.829982 2.394886 12.038530 10.745850 0.000000 10.495474 7.992860 4.737864 8.744326 5.657844 3.281721 6.098907 2.500071 1.017843 4.443489 7.003066 4.728675 8.449485 6.916769 3.930634 2.041975 9.138321 11.443776 11.668300 9.099384 8.624937 5.875803 3.585648 12.387401 11.185916 1.758888 0.000000 3.446165 7.167058 9.217408 4.154560 8.367110 10.063105 7.231074 10.409539 11.960511 8.856674 6.623402 8.347048 5.553536 7.254359 9.254820 10.732728 4.199301 2.169296 1.105986 5.972224 5.603809 8.935734 10.567019 2.541205 2.552281 12.367047 12.525671 0.000000 2.797699 6.164715 7.468344 2.878151 6.990720 8.492105 5.631709 8.675792 10.296818 7.308288 5.204544 6.701004 4.317690 5.990359 7.523235 9.062022 3.041590 2.181894 1.102804 4.995236 4.298366 7.659637 9.073079 3.110907 2.517388 10.759679 10.818150 1.788855 0.000000 2.727818 6.846838 8.237947 4.027226 7.963697 9.620388 6.365414 9.721553 11.503018 8.333896 5.871153 7.615293 4.633623 6.781553 8.439059 10.197440 3.624978 2.183892 1.103589 5.045485 4.392980 8.674548 10.240298 2.549893 3.107841 12.014910 12.014813 1.790119 1.795677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8413337 0.1719564 0.1554961</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= 203 203 203 203 203 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9316 NPrTT= 48637 LenC2= 7859 LenP2D= 25559.</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= 212 RedAO= T EigKep= 1.09D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30.</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">-960.670588466584</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.642457144611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.028131321973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.620950276453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.978493131843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.025900934668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.404950658214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.112495801839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086594867172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.144766654408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032270852568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.149647525738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004880871330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150370782626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000723256888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150531654085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160871458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150562401422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030747338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150564332880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001931458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150461526150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000102806731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150460878138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000648011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150461967912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001089773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150462007390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150462041426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150462044953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150462045055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150462045082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.150462045111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-961.150462045</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.576472482119e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.041127679528e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.725881833200e+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=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   939524096 MDV=   684473780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473780 LenY=   684428395</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=  22578 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">-1.55356308e+00 -1.72160267e+00 -1.69521617e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004181229 -0.001207728 0.019547202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050449998 -0.067639088 -0.003973341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031583948 0.063332080 0.043548699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022835875 -0.000590809 -0.065678610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004795536 0.028161125 0.006719827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004299062 0.016128820 0.008906241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009172494 0.007392232 0.001218036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009498986 0.002295181 -0.000729635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012741085 0.009348215 0.000863460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007172369 -0.008459778 -0.008596488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010679331 -0.020807791 -0.001364892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232512 0.008652626 0.001618448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002572225 -0.000958824 0.020140987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051629975 0.053926071 0.000034853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034735070 -0.063374487 -0.044563492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000586758 -0.016146985 -0.002772714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016754794 -0.003422888 0.053987974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009046555 -0.005110118 0.003038178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003576412 0.009218849 -0.005822478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000981326 0.004008279 -0.006266989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002588599 -0.004272897 -0.010441514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003159569 -0.001872745 0.000831203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002846042 -0.002197343 -0.000019982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002589185 0.002024647 -0.006967392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002368250 0.001343304 -0.001708139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002463384 -0.009572744 -0.007422015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002541883 -0.000022847 0.005591436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005553065 0.000657926 -0.002934346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000872706 -0.001565510 -0.001538728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001612313 0.000733228 0.004754213</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067639088</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020890574</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">-961.172965085351</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172992129914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027044563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172984262251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007867663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172993258932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008996681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172993482309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172993524097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172993527754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172993528038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172993528120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172993528109</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">-961.172993528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.569962612545e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.019579592685e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.715578965117e+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=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   939524096 MDV=   684473780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473780 LenY=   684428395</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=  22578 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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.801284 -18.761438 -18.757896 -18.730178 -14.103142 -14.095763 -14.057545 -14.029540 -14.000669 -10.056617 -10.044812 -10.031375 -10.028798 -10.001586 -9.969785 -9.963227 -9.953019 -9.919255 -9.890351 -1.003695 -0.992369 -0.971571 -0.937156 -0.927380 -0.923311 -0.881241 -0.863385 -0.831578 -0.745625 -0.711926 -0.686690 -0.650314 -0.635998 -0.624757 -0.588031 -0.580562 -0.560192 -0.532549 -0.509240 -0.495142 -0.485845 -0.478726 -0.464324 -0.459033 -0.447706 -0.423194 -0.411000 -0.406781 -0.389431 -0.385239 -0.373901 -0.367069 -0.359199 -0.349267 -0.346978 -0.344291 -0.327381 -0.318247 -0.311783 -0.290231 -0.280624 -0.258468 -0.252696 -0.236151 -0.232167 -0.227018 -0.214135 -0.211732 -0.195877 -0.107272 -0.072696 -0.050667 -0.040651 -0.015669 0.013999 0.017707 0.045364 0.056981 0.061480 0.090778 0.094113 0.101824 0.108350 0.118768 0.133112 0.137555 0.151553 0.157795 0.161746 0.165864 0.170006 0.174072 0.184509 0.195031 0.198052 0.198734 0.207282 0.215138 0.217572 0.219848 0.243651 0.252001 0.257565 0.261422 0.268278 0.270937 0.279589 0.291279 0.295567 0.297519 0.308334 0.316098 0.319694 0.324141 0.334843 0.347791 0.352918 0.364122 0.371125 0.374040 0.385226 0.390076 0.403073 0.406932 0.419494 0.430358 0.451366 0.458301 0.465094 0.473074 0.477124 0.495393 0.498691 0.511366 0.529864 0.534028 0.546141 0.550523 0.558374 0.561218 0.582791 0.635220 0.640921 0.661555 0.672106 0.693069 0.702887 0.709820 0.731515 0.743706 0.749627 0.776669 0.779159 0.796279 0.807408 0.822775 0.826971 0.840117 0.850315 0.855917 0.877913 0.884760 0.890641 0.899077 0.908563 0.926386 0.931467 0.951199 0.969003 0.990385 1.001091 1.017094 1.050303 1.061283 1.070307 1.084643 1.087004 1.094476 1.115266 1.126489 1.153634 1.173573 1.257172 1.266157 1.343987 1.383172 1.410379 1.423647 1.509356 1.671237 1.719471 1.724290 1.733671 22.282328 22.365992 22.399660 22.456369 22.489165 22.533451 22.570700 22.616002 22.638348 22.653270 31.393061 31.426220 31.463801 31.518282 31.539363 41.509029 41.538882 41.562006 41.576963</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.115797 29.117179 29.116945 29.116980 22.044465 22.043781 22.046142 22.045004 22.044961 15.959432 15.955727 15.956419 15.957697 15.956695 15.954719 15.953582 15.959759 15.953907 15.956892 2.482309 2.017400 2.213560 2.532685 2.811992 2.122533 2.024534 2.129551 2.094882 1.790322 1.654743 1.605025 1.737738 1.682828 1.884675 1.552550 1.607612 1.647114 1.682891 1.581394 1.763678 1.705966 1.774965 1.533311 1.294115 1.337859 1.486669 1.372980 1.667061 1.834253 1.665785 1.980126 1.475169 1.429108 1.462861 2.439700 1.398263 1.419079 1.576100 1.571343 1.897086 1.941064 2.176659 2.338643 2.028582 1.914416 2.393555 2.056885 2.048300 2.402126 1.980556 2.050445 2.069242 2.275607 1.281873 1.955809 1.679319 1.623322 2.196886 1.938398 2.407694 1.375389 1.706787 1.152325 1.277691 1.814637 1.880543 2.279286 1.552686 1.691766 1.764019 1.520612 1.434002 1.565173 1.264640 1.564903 1.742921 1.754332 1.649026 1.464807 1.669305 1.736699 1.840228 1.571601 1.306286 1.338375 1.949217 1.449355 1.800317 2.079134 1.466580 1.821219 1.580897 2.467114 1.449439 2.201092 2.055246 1.720079 2.206039 1.487695 2.334917 2.136216 2.328376 2.637509 2.002225 2.528865 2.385218 2.463829 2.801447 1.951924 2.010829 2.372681 2.721357 2.124623 1.837058 2.798233 2.587264 2.493383 2.342218 3.503458 2.089942 2.674445 2.197385 2.353699 2.244466 2.274650 2.236863 2.345436 2.674086 2.730255 2.780933 2.643621 2.687012 2.605463 2.708569 2.652627 2.592787 2.560720 2.858291 2.683192 2.713512 2.728844 2.764946 2.684164 2.850609 2.706230 2.770485 2.642570 2.771272 2.749929 2.854354 2.761335 2.820376 2.650935 2.741647 2.886999 2.706448 2.625332 2.591433 2.605049 2.696557 2.996163 2.853864 2.897255 3.314543 3.600756 3.285660 3.606098 4.011374 4.190431 5.062860 5.175519 5.313342 5.201121 57.408443 57.412260 57.399983 57.404133 57.406501 57.400421 57.397626 57.380598 57.390303 57.385143 80.072326 80.074092 80.073474 80.071842 80.066664 105.849292 105.841809 105.842189 105.842772</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.569962612545D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3162.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T16:34:18.000+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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.251391 -0.175410 -0.137800 -0.207759 -0.437556 -0.464404 0.130173 -0.025463 -0.595175 0.398108 0.016206 -0.156306 -0.655478 0.098322 0.004475 0.121268 0.283097 -0.263551 -0.682086 0.274560 0.282677 0.329041 0.312860 0.220445 0.226229 0.300607 0.342712 0.220717 0.257855 0.233029</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <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">11  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">12  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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13242 0.85927 0.95231 0.89777 0.98620 1.25001 1.17635 0.15469 0.47012 0.38075 1.13253 0.85915 0.97589 0.85639 1.18633 1.08811 1.09853 0.36043 0.27912 0.38525 1.13255 0.85912 0.97977 0.85933 1.28523 1.06846 1.01060 0.41519 0.27288 0.30771 1.13253 0.85915 0.97551 0.85931 1.28511 1.02166 1.07061 0.43980 0.37021 0.22913 1.15918 0.83104 0.82984 0.74883 1.00006 1.01429 1.10066 0.14083 0.19688 0.38661 1.15907 0.83121 0.82130 0.73300 0.98765 1.02141 1.13343 0.15708 0.22270 0.38996 1.15979 0.83020 0.89430 0.75450 0.93947 1.07345 0.90072 -0.08295 0.17860 0.25192 1.15967 0.83042 0.88022 0.71355 1.02116 1.01745 0.92103 0.15746 0.16153 0.16752 1.15904 0.83139 0.81884 0.73076 0.98018 1.05291 1.12711 0.22988 0.28711 0.40302 1.17435 0.81410 0.77544 0.16078 0.81849 0.89326 0.85488 -0.08324 0.05090 0.13354 1.17439 0.81407 0.76685 0.39964 0.90853 0.84729 0.80866 -0.08641 0.13153 0.18666 1.17422 0.81416 0.75306 0.40391 0.86939 0.89374 0.86728 0.07967 0.08165 0.20675 1.17417 0.81411 0.72324 0.73199 0.85799 0.96347 0.89716 0.08832 0.21433 0.15828 1.17453 0.81398 0.79115 0.23430 0.80063 0.89432 0.79700 0.10975 0.12566 0.17111 1.17450 0.81401 0.78824 0.28063 0.85031 0.85746 0.79133 0.17260 0.14129 0.13065 1.17443 0.81442 0.78407 0.16423 0.84013 0.85083 0.84050 0.04660 0.18427 0.13095 1.17468 0.81399 0.80886 0.23504 0.81744 0.72087 0.88453 0.03312 0.16786 0.05746 1.17445 0.81421 0.75139 0.60503 0.80619 0.92113 0.84491 0.11485 0.09627 0.13325 1.17423 0.81441 0.72794 0.67468 0.93116 0.85740 0.93026 0.22389 0.10970 0.21893 0.50126 0.23040 0.50152 0.21390 0.48480 0.18477 0.49076 0.20317 0.51603 0.25969 0.51035 0.25483 0.49250 0.19294 0.48132 0.15468 0.50703 0.27720 0.50822 0.23981 0.50856 0.26286</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.259883 -0.221733 -0.190841 -0.243030 -0.408217 -0.456809 0.100010 -0.030023 -0.620243 0.407489 0.048791 -0.143848 -0.623072 0.087583 -0.001016 0.169572 0.286154 -0.261689 -0.662598 0.268342 0.284582 0.330427 0.306064 0.224276 0.234823 0.314567 0.363997 0.215772 0.251973 0.228579</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">-1.80185653e+00 -2.31318892e+00 -1.92378453e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5799 -5.8795 -4.8898</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.9137</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.3551 -123.2751 -111.6795</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">27.3476 20.4105 -4.1703</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">37.4148 -24.5052 -12.9096 27.3476 20.4105 -4.1703</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-123.9382 5.0643 -39.9606 -18.8455 -29.9974 -117.6770 -23.2179 -15.7593 -41.2033 -0.9155</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5070.3735 -1292.2556 -544.5546 292.4228 311.0409 290.8340 -126.4824 87.7526 -104.7788 -1387.5816 -1221.7226 -294.3258 -19.1532 99.4986 91.5288</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">-961.1729935</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.768E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.892E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">27.8170133,-18.2190342,-9.5979792,20.3322908,15.1747051,-3.1005297</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11N5O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8018565 -2.3131889 -1.9237845</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="4.44172331"
                        y3="-0.28281162"
                        z3="0.50770458">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000153272 -0.000019940 -0.000023828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011151 -0.000050764 0.000017835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009323 -0.000042129 0.000007294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012160 -0.000022078 0.000069800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000034833 -0.000056661 0.000014452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000025901 0.000009036 -0.000006144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000029284 0.000066504 0.000012108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010988 0.000005424 0.000003971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000028846 0.000015107 -0.000024917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005545 0.000032801 0.000029394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000031265 -0.000037785 -0.000095520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000027576 -0.000090745 0.000021518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032478 -0.000006073 0.000050438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022626 0.000097021 -0.000015269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006717 0.000109058 -0.000039628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003547 -0.000066573 0.000054267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000135133 0.000019164 -0.000039619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019438 0.000051579 -0.000005053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000014380 -0.000031594 -0.000016399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009527 -0.000000415 -0.000000943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002936 -0.000018762 0.000020468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004583 0.000010142 -0.000010809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016886 0.000016069 -0.000031724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000019055 0.000009054 0.000006167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007349 -0.000011291 -0.000002084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000028559 -0.000022550 -0.000017170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000020801 0.000002065 -0.000008465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004280 0.000021316 0.000009884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003259 0.000004911 0.000007551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002897 0.000008111 0.000012423</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.10540855"
                        y3="-2.81362384"
                        z3="-0.14213353"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.07577499"
                        y3="2.45431848"
                        z3="1.6400025"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.77806057"
                        y3="-0.00090608"
                        z3="-1.10706179"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.982495"
                        y3="-1.78798744"
                        z3="-0.38900042"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.14852502"
                        y3="-0.79844593"
                        z3="-0.64785696"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.10281067"
                        y3="0.41491607"
                        z3="1.06359253"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.67207663"
                        y3="1.344331"
                        z3="0.33510874"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.27725387"
                        y3="0.20451747"
                        z3="-0.92828894"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.85195827"
                        y3="-0.74477085"
                        z3="-0.14499094"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.74632882"
                        y3="-0.57807374"
                        z3="0.81234742"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.41331727"
                        y3="0.35684843"
                        z3="0.61153416"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.17991171"
                        y3="-0.46049445"
                        z3="1.25994363"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.37265397"
                        y3="-1.80873979"
                        z3="0.07941245"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.37055217"
                        y3="1.46817218"
                        z3="0.9202563"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.01260811"
                        y3="0.2953575"
                        z3="-0.38386845"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.11897399"
                        y3="-0.22532688"
                        z3="0.07549425"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.49399338"
                        y3="-0.03283927"
                        z3="-0.52861701"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.75550415"
                        y3="1.46759136"
                        z3="-0.68401245"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.51786678"
                        y3="-1.37315726"
                        z3="1.78255271"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.27014069"
                        y3="0.39055866"
                        z3="1.95632277"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.26156701"
                        y3="-2.614286"
                        z3="-0.9303109"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.46746168"
                        y3="-1.6094244"
                        z3="-1.18347591"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.37232219"
                        y3="-0.57005415"
                        z3="-0.13682829"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.1613322"
                        y3="-0.48541138"
                        z3="-1.4791825"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.58416932"
                        y3="-0.54728301"
                        z3="-1.5396835"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.90265607"
                        y3="0.98393308"
                        z3="-0.73492957"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.58911104"
                        y3="1.62838475"
                        z3="-1.39284952"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.86383227"
                        y3="1.98215801"
                        z3="-1.07938588"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.03216145"
                        y3="1.92194709"
                        z3="0.28290552"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11N5O4/c1-2-19-5(16)3-4-8(17)13-7-6(12-4)9(18)15-10(11)14-7/h13-14H,2-3,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,13,11,17,12,10,14,15,16,9,7,5,6,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.2,16.1,17.1,18.1/rA:30OO1O1O1NNN2N2NC3C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s7s10;s11;s2s5s11;s3s8s12;s6s8s9;s1s4s13;s1;s18;s13;s13;s5;s6;s18;s18;s9;s9;s19;s19;s19;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235276</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11N5O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.44172"
                        y3="-0.28281"
                        z3="0.50771"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.10541"
                        y3="-2.81362"
                        z3="-0.14213"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.07578"
                        y3="2.45432"
                        z3="1.6400"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.77806"
                        y3="-0.00091"
                        z3="-1.10706"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.9825"
                        y3="-1.78799"
                        z3="-0.3890"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.14853"
                        y3="-0.79845"
                        z3="-0.64786"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.10281"
                        y3="0.41492"
                        z3="1.06359"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.67208"
                        y3="1.34433"
                        z3="0.33511"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.27725"
                        y3="0.20452"
                        z3="-0.92829"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.85196"
                        y3="-0.74477"
                        z3="-0.14499"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.74633"
                        y3="-0.57807"
                        z3="0.81235"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.41332"
                        y3="0.35685"
                        z3="0.61153"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.17991"
                        y3="-0.46049"
                        z3="1.25994"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.37265"
                        y3="-1.80874"
                        z3="0.07941"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.37055"
                        y3="1.46817"
                        z3="0.92026"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.01261"
                        y3="0.29536"
                        z3="-0.38387"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.11897"
                        y3="-0.22533"
                        z3="0.07549"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.49399"
                        y3="-0.03284"
                        z3="-0.52862"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.7555"
                        y3="1.46759"
                        z3="-0.68401"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.51787"
                        y3="-1.37316"
                        z3="1.78255"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.27014"
                        y3="0.39056"
                        z3="1.95632"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.26157"
                        y3="-2.61429"
                        z3="-0.93031"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.46746"
                        y3="-1.60942"
                        z3="-1.18348"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.37232"
                        y3="-0.57005"
                        z3="-0.13683"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.16133"
                        y3="-0.48541"
                        z3="-1.47918"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.58417"
                        y3="-0.54728"
                        z3="-1.53968"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.90266"
                        y3="0.98393"
                        z3="-0.73493"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.58911"
                        y3="1.62839"
                        z3="-1.39285"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.86383"
                        y3="1.98216"
                        z3="-1.07939"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.03216"
                        y3="1.92195"
                        z3="0.28291"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C10H11N5O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13809999999984</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/C10H11N5O4/c1-2-19-5(16)3-4-8(17)13-7-6(12-4)9(18)15-10(11)14-7/h13-14H,2-3,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,13,11,17,12,10,14,15,16,9,7,5,6,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.2,16.1,17.1,18.1/rA:30OO1O1O1NNN2N2NC3C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s7s10;s11;s2s5s11;s3s8s12;s6s8s9;s1s4s13;s1;s18;s13;s13;s5;s6;s18;s18;s9;s9;s19;s19;s19;/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-21379.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=000235276-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000235276</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000198 0.000049 0.054027 0.017370</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.860162e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1385.8313835370</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">500</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="4.441723"
                                 y3="-0.282812"
                                 z3="0.507705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.105409"
                                 y3="-2.813624"
                                 z3="-0.142134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.075775"
                                 y3="2.454318"
                                 z3="1.640002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.778061"
                                 y3="-0.000906"
                                 z3="-1.107062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.982495"
                                 y3="-1.787987"
                                 z3="-0.3890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.148525"
                                 y3="-0.798446"
                                 z3="-0.647857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.102811"
                                 y3="0.414916"
                                 z3="1.063593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.672077"
                                 y3="1.344331"
                                 z3="0.335109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.277254"
                                 y3="0.204517"
                                 z3="-0.928289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.851958"
                                 y3="-0.744771"
                                 z3="-0.144991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.746329"
                                 y3="-0.578074"
                                 z3="0.812347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.413317"
                                 y3="0.356848"
                                 z3="0.611534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.179912"
                                 y3="-0.460494"
                                 z3="1.259944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.372654"
                                 y3="-1.80874"
                                 z3="0.079412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.370552"
                                 y3="1.468172"
                                 z3="0.920256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.012608"
                                 y3="0.295358"
                                 z3="-0.383868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.118974"
                                 y3="-0.225327"
                                 z3="0.075494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.493993"
                                 y3="-0.032839"
                                 z3="-0.528617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.755504"
                                 y3="1.467591"
                                 z3="-0.684012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.517867"
                                 y3="-1.373157"
                                 z3="1.782553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.270141"
                                 y3="0.390559"
                                 z3="1.956323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.261567"
                                 y3="-2.614286"
                                 z3="-0.930311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.467462"
                                 y3="-1.609424"
                                 z3="-1.183476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.372322"
                                 y3="-0.570054"
                                 z3="-0.136828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.161332"
                                 y3="-0.485411"
                                 z3="-1.479183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.584169"
                                 y3="-0.547283"
                                 z3="-1.539684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.902656"
                                 y3="0.983933"
                                 z3="-0.73493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.589111"
                                 y3="1.628385"
                                 z3="-1.39285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.863832"
                                 y3="1.982158"
                                 z3="-1.079386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.032161"
                                 y3="1.921947"
                                 z3="0.282906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H11N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O4/c1-2-19-5(16)3-4-8(17)13-7-6(12-4)9(18)15-10(11)14-7/h13-14H,2-3,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,13,11,17,12,10,14,15,16,9,7,5,6,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.2,16.1,17.1,18.1/rA:30OO1O1O1NNN2N2NC3C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s7s10;s11;s2s5s11;s3s8s12;s6s8s9;s1s4s13;s1;s18;s13;s13;s5;s6;s18;s18;s9;s9;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.237722 0.000000 7.159033 6.406805 0.000000 2.335533 3.411779 6.093784 0.000000 5.700155 2.339277 4.827967 4.225051 0.000000 7.695003 4.734200 4.118928 5.997613 2.395388 0.000000 4.631266 3.651992 2.895513 3.630988 2.781484 3.698335 0.000000 8.277145 6.351435 2.341580 6.744909 4.191611 2.414917 3.759543 0.000000 9.836569 7.103915 4.680512 8.059917 4.765067 2.369824 5.548578 2.339219 0.000000 6.344276 3.609180 3.670213 4.787065 1.379785 1.391704 2.421790 2.812059 3.639692 0.000000 3.719667 2.457164 4.224297 2.853978 2.428159 4.165411 1.330486 4.842077 6.318688 2.774055 0.000000 5.890793 4.118724 2.428163 4.544140 2.405617 2.435512 1.387500 2.480631 4.162243 1.406521 2.361880 0.000000 2.390235 2.942380 5.172180 2.484295 3.805532 5.669758 2.452697 6.193423 7.799995 4.279092 1.506429 3.741628 0.000000 4.366831 1.263252 5.157898 3.234496 1.433970 3.734744 2.477766 5.134889 6.081951 2.476143 1.480326 2.857030 2.545114 0.000000 7.045795 5.616472 1.255951 5.725070 3.774046 2.863875 2.504505 1.432376 3.669177 2.510141 3.730109 1.498883 4.953974 4.355497 0.000000 8.520851 5.993188 3.536733 6.835493 3.677219 1.418710 4.170845 1.316523 1.379846 2.409842 4.984104 2.784047 6.451413 4.885937 2.402619 0.000000 1.392758 3.286501 6.050917 1.251010 4.413582 6.335081 3.430182 6.974927 8.466935 5.002859 2.509348 4.600862 1.529726 3.170092 5.806587 7.165304 0.000000 1.497906 5.209780 8.257739 2.777032 6.711552 8.677182 5.836080 9.309106 10.781273 7.390332 4.963444 7.011614 3.790115 5.454506 8.136543 9.513366 2.458194 0.000000 2.492011 6.343959 8.228220 3.346733 7.489089 9.187925 6.203394 9.483306 11.107510 7.940942 5.613882 7.369137 4.503480 6.347616 8.282902 9.842775 3.223990 1.530956 0.000000 2.552511 2.788262 5.980922 3.209462 4.140080 6.192349 3.253008 6.913410 8.402478 4.817226 2.170669 4.451787 1.104666 2.773511 5.719558 7.079861 2.143104 3.999411 4.963475 0.000000 2.695866 4.003362 4.821426 3.129785 4.563578 6.128412 2.535441 6.232814 8.082003 4.764052 2.137506 3.921410 1.103348 3.458348 4.875522 6.705109 2.153451 4.092360 4.503235 1.789485 0.000000 6.327020 2.502705 5.741097 4.814519 1.026484 2.633945 3.807156 4.804425 4.906261 2.111960 3.348830 3.350814 4.613005 2.083056 4.617457 4.041393 5.089981 7.243122 8.121679 4.814993 5.462116 0.000000 8.196048 4.842070 5.140313 6.449785 2.614983 1.022885 4.524174 3.327557 2.575044 2.106165 4.775251 3.362707 6.259647 4.047358 3.885936 2.136528 6.847034 9.122617 9.735532 6.684109 6.839471 2.437173 0.000000 2.055515 5.724859 9.147365 3.766165 7.459242 9.537287 6.658718 10.236090 11.702093 8.226140 5.705506 7.876253 4.420325 6.130018 9.039338 10.423854 3.278443 1.101617 2.198152 4.380162 4.704460 7.942592 9.949729 0.000000 2.122877 4.864030 8.411126 2.460325 6.374309 8.357202 5.915023 9.201561 10.475856 7.143779 4.975133 6.950288 4.048741 5.206905 8.142670 9.272027 2.579901 1.104111 2.190788 4.291261 4.574824 6.788741 8.706718 1.809856 0.000000 10.236223 7.199993 5.606143 8.391220 4.902940 2.605916 6.143953 3.278589 1.016466 3.989181 6.753385 4.779247 8.253872 6.300515 4.521139 2.125031 8.857604 11.136094 11.549029 8.795585 8.648225 4.829982 2.394885 12.038530 10.745849 0.000000 10.495473 7.992861 4.737864 8.744326 5.657843 3.281721 6.098907 2.500071 1.017843 4.443490 7.003066 4.728675 8.449485 6.916769 3.930634 2.041975 9.138321 11.443776 11.668299 9.099385 8.624937 5.875803 3.585647 12.387400 11.185916 1.758888 0.000000 3.446166 7.167058 9.217408 4.154560 8.367110 10.063105 7.231075 10.409539 11.960511 8.856674 6.623402 8.347048 5.553536 7.254359 9.254820 10.732728 4.199301 2.169296 1.105987 5.972225 5.603809 8.935734 10.567020 2.541205 2.552281 12.367046 12.525670 0.000000 2.797700 6.164715 7.468343 2.878150 6.990720 8.492105 5.631709 8.675792 10.296818 7.308288 5.204543 6.701003 4.317689 5.990359 7.523235 9.062021 3.041590 2.181894 1.102805 4.995236 4.298366 7.659637 9.073079 3.110907 2.517388 10.759678 10.818150 1.788855 0.000000 2.727818 6.846837 8.237946 4.027225 7.963697 9.620387 6.365414 9.721553 11.503018 8.333895 5.871153 7.615292 4.633622 6.781553 8.439059 10.197439 3.624978 2.183892 1.103589 5.045484 4.392979 8.674547 10.240298 2.549893 3.107841 12.014910 12.014812 1.790120 1.795677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11N5O4</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="-4.270928"
                                 y3="0.096883"
                                 z3="-0.473459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.037893"
                                 y3="-2.64083"
                                 z3="-0.576914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.355959"
                                 y3="2.790102"
                                 z3="-0.761027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.617963"
                                 y3="-0.162774"
                                 z3="1.155959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.083039"
                                 y3="-1.811262"
                                 z3="-0.042424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.280568"
                                 y3="-1.022705"
                                 z3="0.493233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.30261"
                                 y3="0.748953"
                                 z3="-0.799311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.894364"
                                 y3="1.290477"
                                 z3="0.170335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.441052"
                                 y3="-0.226078"
                                 z3="1.053375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.993103"
                                 y3="-0.776394"
                                 z3="0.025681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.585393"
                                 y3="-0.240726"
                                 z3="-0.845983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.604465"
                                 y3="0.512534"
                                 z3="-0.381659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.008105"
                                 y3="0.056109"
                                 z3="-1.24235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.266116"
                                 y3="-1.643826"
                                 z3="-0.49851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.605527"
                                 y3="1.627817"
                                 z3="-0.355784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.187357"
                                 y3="0.06653"
                                 z3="0.556783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.952357"
                                 y3="-0.023727"
                                 z3="-0.041485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.325945"
                                 y3="0.078254"
                                 z3="0.589703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.534136"
                                 y3="1.479279"
                                 z3="1.170745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.372874"
                                 y3="-0.653579"
                                 z3="-2.00627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.058518"
                                 y3="1.074495"
                                 z3="-1.663925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.324963"
                                 y3="-2.768598"
                                 z3="0.238023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.562959"
                                 y3="-1.965282"
                                 z3="0.772693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.218518"
                                 y3="-0.288983"
                                 z3="0.058655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.021782"
                                 y3="-0.641431"
                                 z3="1.369831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.712671"
                                 y3="-1.133392"
                                 z3="1.42244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.096942"
                                 y3="0.55122"
                                 z3="1.093646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.36991"
                                 y3="1.461192"
                                 z3="1.894872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.629105"
                                 y3="1.823297"
                                 z3="1.698712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.782071"
                                 y3="2.203216"
                                 z3="0.375538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H11N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O4/c1-2-19-5(16)3-4-8(17)13-7-6(12-4)9(18)15-10(11)14-7/h13-14H,2-3,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,13,11,17,12,10,14,15,16,9,7,5,6,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.2,16.1,17.1,18.1/rA:30OO1O1O1NNN2N2NC3C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s7s10;s11;s2s5s11;s3s8s12;s6s8s9;s1s4s13;s1;s18;s13;s13;s5;s6;s18;s18;s9;s9;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8413338 0.1719564 0.1554961</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= 9316 NPrTT= 48637 LenC2= 7859 LenP2D= 25559.</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= 212 RedAO= T EigKep= 1.09D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30.</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">-960.674780879902</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.296757656557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.378023223345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.539261692443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.242504035886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.097328867351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.558067174908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.097630879887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000302012536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.130958359512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033327479625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172196508258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041238148746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172661972618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000465464360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172886158487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224185869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172958673216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072514729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172967225023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008551807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172981078222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013853199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172980913608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000164614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172981327137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172981400973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172981439240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172981441523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172981441582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172981441616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.172981441612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-961.172981442</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.569962903121e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.019579625074e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.715578969783e+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=259882357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156334 IEndB=      156334 NGot=   939524096 MDV=   684473432</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473432 LenY=   684428047</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=  22578 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523580 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=259735102.</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= 22578 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 5.52D+02 1.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 2.48D+02 3.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 1.16D+00 9.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 1.14D-03 4.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 2.55D-07 4.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 2.27D-11 8.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 7.76D-15 1.82D-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 452 with 93 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 167.43 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">244.033 10.936 158.557 26.878 -12.696 99.688</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">419.724 38.834 387.497 82.533 -52.444 189.830</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">PT1788.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T16:41:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.80130 -18.76144 -18.75789 -18.73018 -14.10314 -14.09576 -14.05754 -14.02954 -14.00067 -10.05661 -10.04482 -10.03138 -10.02880 -10.00159 -9.96979 -9.96323 -9.95302 -9.91925 -9.89035 -1.00370 -0.99237 -0.97157 -0.93716 -0.92738 -0.92331 -0.88124 -0.86338 -0.83158 -0.74563 -0.71193 -0.68669 -0.65031 -0.63600 -0.62476 -0.58803 -0.58056 -0.56019 -0.53255 -0.50924 -0.49514 -0.48584 -0.47873 -0.46432 -0.45903 -0.44770 -0.42320 -0.41100 -0.40678 -0.38943 -0.38524 -0.37390 -0.36707 -0.35920 -0.34927 -0.34698 -0.34429 -0.32738 -0.31825 -0.31178 -0.29023 -0.28062 -0.25847 -0.25270 -0.23615 -0.23217 -0.22702 -0.21413 -0.21173 -0.19588</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.10728 -0.07270 -0.05067 -0.04065 -0.01567 0.01400 0.01771 0.04536 0.05698 0.06148 0.09078 0.09411 0.10182 0.10835 0.11877 0.13311 0.13755 0.15156 0.15779 0.16175 0.16586 0.17002 0.17407 0.18452 0.19504 0.19806 0.19874 0.20728 0.21516 0.21755 0.21986 0.24366 0.25201 0.25756 0.26142 0.26829 0.27095 0.27960 0.29127 0.29558 0.29757 0.30834 0.31610 0.31969 0.32416 0.33484 0.34781 0.35295 0.36415 0.37113 0.37404 0.38522 0.39009 0.40309 0.40693 0.41949 0.43037 0.45136 0.45829 0.46508 0.47305 0.47709 0.49539 0.49870 0.51137 0.52985 0.53405 0.54614 0.55053 0.55837 0.56121 0.58279 0.63524 0.64091 0.66155 0.67213 0.69307 0.70287 0.70981 0.73151 0.74371 0.74963 0.77664 0.77915 0.79627 0.80740 0.82277 0.82697 0.84012 0.85031 0.85593 0.87792 0.88476 0.89063 0.89907 0.90855 0.92641 0.93147 0.95121 0.96902 0.99038 1.00111 1.01709 1.05030 1.06127 1.07030 1.08464 1.08700 1.09448 1.11526 1.12649 1.15361 1.17357 1.25717 1.26617 1.34398 1.38318 1.41039 1.42367 1.50937 1.67122 1.71947 1.72427 1.73367 22.28233 22.36599 22.39966 22.45637 22.48916 22.53345 22.57070 22.61600 22.63835 22.65327 31.39306 31.42622 31.46380 31.51828 31.53937 41.50903 41.53888 41.56201 41.57696</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.259892 -0.221702 -0.190839 -0.243074 -0.408218 -0.456809 0.099907 -0.030000 -0.620291 0.407508 0.048900 -0.143824 -0.623122 0.087531 -0.001004 0.169599 0.286197 -0.261615 -0.662620 0.268349 0.284569 0.330426 0.306059 0.224263 0.234813 0.314569 0.363996 0.215765 0.251974 0.228584</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.259892 -0.221702 -0.190839 -0.243074 -0.077792 -0.150750 0.099907 -0.030000 0.058274 0.407508 0.048900 -0.143824 -0.070204 0.087531 -0.001004 0.169599 0.286197 0.197461 0.033703</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">1.69201223e+00 -2.83706294e+00 1.17739837e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.44032743e+02 1.09358740e+01 1.58556884e+02 2.68775431e+01 -1.26963042e+01 9.96877775e+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">-6.4081 -1.7070 0.0005 0.0008 0.0009 7.1303 16.7616 28.5963 46.2094</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">16.5344 28.5938 46.1999 59.2975 84.6922 98.3635 103.9231 140.0665 192.2504 196.1952 199.9919 213.3977 237.4205 249.4504 275.1155 312.9625 329.0194 381.4157 386.1358 403.8516 439.7362 466.2490 487.5198 514.8810 535.6893 549.4700 564.2309 577.2311 631.4751 650.2025 654.4327 681.7574 688.8770 704.5189 750.7802 757.4627 783.2639 807.2738 809.9177 835.5440 893.9123 933.9792 956.0210 995.0626 1015.3311 1095.4400 1097.1087 1130.1032 1157.4026 1160.3069 1172.2313 1192.5908 1257.6262 1274.9123 1278.1262 1296.9300 1321.8254 1348.0875 1356.3753 1391.3388 1400.1623 1417.3234 1457.6043 1463.8556 1485.3597 1498.9712 1527.7111 1569.6490 1602.0626 1609.1679 1628.3157 1642.4939 1662.7253 2992.9658 3022.9830 3030.4383 3088.0406 3090.9976 3093.9203 3119.9063 3489.6468 3510.4451 3549.2834 3699.7929</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">5.0658 5.5798 4.0386 5.6086 3.9426 4.3209 8.6098 3.7561 2.6584 5.0911 1.5980 2.4337 2.9999 2.0856 3.6929 3.0798 4.9639 6.9176 5.6734 4.1079 5.0807 3.8206 1.3868 4.0981 8.3837 1.1723 5.3874 4.9405 5.6092 7.5285 6.7649 3.3842 7.9651 2.0220 5.1864 4.2270 5.7461 1.6504 4.1797 4.0108 3.6028 3.0368 2.8185 3.1713 2.9509 2.2656 3.7446 3.8086 1.6755 4.4758 1.6302 3.9080 1.8702 2.1429 1.1523 2.8593 2.4354 2.1700 1.3123 1.2328 4.9585 1.1625 1.0916 1.0447 1.0518 6.3872 5.8007 4.1185 1.8059 3.6720 5.3508 8.2386 4.4162 1.0362 1.0600 1.0596 1.0973 1.1003 1.1033 1.1061 1.0775 1.0781 1.0457 1.1052</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0008 0.0027 0.0051 0.0116 0.0167 0.0246 0.0548 0.0434 0.0579 0.1155 0.0377 0.0653 0.0996 0.0765 0.1647 0.1777 0.3166 0.5929 0.4984 0.3947 0.5788 0.4893 0.1942 0.6401 1.4175 0.2085 1.0105 0.9699 1.3178 1.8752 1.7070 0.9267 2.2270 0.5913 1.7224 1.4289 2.0770 0.6337 1.6154 1.6498 1.6962 1.5608 1.5178 1.8501 1.7923 1.6018 2.6556 2.8658 1.3224 3.5503 1.3198 3.2748 1.7428 2.0522 1.1091 2.8337 2.5071 2.3235 1.4225 1.4060 5.7274 1.3759 1.3665 1.3190 1.3673 8.4557 7.9765 5.9785 2.7308 5.6021 8.3588 13.0951 7.1934 5.4687 5.7072 5.7330 6.1650 6.1941 6.2224 6.3436 7.7310 7.8278 7.7614 8.9133</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">1.5456 11.6214 0.4008 1.4555 4.3872 1.0446 2.7408 0.8208 1.4698 3.3744 34.7049 7.9451 7.8075 2.6804 5.0964 22.3571 0.5091 2.1577 15.1657 4.1508 1.6966 35.7498 201.3441 4.4704 4.6504 115.9068 5.3211 11.3399 15.0171 12.0097 15.8668 21.4917 37.4152 67.7493 10.2843 18.7826 25.8782 4.2767 2.3420 18.7497 12.0418 15.3204 15.4768 57.9240 76.3451 63.6673 2.6032 453.2637 19.7869 2.0970 7.2538 32.8412 28.3524 21.4420 1.2074 32.8961 212.1397 20.0699 7.7101 21.4389 343.1980 34.7374 11.7958 13.5315 12.2911 112.6344 35.7814 15.4021 156.4991 517.7774 719.6212 77.3063 358.6416 19.8162 5.2541 30.4468 36.4853 0.9752 0.6728 34.4215 29.5218 11.4910 142.9714 47.6108</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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