<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231430</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.51153"
                        y3="0.75282"
                        z3="-0.05645"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.22054"
                        y3="2.27879"
                        z3="-0.13221"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.86441"
                        y3="-1.34418"
                        z3="0.06036"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.3088"
                        y3="-0.86603"
                        z3="0.0747"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.16972"
                        y3="1.32479"
                        z3="-0.02482"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.47483"
                        y3="-3.07041"
                        z3="0.06853"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.67944"
                        y3="0.00687"
                        z3="-0.01443"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.74458"
                        y3="0.97726"
                        z3="-0.05555"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8629"
                        y3="0.27253"
                        z3="-0.02601"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.10201"
                        y3="2.14102"
                        z3="-0.13191"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.08458"
                        y3="0.48824"
                        z3="-0.00656"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.87753"
                        y3="1.12104"
                        z3="0.45565"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.16577"
                        y3="-1.02231"
                        z3="-0.48123"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.20217"
                        y3="-1.71131"
                        z3="0.08271"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.19744"
                        y3="0.66566"
                        z3="0.46418"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.49173"
                        y3="-1.45811"
                        z3="-0.45816"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.50913"
                        y3="-0.61905"
                        z3="0.00808"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.83216"
                        y3="2.93509"
                        z3="-0.19421"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.64632"
                        y3="2.11498"
                        z3="0.83171"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.37392"
                        y3="-1.68708"
                        z3="-0.8391"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.98808"
                        y3="1.31818"
                        z3="0.83439"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.73184"
                        y3="-2.46215"
                        z3="-0.80873"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.54029"
                        y3="-0.96636"
                        z3="0.0191"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.1070"
                        y3="0.95726"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.03888"
                        y3="2.32283"
                        z3="-0.08989"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.72649"
                        y3="-3.7180"
                        z3="0.26624"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.41661"
                        y3="-3.37857"
                        z3="0.26073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
               </bondArray>
               <formula concise="C11H10N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15789999999993</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/C11H10N6/c12-9-8-10(16-11(13)15-9)17(6-14-8)7-4-2-1-3-5-7/h1-6H,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,10,9,8,11,7,14,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s3;s2s7;s1;s1s2;s4s5s8;s9;s9;s3s4s6;s12;s13;s15s16;s10;s12;s13;s15;s16;s17;s5;s5;s6;s6;/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-24490.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=000231430.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">000231430</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 12 12 13 13 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 9 10 8 10 7 14 11 14 11 24 25 14 26 27 8 11 12 13 18 15 19 16 20 17 21 17 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4059 1.4345 1.4493 1.4052 1.3297 1.3657 1.3874 1.3751 1.3925 1.3703 1.0071 1.0087 1.3863 1.0092 1.0094 1.4415 1.4273 1.4076 1.4055 1.0805 1.3963 1.0876 1.3959 1.0941 1.3984 1.0899 1.3988 1.0903 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">7 7 9 8 7 11 11 11 24 14 14 26 1 1 3 2 2 7 1 1 12 1 1 2 4 4 5 9 9 15 9 9 16 3 3 4 12 12 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">9 10 10 10 14 14 24 25 25 26 27 27 3 8 8 7 11 11 12 13 13 2 18 18 5 8 8 15 19 19 16 20 20 4 6 6 17 21 21 17 22 22 16 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">128.2973 105.6881 126.0139 105.959 113.157 117.9411 120.9236 120.1447 118.9096 118.7679 118.7432 117.3006 129.8854 105.5401 124.5727 110.4585 132.0174 117.5229 118.9783 120.3016 120.7181 112.3519 121.0621 126.5798 118.223 119.5076 122.2664 119.1357 121.0623 119.7964 119.1388 120.6464 120.2112 127.2674 116.6744 116.0236 120.5512 119.5086 119.9396 120.6064 119.4319 119.9617 119.8464 120.0749 120.0784</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">9 9 10 10 7 7 10 10 7 7 9 9 10 10 8 8 14 14 7 7 14 14 11 11 24 24 25 25 26 26 27 27 1 1 3 3 2 2 7 7 1 1 13 13 1 1 12 12 9 9 19 19 9 9 20 20 12 12 21 21 13 13 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 7 7 7 9 9 9 9 10 10 10 10 8 8 10 10 7 7 14 14 11 11 14 14 11 11 11 11 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">3 8 3 8 12 13 12 13 2 18 2 18 7 11 1 18 1 8 4 6 5 8 3 6 4 8 4 8 3 4 3 4 2 11 2 11 4 5 4 5 15 19 15 19 16 20 16 20 17 21 17 21 17 22 17 22 16 23 16 23 15 23 15 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">0.2445 -179.2698 179.9596 0.4453 154.5541 -25.9509 -25.1068 154.3882 -0.2718 178.8794 179.4517 -1.397 0.3297 -179.2607 -0.0351 -179.1297 -179.9475 -0.5158 1.9021 -175.8607 -179.5275 1.0809 -2.2487 175.5266 1.3306 -179.2956 179.6014 -1.0248 -14.5728 167.4084 -168.4552 13.5261 -0.4952 179.1617 179.9574 -0.3857 179.6578 0.2917 0.0905 -179.2756 178.8519 -2.0084 -0.6409 178.4987 -179.1077 1.5833 0.3785 -178.9306 0.3734 -179.9066 -178.7774 0.9427 0.1553 -179.9077 179.4675 -0.5955 0.1508 179.94 -179.5681 0.2211 -0.4199 179.7909 179.6434 -0.1458</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6767 LenP2D= 22735.</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= 190 RedAO= T EigKep= 8.63D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 10 out of a maximum of 148</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="75">0.00254 0.00858 0.01296 0.01644 0.01690 0.01696 0.01850 0.01872 0.01886 0.01912 0.01965 0.02030 0.02075 0.02079 0.02085 0.02090 0.02105 0.02118 0.02121 0.02126 0.02131 0.02268 0.04868 0.05003 0.13095 0.15558 0.15987 0.15999 0.16000 0.16001 0.16003 0.16010 0.16027 0.16533 0.21931 0.21999 0.23229 0.23527 0.24460 0.24843 0.24998 0.25007 0.25221 0.25303 0.27423 0.31837 0.34253 0.34794 0.34850 0.35028 0.35199 0.35699 0.36193 0.36936 0.40057 0.40410 0.41177 0.41702 0.42859 0.44622 0.45357 0.45486 0.45828 0.46012 0.46097 0.46179 0.46278 0.46691 0.47949 0.49103 0.49923 0.50958 0.52263 0.54657 0.59719</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.40593313D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00172671 0.00000155 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000084 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">2.66916 2.71115 2.68439 2.65946 2.52980 2.57202 2.60241 2.58066 2.60715 2.58974 1.92228 1.92305 2.60458 1.91914 1.91909 2.68418 2.69523 2.68104 2.67947 2.05272 2.66514 2.06864 2.66608 2.06432 2.67174 2.07025 2.67163 2.07048 2.06956 2.23972 1.84533 2.19813 1.81850 1.95697 2.05856 2.08267 2.08548 2.11504 2.08174 2.07619 2.12505 2.25329 1.83398 2.19589 1.94772 2.29603 2.03944 2.09080 2.09923 2.09315 1.97915 2.12777 2.17538 2.07926 2.08501 2.11891 2.09251 2.10503 2.08539 2.08613 2.08113 2.11570 2.23044 2.03375 2.01899 2.10296 2.08318 2.09698 2.10939 2.07941 2.09439 2.08198 2.09939 2.10178 0.00785 -3.12696 -3.13652 0.01185 2.77343 -0.37251 -0.36486 2.77239 -0.00721 3.09108 3.13169 -0.05321 0.00889 -3.13597 -0.00088 -3.09780 -3.12202 0.01150 -0.01242 3.13292 -3.13888 0.00381 0.00525 -3.14007 -0.00071 3.13977 3.14154 -0.00117 -0.02255 3.12233 3.14080 0.00250 -0.01327 3.13107 3.13481 -0.00404 3.14069 0.00021 -0.00431 3.13840 3.11256 -0.05357 -0.02471 3.09235 -3.12090 0.04367 0.01634 -3.10227 0.01435 -3.14062 -3.10299 0.02523 0.00244 3.14154 3.12058 -0.02350 0.00431 3.13724 -3.12380 0.00912 -0.01277 3.13750 3.13133 -0.00158</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">0.00009 0.00001 -0.00001 0.00003 0.00006 0.00002 0.00005 -0.00001 0.00003 0.00002 -0.00004 -0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00003 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">0.00004 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00010 -0.00002 -0.00008 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 0.00007 -0.00003 -0.00003 0.00005 0.00006 0.00000 -0.00006 0.00001 -0.00005 0.00004 -0.00001 0.00006 -0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00007 0.00002 -0.00006 0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00012 -0.00006 -0.00014 -0.00008 0.00102 0.00091 0.00104 0.00092 0.00014 0.00016 0.00013 0.00015 0.00009 0.00010 -0.00014 -0.00016 -0.00001 -0.00009 0.00008 0.00004 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00013 -0.00017 0.00017 0.00013 -0.00001 -0.00001 0.00005 0.00005 0.00000 -0.00003 0.00001 -0.00003 -0.00005 -0.00004 0.00007 0.00007 0.00007 0.00008 -0.00005 -0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00002 0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">0.00013 0.00001 0.00001 0.00004 0.00005 0.00005 0.00007 0.00001 0.00005 0.00003 -0.00006 -0.00004 0.00005 -0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00004 -0.00006 -0.00006 -0.00008 0.00002 -0.00008 -0.00002 -0.00006 -0.00002 -0.00004 -0.00009 -0.00002 0.00011 0.00002 0.00006 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00007 -0.00005 -0.00002 0.00000 0.00020 -0.00021 0.00003 -0.00001 -0.00002 -0.00002 0.00013 -0.00011 0.00001 -0.00001 0.00001 -0.00008 0.00004 0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00061 0.00000 -0.00059 0.00139 0.00163 0.00137 0.00161 0.00032 0.00024 0.00033 0.00026 -0.00051 -0.00013 0.00011 0.00018 -0.00059 0.00011 0.00011 -0.00014 -0.00016 0.00015 -0.00024 0.00000 0.00021 -0.00011 0.00010 -0.00022 -0.00009 -0.00030 0.00046 0.00025 0.00070 0.00039 0.00014 -0.00018 -0.00036 -0.00003 0.00003 0.00036 0.00025 0.00032 0.00002 0.00008 -0.00019 -0.00029 0.00005 -0.00005 -0.00007 -0.00002 -0.00014 -0.00008 -0.00007 -0.00001 0.00004 0.00009 0.00006 0.00005 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">0.00017 0.00002 0.00002 0.00005 0.00006 0.00007 0.00006 -0.00002 0.00001 0.00002 -0.00005 -0.00004 0.00006 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00005 -0.00006 -0.00005 -0.00008 0.00002 -0.00007 -0.00002 -0.00007 -0.00002 -0.00004 0.00001 -0.00004 0.00002 0.00001 0.00008 0.00003 -0.00004 -0.00004 0.00008 -0.00002 -0.00005 0.00006 0.00009 0.00001 -0.00010 0.00000 -0.00007 0.00006 0.00006 0.00001 -0.00007 0.00002 0.00022 -0.00024 0.00002 -0.00001 0.00000 0.00001 0.00016 -0.00017 0.00003 -0.00008 0.00005 -0.00006 0.00004 0.00002 0.00005 -0.00005 0.00000 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00003 -0.00014 -0.00067 -0.00014 -0.00067 0.00241 0.00253 0.00240 0.00253 0.00046 0.00040 0.00046 0.00040 -0.00042 -0.00004 -0.00003 0.00001 -0.00061 0.00003 0.00019 -0.00010 -0.00014 0.00014 -0.00027 0.00001 0.00019 -0.00009 0.00008 -0.00021 -0.00023 -0.00048 0.00063 0.00038 0.00069 0.00038 0.00019 -0.00013 -0.00035 -0.00007 0.00004 0.00033 0.00021 0.00027 0.00008 0.00015 -0.00012 -0.00020 0.00000 -0.00008 -0.00011 -0.00002 -0.00018 -0.00009 -0.00007 -0.00001 0.00001 0.00008 0.00004 0.00009 -0.00004 0.00001 0.00005 0.00000 -0.00002 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">2.66933 2.71116 2.68441 2.65951 2.52986 2.57209 2.60247 2.58064 2.60716 2.58976 1.92223 1.92301 2.60464 1.91911 1.91907 2.68418 2.69526 2.68102 2.67950 2.05268 2.66508 2.06859 2.66600 2.06433 2.67168 2.07022 2.67156 2.07047 2.06952 2.23973 1.84530 2.19816 1.81851 1.95705 2.05859 2.08263 2.08544 2.11512 2.08172 2.07614 2.12510 2.25339 1.83400 2.19579 1.94772 2.29596 2.03950 2.09086 2.09924 2.09308 1.97917 2.12799 2.17514 2.07928 2.08500 2.11891 2.09252 2.10519 2.08522 2.08615 2.08105 2.11575 2.23038 2.03379 2.01902 2.10301 2.08313 2.09697 2.10942 2.07937 2.09440 2.08194 2.09940 2.10181 0.00771 -3.12763 -3.13666 0.01119 2.77584 -0.36997 -0.36245 2.77492 -0.00675 3.09148 3.13215 -0.05281 0.00848 -3.13601 -0.00092 -3.09778 -3.12263 0.01152 -0.01223 3.13283 -3.13902 0.00394 0.00498 -3.14006 -0.00052 3.13968 -3.14157 -0.00138 -0.02278 3.12185 3.14143 0.00288 -0.01257 3.13144 3.13500 -0.00417 3.14034 0.00015 -0.00427 3.13873 3.11277 -0.05330 -0.02462 3.09250 -3.12102 0.04346 0.01635 -3.10235 0.01424 -3.14064 -3.10316 0.02514 0.00237 3.14153 3.12060 -0.02342 0.00436 3.13733 -3.12384 0.00913 -0.01273 3.13750 3.13131 -0.00165</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">0.000087 0.000017 0.007710 0.001727</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">-9.823491e-08</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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 12 12 13 13 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 9 10 8 10 7 14 11 14 11 24 25 14 26 27 8 11 12 13 18 15 19 16 20 17 21 17 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4125 1.4347 1.4205 1.4073 1.3387 1.3611 1.3771 1.3656 1.3796 1.3704 1.0172 1.0176 1.3783 1.0156 1.0155 1.4204 1.4263 1.4187 1.4179 1.0863 1.4103 1.0947 1.4108 1.0924 1.4138 1.0955 1.4138 1.0957 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">7 7 9 8 7 11 11 11 24 14 14 26 1 1 3 2 2 7 1 1 12 1 1 2 4 4 5 9 9 15 9 9 16 3 3 4 12 12 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">9 10 10 10 14 14 24 25 25 26 27 27 3 8 8 7 11 11 12 13 13 2 18 18 5 8 8 15 19 19 16 20 20 4 6 6 17 21 21 17 22 22 16 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">128.3263 105.7298 125.9437 104.1926 112.1262 117.9467 119.3279 119.4893 121.1828 119.2749 118.9568 121.7561 129.1043 105.0794 125.8151 111.596 131.5526 116.8511 119.7939 120.2771 119.9286 113.3968 121.9125 124.6399 119.1329 119.4622 121.4049 119.8921 120.6091 119.484 119.5263 119.2399 121.2204 127.7945 116.5254 115.6797 120.4905 119.3571 120.1479 120.859 119.1412 119.9997 119.2887 120.2862 120.4232</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">9 9 10 10 7 7 10 10 7 7 9 9 10 10 8 8 14 14 7 7 14 14 11 11 24 24 25 25 26 26 27 27 1 1 3 3 2 2 7 7 1 1 13 13 1 1 12 12 9 9 19 19 9 9 20 20 12 12 21 21 13 13 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">7 7 7 7 9 9 9 9 10 10 10 10 8 8 10 10 7 7 14 14 11 11 14 14 11 11 11 11 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">3 8 3 8 12 13 12 13 2 18 2 18 7 11 1 18 1 8 4 6 5 8 3 6 4 8 4 8 3 4 3 4 2 11 2 11 4 5 4 5 15 19 15 19 16 20 16 20 17 21 17 21 17 22 17 22 16 23 16 23 15 23 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">0.45 -179.1614 -179.7094 0.6792 158.9057 -21.3431 -20.9048 158.8464 -0.4132 177.1056 179.4323 -3.0489 0.5095 -179.6777 -0.0506 -177.4906 -178.8787 0.6587 -0.7115 179.5033 -179.8445 0.2181 0.3007 -179.9126 -0.0406 179.8955 -180.0029 -0.0668 -1.2922 178.8962 179.9548 0.1432 -0.7602 179.3968 179.6116 -0.2314 179.9481 0.0122 -0.2469 179.8171 178.3365 -3.0693 -1.4156 177.1786 -178.8146 2.5019 0.9363 -177.7472 0.822 -179.9444 -177.7882 1.4455 0.1395 179.9969 178.7962 -1.3464 0.2471 179.7504 -178.9805 0.5228 -0.7318 179.7656 179.4121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="-0.51153"
                                 y3="0.752816"
                                 z3="-0.056453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.22054"
                                 y3="2.278791"
                                 z3="-0.132213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.864411"
                                 y3="-1.344181"
                                 z3="0.060357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.3088"
                                 y3="-0.866031"
                                 z3="0.074695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.169724"
                                 y3="1.324793"
                                 z3="-0.024823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.474832"
                                 y3="-3.070414"
                                 z3="0.068534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.67944"
                                 y3="0.006866"
                                 z3="-0.01443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.744578"
                                 y3="0.97726"
                                 z3="-0.055551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.862904"
                                 y3="0.272533"
                                 z3="-0.026006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.10201"
                                 y3="2.14102"
                                 z3="-0.131909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.084582"
                                 y3="0.488243"
                                 z3="-0.006564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.877534"
                                 y3="1.121037"
                                 z3="0.455649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.165766"
                                 y3="-1.022305"
                                 z3="-0.481227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.202166"
                                 y3="-1.711305"
                                 z3="0.082714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.197442"
                                 y3="0.665661"
                                 z3="0.464177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.49173"
                                 y3="-1.458106"
                                 z3="-0.458159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.509127"
                                 y3="-0.619045"
                                 z3="0.008084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.832161"
                                 y3="2.935088"
                                 z3="-0.194208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.646318"
                                 y3="2.114978"
                                 z3="0.831706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.373917"
                                 y3="-1.687082"
                                 z3="-0.8391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.988083"
                                 y3="1.318175"
                                 z3="0.834385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.731844"
                                 y3="-2.462152"
                                 z3="-0.808734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.540289"
                                 y3="-0.966359"
                                 z3="0.019099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.1070"
                                 y3="0.957255"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.038877"
                                 y3="2.322835"
                                 z3="-0.08989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.726492"
                                 y3="-3.717999"
                                 z3="0.266237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.416612"
                                 y3="-3.378572"
                                 z3="0.260726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                        </bondArray>
                        <formula concise="C11H10N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15789999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10N6/c12-9-8-10(16-11(13)15-9)17(6-14-8)7-4-2-1-3-5-7/h1-6H,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,10,9,8,11,7,14,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s3;s2s7;s1;s1s2;s4s5s8;s9;s9;s3s4s6;s12;s13;s15s16;s10;s12;s13;s15;s16;s17;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.309633 0.000000 2.510827 3.645523 0.000000 4.151239 3.780681 2.490757 0.000000 4.716174 3.101505 4.249208 2.356014 0.000000 4.852944 5.497958 2.360806 2.356872 4.711605 0.000000 1.405922 2.338441 1.365700 2.771899 3.730834 3.563701 0.000000 2.267245 1.405160 2.485401 2.421049 2.450114 4.114892 1.441483 0.000000 1.434507 3.680214 3.171667 5.296507 6.123712 5.477243 2.556213 3.675791 0.000000 1.449314 1.329707 3.621817 4.551776 4.350334 5.817159 2.275759 2.184046 2.569671 0.000000 3.606177 2.587760 2.879482 1.375113 1.370286 3.611298 2.452854 1.427287 4.952224 3.591901 0.000000 2.448634 4.298859 4.498412 6.508786 7.066556 6.809254 3.756916 4.652517 1.407631 3.014817 6.013393 0.000000 2.463328 4.741953 3.094978 5.504938 6.771677 5.102170 3.061420 4.412511 1.405545 3.793117 5.483905 2.445049 0.000000 3.668161 4.114687 1.387396 1.392548 3.619494 1.386263 2.297878 2.730730 4.524625 4.493962 2.371632 5.827915 4.457755 0.000000 3.723520 5.684400 5.461217 7.670818 8.407321 7.657286 4.944396 5.972840 2.417622 4.393696 7.299380 1.396280 2.805481 6.837431 0.000000 3.732444 6.022967 4.388371 6.847021 8.162731 6.202967 4.443163 5.788957 2.415562 4.954831 6.873143 2.804329 1.395935 5.725129 2.420562 0.000000 4.226931 6.422322 5.422496 7.822111 8.893933 7.401929 5.226232 6.454538 2.792592 5.201946 7.674029 2.426993 2.427629 6.800004 1.398441 1.398750 0.000000 2.209998 2.155957 4.610347 5.627466 5.257432 6.860852 3.300264 3.239120 2.860056 1.080530 4.622027 2.810097 4.185910 5.556329 4.112042 5.142288 5.117896 0.000000 2.683586 3.988554 4.988585 6.702456 6.914945 7.327817 4.027499 4.621861 2.178075 2.720797 6.015994 1.087565 3.434715 6.221674 2.154433 3.891709 3.409295 2.239698 0.000000 2.703581 4.791560 2.436538 4.841176 6.361320 4.189305 2.786721 4.175845 2.177228 4.095391 5.030245 3.438426 1.094087 3.693061 3.899516 2.163950 3.418767 4.698281 4.343531 0.000000 4.599212 6.356422 6.476028 8.613138 9.198028 8.691452 5.878846 6.799775 3.405934 5.048218 8.158670 2.153305 3.895402 7.838523 1.089927 3.408442 2.159860 4.576472 2.473614 4.989421 0.000000 4.612198 6.889146 4.809443 7.273150 8.797173 6.297810 5.117264 6.510610 3.403543 5.901100 7.470741 3.894580 2.152445 6.047390 3.408856 1.090260 2.160649 6.157597 4.981920 2.482232 4.309159 0.000000 5.315044 7.500847 6.415967 8.849832 9.976756 8.286836 6.295500 7.540061 3.880728 6.265260 8.746709 3.411460 3.411871 7.778470 2.159820 2.160135 1.088138 6.118272 4.304653 4.314464 2.487713 2.488610 0.000000 5.622532 4.107129 4.826988 2.561928 1.007068 4.811977 4.528436 3.362940 7.003505 5.343453 2.076100 7.999201 7.552706 3.945391 9.320575 8.943268 9.744469 6.262841 7.883273 7.049745 10.135934 9.511654 10.819677 0.000000 4.813760 2.818999 4.852506 3.275510 1.008684 5.617693 4.081081 2.659992 6.248107 4.145090 2.069626 7.041212 7.059795 4.435942 8.419630 8.434523 9.040610 4.910473 6.751620 6.777838 9.129602 9.154067 10.128726 1.736023 0.000000 5.010096 6.031272 2.533887 3.267125 5.611047 1.009191 3.879396 4.706308 5.375269 6.150613 4.428465 6.682006 4.793239 2.070451 7.372154 5.732513 6.968006 7.142988 7.311966 3.867678 8.412571 5.703170 7.774233 5.775527 6.478088 0.000000 5.709577 6.081356 3.269958 2.521724 4.771830 1.009380 4.362226 4.676430 6.425424 6.557496 3.890237 7.739557 6.104542 2.070349 8.623864 7.206259 8.396199 7.623735 8.201477 5.198069 9.645072 7.285876 9.279183 4.660985 5.745971 1.723875 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9874279 0.3006462 0.2334286</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.323761"
                                 y3="-1.711999"
                                 z3="-0.68874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.024503"
                                 y3="1.366671"
                                 z3="0.723035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.701456"
                                 y3="-2.518454"
                                 z3="-0.705171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.565874"
                                 y3="-0.979977"
                                 z3="-0.006519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.100335"
                                 y3="0.932547"
                                 z3="-0.00276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.007349"
                                 y3="2.326816"
                                 z3="-0.063493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.693424"
                                 y3="-3.712668"
                                 z3="0.146095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.432447"
                                 y3="-3.360448"
                                 z3="0.140395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                        </bondArray>
                        <formula concise="C11H10N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15789999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10N6/c12-9-8-10(16-11(13)15-9)17(6-14-8)7-4-2-1-3-5-7/h1-6H,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,10,9,8,11,7,14,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s3;s2s7;s1;s1s2;s4s5s8;s9;s9;s3s4s6;s12;s13;s15s16;s10;s12;s13;s15;s16;s17;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.306580 0.000000 2.504513 3.646656 0.000000 4.127529 3.770536 2.475607 0.000000 4.686325 3.076057 4.236267 2.359077 0.000000 4.828738 5.479675 2.343402 2.334761 4.693778 0.000000 1.412457 2.338719 1.361054 2.740619 3.698344 3.535056 0.000000 2.248663 1.407324 2.476408 2.411453 2.439115 4.091638 1.420409 0.000000 1.434677 3.677028 3.161392 5.270767 6.094359 5.451926 2.562550 3.656849 0.000000 1.420518 1.338713 3.595520 4.523110 4.325148 5.775136 2.258493 2.167155 2.543369 0.000000 3.586762 2.584094 2.866039 1.365625 1.370432 3.583780 2.425247 1.426254 4.931512 3.575614 0.000000 2.468580 4.311237 4.522424 6.518803 7.065930 6.812253 3.792477 4.660802 1.418745 3.005735 6.024875 0.000000 2.473871 4.755631 3.052856 5.459574 6.742027 5.051352 3.058304 4.395615 1.417913 3.788052 5.455399 2.455733 0.000000 3.647088 4.102139 1.377138 1.379642 3.607658 1.378286 2.271767 2.713798 4.502308 4.457783 2.352507 5.839580 4.410376 0.000000 3.758025 5.711930 5.494526 7.690771 8.419351 7.671413 4.991541 5.993293 2.448724 4.402232 7.321840 1.410333 2.829203 6.859703 0.000000 3.758902 6.051356 4.369526 6.819462 8.149843 6.167897 4.460026 5.788996 2.443895 4.964917 6.862009 2.821112 1.410827 5.697318 2.439943 0.000000 4.269327 6.462509 5.442431 7.830100 8.905530 7.403194 5.270538 6.476431 2.834838 5.223383 7.691443 2.451815 2.456688 6.809554 1.413825 1.413767 0.000000 2.197544 2.150643 4.594750 5.602504 5.226498 6.828151 3.294831 3.223682 2.847498 1.086255 4.606058 2.797961 4.202126 5.528059 4.121721 5.172268 5.151078 0.000000 2.706624 4.000457 5.030023 6.731046 6.925490 7.345411 4.073837 4.640922 2.189232 2.713729 6.042424 1.094678 3.451350 6.250546 2.169579 3.915246 3.438400 2.210554 0.000000 2.690490 4.786117 2.333981 4.753627 6.302433 4.098493 2.743487 4.130660 2.171861 4.074083 4.966973 3.440165 1.092390 3.597982 3.921296 2.186647 3.451741 4.703598 4.348034 0.000000 4.634934 6.382408 6.520938 8.644475 9.215788 8.717509 5.932115 6.824793 3.437990 5.057495 8.188963 2.168906 3.924671 7.872713 1.095527 3.436019 2.180569 4.581213 2.486314 5.016653 0.000000 4.637785 6.918600 4.773714 7.228672 8.776103 6.243545 5.125165 6.505295 3.433009 5.914254 7.448576 3.916730 2.167107 6.001938 3.435188 1.095652 2.179030 6.195329 5.010771 2.510791 4.345622 0.000000 5.364457 7.548383 6.442654 8.863967 9.995161 8.294914 6.346491 7.568768 3.930000 6.295062 8.770531 3.444065 3.448599 7.794831 2.181751 2.183161 1.095165 6.160634 4.341098 4.358532 2.516364 2.516165 0.000000 5.595093 4.091186 4.805967 2.551930 1.017229 4.779507 4.493198 3.354014 6.975239 5.324890 2.068445 8.003554 7.517245 3.922685 9.336407 8.924294 9.754785 6.241072 7.902423 6.980917 10.160098 9.480206 10.836317 0.000000 4.763978 2.767989 4.830075 3.279207 1.017635 5.599383 4.036422 2.635503 6.198574 4.101650 2.070429 7.013002 7.020510 4.419784 8.405207 8.410582 9.033292 4.855750 6.728652 6.717417 9.116735 9.127654 10.128412 1.772652 0.000000 4.982741 6.018484 2.513998 3.263086 5.608910 1.015565 3.854546 4.688815 5.340014 6.106060 4.414865 6.685813 4.703482 2.073641 7.381293 5.656501 6.946544 7.107518 7.341915 3.715244 8.441747 5.590664 7.758112 5.762571 6.470977 0.000000 5.694147 6.059800 3.266916 2.493188 4.741167 1.015538 4.338980 4.652480 6.415026 6.520646 3.854111 7.769678 6.059848 2.070343 8.666833 7.180864 8.418391 7.595129 8.251862 5.101604 9.705933 7.233015 9.309029 4.607836 5.719882 1.774343 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9926167 0.3012882 0.2332968</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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 7503 NPrTT= 39168 LenC2= 6764 LenP2D= 22753.</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= 190 RedAO= T EigKep= 9.02D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 184 185 185 185 185 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-752.486066533457</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.484549111648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001517421809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.671360259920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186811148272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.674807393170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003447133249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.733535922919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058728529749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736183775872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002647852954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736717922790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000534146918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736751881865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033959075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736761421559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009539694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736833562297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072140738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736833572640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736833787855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736833846944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736833857281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736833857797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736833857836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736833857820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.736833857837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-752.736833858</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.493292531695e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.968659177508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.358822852849e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   939524096 MDV=   774765328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765328 LenY=   774728787</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=  18145 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">-1.22357573e-01 -2.52618215e-01 2.21785347e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004876130 0.010263201 -0.000273365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007217940 0.006134025 -0.000478350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002919019 -0.001588742 -0.001719283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008755778 -0.003052621 -0.001571379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005705343 0.001231203 -0.000344632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001329117 0.007041614 0.005448403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017533725 0.000764646 0.000256943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012862935 -0.005498408 -0.000229442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013368507 0.006375773 0.000076851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002947958 -0.021995960 0.002585704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000419280 -0.008226294 0.001759481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002165494 0.002781121 0.000447972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009252769 -0.006946141 -0.004051157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000684446 0.011015088 -0.002291669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007436931 0.007220133 0.002972165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002596743 -0.008534866 -0.002543502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010614000 -0.003999045 0.000033490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001695478 0.003821120 -0.001309674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001761905 0.003696563 0.002139450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000875923 0.002395767 0.001361343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002699570 0.002326952 0.001431293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000629907 -0.003199473 -0.001294629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004708616 -0.001451084 0.000201801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006914380 -0.007344346 0.000519618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003829265 0.007968784 -0.000349110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008951347 -0.002572169 -0.001369445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008980919 0.001373159 -0.001408878</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021995960</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005884491</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">-752.741138776576</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741169497155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030720580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741169194983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000302172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741169677094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000482111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741169699827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741169705302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741169705379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741169705382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741169705394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-752.741169705</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.492380480888e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.970546934702e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.359812940661e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   939524096 MDV=   774765328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765328 LenY=   774728787</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=  18145 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="190">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-14.068610 -14.018311 -14.008922 -14.001023 -13.990334 -13.987237 -10.001206 -9.989659 -9.972771 -9.961780 -9.960962 -9.924240 -9.915865 -9.914319 -9.911641 -9.909967 -9.906434 -0.951151 -0.910177 -0.864069 -0.832564 -0.815718 -0.789128 -0.772761 -0.693480 -0.683228 -0.677988 -0.609132 -0.589818 -0.582339 -0.552246 -0.536345 -0.519908 -0.502427 -0.479744 -0.476376 -0.446933 -0.433050 -0.422390 -0.421105 -0.415329 -0.396803 -0.395582 -0.387168 -0.378244 -0.370625 -0.335011 -0.327386 -0.323887 -0.309972 -0.273287 -0.263418 -0.262725 -0.233324 -0.232039 -0.214152 -0.206874 -0.198225 -0.177501 -0.058398 -0.044906 -0.041905 -0.009804 0.008903 0.065464 0.073862 0.082482 0.096708 0.104224 0.110121 0.114550 0.123449 0.129126 0.133612 0.134419 0.146214 0.166780 0.169834 0.173171 0.192803 0.201797 0.212099 0.224344 0.234709 0.236362 0.244057 0.249404 0.258346 0.267348 0.276664 0.285112 0.290797 0.293973 0.300166 0.304672 0.322555 0.326935 0.339752 0.340552 0.345229 0.355658 0.361669 0.365825 0.372444 0.383116 0.390452 0.396558 0.398286 0.403995 0.408416 0.419045 0.428431 0.435248 0.436349 0.439461 0.459028 0.461764 0.475718 0.477475 0.487810 0.508025 0.518989 0.527829 0.551817 0.569069 0.586267 0.589854 0.595220 0.615093 0.619650 0.626436 0.639579 0.649155 0.656359 0.672758 0.681897 0.704032 0.726481 0.748985 0.753755 0.774509 0.793055 0.837624 0.853772 0.871835 0.889280 0.899431 0.924340 0.934080 0.942424 0.949021 0.960959 0.967667 0.997938 1.000201 1.048313 1.063961 1.084214 1.102873 1.129612 1.165068 1.187702 1.221799 1.229641 1.279413 1.304877 1.342282 1.385790 1.432496 1.448795 1.502700 1.505311 1.555516 22.281594 22.374340 22.458268 22.501047 22.544078 22.551761 22.590374 22.629482 22.676417 22.723070 22.768573 31.457733 31.471637 31.498001 31.543392 31.560276 31.576859</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">22.044717 22.045834 22.046007 22.047159 22.045963 22.046239 15.958670 15.956598 15.953523 15.955065 15.956789 15.950980 15.954557 15.955837 15.955748 15.956127 15.954122 1.788114 1.855143 1.932314 1.958488 1.952750 2.067123 1.656499 1.804820 1.648361 1.785153 1.693021 1.750721 1.657903 1.589095 1.521753 1.426324 1.533601 1.433864 1.533200 1.310945 1.655550 1.271065 1.742486 1.453451 1.464833 1.566337 1.446827 1.241329 1.269884 1.149448 1.362541 1.280884 1.370872 1.442061 1.970405 1.419887 1.545271 1.489585 1.628438 1.566375 1.925705 1.672664 1.582906 1.588719 1.630750 1.899000 1.942637 1.422860 1.478875 1.417033 1.792677 1.449161 1.491493 2.154953 1.291597 1.182844 1.659042 1.305082 1.828256 1.627913 1.970266 1.833267 1.684670 1.708210 1.480144 1.560393 1.267372 1.539551 1.304838 1.353374 1.652151 1.304681 1.611549 1.469825 1.301407 1.706157 1.289823 1.357845 1.727763 1.402398 2.058853 1.446243 1.902164 2.156774 1.644586 1.785845 1.631956 2.027896 2.179777 1.794087 2.084062 1.608154 1.964385 1.910010 2.217405 2.096778 2.187267 2.301844 1.732902 2.522869 1.844958 2.149575 2.633723 1.928089 2.417380 2.297418 1.979065 3.460471 2.832616 2.080132 2.160392 2.280950 3.186458 2.547034 2.187770 2.151337 2.162965 2.129072 2.266330 2.878395 2.154323 2.183368 2.106512 2.540171 2.818114 2.566275 2.602065 2.776511 2.684253 2.810247 2.773384 3.138420 2.642828 2.886873 2.874047 2.941172 2.845815 2.827490 2.934876 2.824505 2.850160 2.851641 2.584579 2.770637 2.641807 2.655905 2.785255 2.703299 3.474839 2.970433 3.548830 3.783081 3.880504 3.460338 3.837773 4.194423 57.408879 57.407983 57.400989 57.398552 57.407432 57.406121 57.403528 57.392708 57.396972 57.395225 57.381844 80.070547 80.073201 80.070698 80.070836 80.070830 80.068838</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.492380480888D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1798.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 12:17:58 2018</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="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">N N N N N N C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.292233 -0.061419 -0.104866 -0.120653 -0.617081 -0.572021 0.155723 -0.130785 0.446409 -0.243385 0.184174 -0.374819 -0.350270 -0.018090 -0.228516 -0.226979 -0.246846 0.263787 0.240930 0.294262 0.231835 0.232578 0.234349 0.326227 0.340194 0.317151 0.320343</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-13.98724 -10.00121 -9.98966 -9.97277 -9.96178 -9.96096 -9.92424 -9.91586 -9.91432 -9.91164 -9.90997 -9.90643 -0.95115 -0.91018 -0.86407 -0.83256 -0.81572 -0.78913 -0.77276 -0.69348 -0.68323 -0.67799 -0.60913 -0.58982 -0.58234 -0.55225 -0.53635 -0.51991 -0.50243 -0.47974 -0.47638 -0.44693 -0.43305 -0.42239 -0.42110 -0.41533 -0.39680 -0.39558 -0.38717 -0.37824 -0.37063 -0.33501 -0.32739 -0.32389 -0.30997 -0.27329 -0.26342 -0.26272 -0.23332 -0.23204 -0.21415 -0.20687 -0.19823 -0.17750</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.05840 -0.04491 -0.04191 -0.00980 0.00890 0.06546 0.07386 0.08248 0.09671 0.10422 0.11012 0.11455 0.12345 0.12913 0.13361 0.13442 0.14621 0.16678 0.16983 0.17317 0.19280 0.20180 0.21210 0.22434 0.23471 0.23636 0.24406 0.24940 0.25835 0.26735 0.27666 0.28511 0.29080 0.29397 0.30017 0.30467 0.32256 0.32693 0.33975 0.34055 0.34523 0.35566 0.36167 0.36582 0.37244 0.38312 0.39045 0.39656 0.39829 0.40399 0.40842 0.41905 0.42843 0.43525 0.43635 0.43946 0.45903 0.46176 0.47572 0.47747 0.48781 0.50803 0.51899 0.52783 0.55182 0.56907 0.58627 0.58985 0.59522 0.61509 0.61965 0.62644 0.63958 0.64915 0.65636 0.67276 0.68190 0.70403 0.72648 0.74899 0.75376 0.77451 0.79306 0.83762 0.85377 0.87184 0.88928 0.89943 0.92434 0.93408 0.94242 0.94902 0.96096 0.96767 0.99794 1.00020 1.04831 1.06396 1.08421 1.10287 1.12961 1.16507 1.18770 1.22180 1.22964 1.27941 1.30488 1.34228 1.38579 1.43250 1.44880 1.50270 1.50531 1.55552 22.28159 22.37434 22.45827 22.50105 22.54408 22.55176 22.59037 22.62948 22.67642 22.72307 22.76857 31.45773 31.47164 31.49800 31.54339 31.56028 31.57686</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="190">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-14.06861 -14.01831 -14.00892 -14.00102 -13.99033 -13.98724 -10.00121 -9.98966 -9.97277 -9.96178 -9.96096 -9.92424 -9.91586 -9.91432 -9.91164 -9.90997 -9.90643 -0.95115 -0.91018 -0.86407 -0.83256 -0.81572 -0.78913 -0.77276 -0.69348 -0.68323 -0.67799 -0.60913 -0.58982 -0.58234 -0.55225 -0.53635 -0.51991 -0.50243 -0.47974 -0.47638 -0.44693 -0.43305 -0.42239 -0.42110 -0.41533 -0.39680 -0.39558 -0.38717 -0.37824 -0.37063 -0.33501 -0.32739 -0.32389 -0.30997 -0.27329 -0.26342 -0.26272 -0.23332 -0.23204 -0.21415 -0.20687 -0.19823 -0.17750 -0.05840 -0.04491 -0.04191 -0.00980 0.00890 0.06546 0.07386 0.08248 0.09671 0.10422 0.11012 0.11455 0.12345 0.12913 0.13361 0.13442 0.14621 0.16678 0.16983 0.17317 0.19280 0.20180 0.21210 0.22434 0.23471 0.23636 0.24406 0.24940 0.25835 0.26735 0.27666 0.28511 0.29080 0.29397 0.30017 0.30467 0.32256 0.32693 0.33975 0.34055 0.34523 0.35566 0.36167 0.36582 0.37244 0.38312 0.39045 0.39656 0.39829 0.40399 0.40842 0.41905 0.42843 0.43525 0.43635 0.43946 0.45903 0.46176 0.47572 0.47747 0.48781 0.50803 0.51899 0.52783 0.55182 0.56907 0.58627 0.58985 0.59522 0.61509 0.61965 0.62644 0.63958 0.64915 0.65636 0.67276 0.68190 0.70403 0.72648 0.74899 0.75376 0.77451 0.79306 0.83762 0.85377 0.87184 0.88928 0.89943 0.92434 0.93408 0.94242 0.94902 0.96096 0.96767 0.99794 1.00020 1.04831 1.06396 1.08421 1.10287 1.12961 1.16507 1.18770 1.22180 1.22964 1.27941 1.30488 1.34228 1.38579 1.43250 1.44880 1.50270 1.50531 1.55552 22.28159 22.37434 22.45827 22.50105 22.54408 22.55176 22.59037 22.62948 22.67642 22.72307 22.76857 31.45773 31.47164 31.49800 31.54339 31.56028 31.57686</array>
                        <matrix cols="190"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               dictRef="x:label"
                               size="190">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">1.15919 0.83099 0.82694 0.74006 0.97928 0.98275 1.12728 0.11025 0.09276 0.42773 1.15982 0.83027 0.88756 0.77336 0.96765 1.06183 0.87379 0.00932 0.20934 0.29505 1.15963 0.83044 0.87363 0.73735 1.01354 0.99549 0.95272 0.12096 0.09696 0.32819 1.15962 0.83051 0.87396 0.71915 1.08788 0.93010 0.94765 0.25224 -0.01820 0.33044 1.15905 0.83135 0.81917 0.74422 0.97177 0.98971 1.19603 0.19368 0.18687 0.53001 1.15906 0.83136 0.82170 0.72369 0.99875 0.95307 1.20487 0.17213 0.18576 0.54071 1.17428 0.81405 0.76661 0.26294 0.85051 0.90428 0.83528 0.03100 -0.01604 0.20630 1.17415 0.81406 0.74690 0.38804 0.91634 0.84352 0.89929 -0.00727 0.10136 0.26318 1.17437 0.81412 0.76512 0.31904 0.80963 0.93410 0.83360 -0.08600 -0.14850 0.15072 1.17438 0.81419 0.77528 0.44255 0.90157 0.83654 0.83650 0.12342 0.12096 0.22506 1.17441 0.81407 0.77894 0.24114 0.90095 0.87858 0.76995 0.11868 -0.03719 0.17557 1.17434 0.81409 0.74943 0.54820 0.91410 0.91616 0.79851 0.02805 0.18198 0.23631 1.17435 0.81406 0.75356 0.55360 0.94977 0.90164 0.77349 0.07712 0.12113 0.22750 1.17444 0.81429 0.78253 0.23665 0.87523 0.86038 0.78948 0.27481 0.01551 0.19066 1.17441 0.81414 0.75508 0.53226 0.92293 0.90828 0.77373 0.07275 0.04779 0.22656 1.17442 0.81412 0.75548 0.53498 0.91190 0.92305 0.76849 -0.02896 0.14465 0.22953 1.17441 0.81418 0.75502 0.53165 0.93506 0.89572 0.77502 0.13236 0.01437 0.21740 0.51347 0.22527 0.51613 0.25070 0.50715 0.19230 0.51579 0.25611 0.51565 0.25674 0.51554 0.25381 0.48823 0.18564 0.48683 0.16951 0.49014 0.18599 0.48942 0.18250</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">N N N N N N C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.277240 -0.067994 -0.108915 -0.113335 -0.621842 -0.591096 0.170793 -0.139562 0.433796 -0.250453 0.184896 -0.361173 -0.346218 -0.013978 -0.227924 -0.227656 -0.245179 0.261257 0.233178 0.300544 0.228106 0.227607 0.230649 0.326131 0.343660 0.323874 0.328074</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">-6.01812199e-02 -3.33363883e-01 3.01234886e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1530 -0.8473 0.0766</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8644</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.9959 -84.0821 -103.8681</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1031 -0.6496 2.1809</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.9861 3.8999 -15.8860 -2.1031 -0.6496 2.1809</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.9237 -52.9374 0.3010 13.8776 19.3071 7.0195 1.8600 3.1729 1.6237 -10.6327</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3625.8049 -1147.1819 -142.6757 170.9753 -30.7528 -116.0144 -16.4588 6.9211 -19.5379 -767.6992 -840.6292 -273.9563 21.5412 11.9313 4.4325</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">-752.7411697</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.51E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.645E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.9113918,2.899489,-11.8108808,-1.5636248,-0.4829692,1.6214164</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H10N6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0601812 -0.3333639 0.0301235</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.49205706"
                        y3="0.7615776"
                        z3="-0.03420068">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000056339 0.000073103 -0.000031231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000040760 0.000044306 -0.000002779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028822 0.000011167 0.000009167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007972 0.000041460 0.000012816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000051936 0.000018909 0.000014774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010854 -0.000045954 -0.000018745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000038231 -0.000038070 0.000042073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004937 -0.000010192 -0.000017991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000038551 -0.000022053 -0.000005943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000098765 -0.000029047 0.000028429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014567 -0.000026400 -0.000021573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012690 0.000004598 0.000001701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000045212 0.000000240 0.000010184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025456 -0.000040240 -0.000007658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011570 -0.000038445 -0.000010523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016820 0.000027995 0.000001302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000024436 0.000019303 0.000004718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000030715 0.000009814 0.000008685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010179 -0.000016862 -0.000013282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002622 -0.000003268 -0.000008294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009752 -0.000010700 -0.000003546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001577 0.000012056 0.000003192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018504 0.000006260 -0.000004517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000038997 0.000020883 -0.000000303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001458 -0.000031035 0.000002208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015349 0.000014238 0.000002139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000018096 0.000007933 0.000004994</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.23976666"
                        y3="2.28426301"
                        z3="-0.08447905"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.8665385"
                        y3="-1.34151876"
                        z3="0.02735827"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.29729398"
                        y3="-0.87275112"
                        z3="0.04507509"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.16069004"
                        y3="1.32150302"
                        z3="-0.02592213"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.4649148"
                        y3="-3.05298586"
                        z3="0.11458682"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70307157"
                        y3="0.0090787"
                        z3="-0.01304861"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.74670325"
                        y3="0.97238367"
                        z3="-0.03399388"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.84468505"
                        y3="0.28400196"
                        z3="-0.00933035"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.08918549"
                        y3="2.12291052"
                        z3="-0.08256725"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.08312372"
                        y3="0.47503375"
                        z3="-0.00531163"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.88976656"
                        y3="1.14797495"
                        z3="0.40803444"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.14097841"
                        y3="-1.04498972"
                        z3="-0.40489174"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1951089"
                        y3="-1.70240715"
                        z3="0.06154811"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.22428159"
                        y3="0.69185943"
                        z3="0.39984126"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4796618"
                        y3="-1.49031525"
                        z3="-0.39826723"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.52881704"
                        y3="-0.62798696"
                        z3="-0.00533026"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.80959394"
                        y3="2.93274872"
                        z3="-0.1541478"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.66874606"
                        y3="2.16093028"
                        z3="0.7593054"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.32376128"
                        y3="-1.71199877"
                        z3="-0.68874035"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.02450328"
                        y3="1.36667115"
                        z3="0.72303501"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.70145555"
                        y3="-2.51845441"
                        z3="-0.70517124"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.56587415"
                        y3="-0.97997675"
                        z3="-0.00651893"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.10033477"
                        y3="0.9325474"
                        z3="-0.00275974"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.00734864"
                        y3="2.32681644"
                        z3="-0.06349283"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.69342422"
                        y3="-3.71266818"
                        z3="0.14609546"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.43244723"
                        y3="-3.36044768"
                        z3="0.14039483"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15789999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H10N6/c12-9-8-10(16-11(13)15-9)17(6-14-8)7-4-2-1-3-5-7/h1-6H,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,10,9,8,11,7,14,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s3;s2s7;s1;s1s2;s4s5s8;s9;s9;s3s4s6;s12;s13;s15s16;s10;s12;s13;s15;s16;s17;s5;s5;s6;s6;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231430</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H10N6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.49206"
                        y3="0.76158"
                        z3="-0.0342"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.23977"
                        y3="2.28426"
                        z3="-0.08448"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.86654"
                        y3="-1.34152"
                        z3="0.02736"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.29729"
                        y3="-0.87275"
                        z3="0.04508"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.16069"
                        y3="1.3215"
                        z3="-0.02592"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.46492"
                        y3="-3.05299"
                        z3="0.11459"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70307"
                        y3="0.00908"
                        z3="-0.01305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7467"
                        y3="0.97238"
                        z3="-0.03399"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.84469"
                        y3="0.2840"
                        z3="-0.00933"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.08919"
                        y3="2.12291"
                        z3="-0.08257"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.08312"
                        y3="0.47503"
                        z3="-0.00531"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.88977"
                        y3="1.14797"
                        z3="0.40803"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.14098"
                        y3="-1.04499"
                        z3="-0.40489"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.19511"
                        y3="-1.70241"
                        z3="0.06155"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.22428"
                        y3="0.69186"
                        z3="0.39984"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.47966"
                        y3="-1.49032"
                        z3="-0.39827"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.52882"
                        y3="-0.62799"
                        z3="-0.00533"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.80959"
                        y3="2.93275"
                        z3="-0.15415"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.66875"
                        y3="2.16093"
                        z3="0.75931"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.32376"
                        y3="-1.7120"
                        z3="-0.68874"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.0245"
                        y3="1.36667"
                        z3="0.72304"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.70146"
                        y3="-2.51845"
                        z3="-0.70517"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.56587"
                        y3="-0.97998"
                        z3="-0.00652"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.10034"
                        y3="0.93255"
                        z3="-0.00276"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.00735"
                        y3="2.32682"
                        z3="-0.06349"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.69342"
                        y3="-3.71267"
                        z3="0.1461"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.43245"
                        y3="-3.36045"
                        z3="0.1404"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
               </bondArray>
               <formula concise="C11H10N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15789999999993</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/C11H10N6/c12-9-8-10(16-11(13)15-9)17(6-14-8)7-4-2-1-3-5-7/h1-6H,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,10,9,8,11,7,14,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s3;s2s7;s1;s1s2;s4s5s8;s9;s9;s3s4s6;s12;s13;s15s16;s10;s12;s13;s15;s16;s17;s5;s5;s6;s6;/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-25106.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=000231430-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">000231430</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000100 0.000028 0.009894 0.002740</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">-1.442209e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1108.7547478407</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.492057"
                                 y3="0.761578"
                                 z3="-0.034201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.239767"
                                 y3="2.284263"
                                 z3="-0.084479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.866538"
                                 y3="-1.341519"
                                 z3="0.027358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.297294"
                                 y3="-0.872751"
                                 z3="0.045075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.16069"
                                 y3="1.321503"
                                 z3="-0.025922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.464915"
                                 y3="-3.052986"
                                 z3="0.114587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.703072"
                                 y3="0.009079"
                                 z3="-0.013049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.746703"
                                 y3="0.972384"
                                 z3="-0.033994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.844685"
                                 y3="0.284002"
                                 z3="-0.00933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.089185"
                                 y3="2.122911"
                                 z3="-0.082567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.083124"
                                 y3="0.475034"
                                 z3="-0.005312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.889767"
                                 y3="1.147975"
                                 z3="0.408034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.140978"
                                 y3="-1.04499"
                                 z3="-0.404892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.195109"
                                 y3="-1.702407"
                                 z3="0.061548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.224282"
                                 y3="0.691859"
                                 z3="0.399841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.479662"
                                 y3="-1.490315"
                                 z3="-0.398267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.528817"
                                 y3="-0.627987"
                                 z3="-0.00533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.809594"
                                 y3="2.932749"
                                 z3="-0.154148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.668746"
                                 y3="2.16093"
                                 z3="0.759305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.323761"
                                 y3="-1.711999"
                                 z3="-0.68874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.024503"
                                 y3="1.366671"
                                 z3="0.723035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.701456"
                                 y3="-2.518454"
                                 z3="-0.705171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.565874"
                                 y3="-0.979977"
                                 z3="-0.006519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.100335"
                                 y3="0.932547"
                                 z3="-0.00276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.007349"
                                 y3="2.326816"
                                 z3="-0.063493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.693424"
                                 y3="-3.712668"
                                 z3="0.146095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.432447"
                                 y3="-3.360448"
                                 z3="0.140395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                        </bondArray>
                        <formula concise="C11H10N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15789999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10N6/c12-9-8-10(16-11(13)15-9)17(6-14-8)7-4-2-1-3-5-7/h1-6H,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,10,9,8,11,7,14,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s3;s2s7;s1;s1s2;s4s5s8;s9;s9;s3s4s6;s12;s13;s15s16;s10;s12;s13;s15;s16;s17;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.306580 0.000000 2.504513 3.646656 0.000000 4.127529 3.770536 2.475607 0.000000 4.686325 3.076057 4.236267 2.359077 0.000000 4.828739 5.479675 2.343403 2.334762 4.693778 0.000000 1.412457 2.338719 1.361054 2.740619 3.698344 3.535056 0.000000 2.248663 1.407323 2.476409 2.411453 2.439115 4.091639 1.420409 0.000000 1.434678 3.677028 3.161391 5.270767 6.094359 5.451926 2.562550 3.656849 0.000000 1.420518 1.338713 3.595520 4.523110 4.325148 5.775137 2.258493 2.167154 2.543370 0.000000 3.586762 2.584094 2.866040 1.365625 1.370432 3.583781 2.425247 1.426254 4.931512 3.575613 0.000000 2.468580 4.311238 4.522424 6.518803 7.065930 6.812254 3.792478 4.660802 1.418745 3.005736 6.024876 0.000000 2.473872 4.755631 3.052855 5.459573 6.742027 5.051352 3.058304 4.395614 1.417913 3.788053 5.455399 2.455734 0.000000 3.647088 4.102138 1.377138 1.379642 3.607657 1.378286 2.271767 2.713799 4.502308 4.457783 2.352507 5.839580 4.410376 0.000000 3.758026 5.711930 5.494526 7.690772 8.419352 7.671414 4.991541 5.993294 2.448724 4.402233 7.321840 1.410333 2.829204 6.859704 0.000000 3.758903 6.051356 4.369525 6.819463 8.149843 6.167897 4.460027 5.788996 2.443895 4.964917 6.862009 2.821112 1.410827 5.697319 2.439942 0.000000 4.269327 6.462509 5.442431 7.830100 8.905530 7.403194 5.270538 6.476431 2.834838 5.223384 7.691443 2.451815 2.456688 6.809554 1.413824 1.413766 0.000000 2.197544 2.150644 4.594750 5.602504 5.226498 6.828151 3.294831 3.223681 2.847498 1.086255 4.606058 2.797961 4.202126 5.528059 4.121721 5.172268 5.151078 0.000000 2.706624 4.000457 5.030023 6.731046 6.925490 7.345411 4.073837 4.640922 2.189232 2.713730 6.042424 1.094678 3.451350 6.250546 2.169580 3.915246 3.438399 2.210554 0.000000 2.690490 4.786117 2.333980 4.753627 6.302433 4.098493 2.743487 4.130660 2.171861 4.074084 4.966973 3.440166 1.092389 3.597981 3.921296 2.186648 3.451741 4.703599 4.348034 0.000000 4.634934 6.382408 6.520937 8.644475 9.215788 8.717509 5.932115 6.824792 3.437990 5.057495 8.188963 2.168906 3.924671 7.872713 1.095527 3.436018 2.180569 4.581213 2.486313 5.016653 0.000000 4.637785 6.918601 4.773714 7.228673 8.776103 6.243545 5.125166 6.505295 3.433009 5.914255 7.448577 3.916729 2.167108 6.001939 3.435187 1.095652 2.179029 6.195329 5.010770 2.510791 4.345621 0.000000 5.364457 7.548383 6.442654 8.863967 9.995161 8.294914 6.346492 7.568768 3.930000 6.295063 8.770532 3.444065 3.448600 7.794831 2.181750 2.183161 1.095165 6.160635 4.341098 4.358532 2.516364 2.516164 0.000000 5.595093 4.091186 4.805967 2.551930 1.017230 4.779506 4.493197 3.354014 6.975239 5.324890 2.068445 8.003555 7.517245 3.922685 9.336407 8.924295 9.754786 6.241073 7.902423 6.980917 10.160098 9.480206 10.836317 0.000000 4.763978 2.767989 4.830075 3.279206 1.017634 5.599383 4.036421 2.635503 6.198574 4.101650 2.070428 7.013003 7.020510 4.419784 8.405207 8.410582 9.033293 4.855751 6.728652 6.717417 9.116735 9.127654 10.128412 1.772651 0.000000 4.982741 6.018484 2.513998 3.263086 5.608910 1.015565 3.854546 4.688815 5.340013 6.106060 4.414866 6.685813 4.703481 2.073641 7.381293 5.656501 6.946544 7.107518 7.341914 3.715243 8.441747 5.590665 7.758112 5.762571 6.470977 0.000000 5.694147 6.059800 3.266916 2.493188 4.741167 1.015538 4.338980 4.652481 6.415026 6.520646 3.854112 7.769678 6.059847 2.070343 8.666834 7.180864 8.418391 7.595130 8.251862 5.101604 9.705933 7.233015 9.309028 4.607836 5.719882 1.774343 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H10N6</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="N"
                                 id="a1"
                                 x3="0.564996"
                                 y3="-0.783531"
                                 z3="-0.058268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.141632"
                                 y3="-2.332633"
                                 z3="-0.147801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.827895"
                                 y3="1.294088"
                                 z3="0.067986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.250517"
                                 y3="0.784761"
                                 z3="0.078902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.07783"
                                 y3="-1.420537"
                                 z3="-0.053222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.45399"
                                 y3="2.975576"
                                 z3="0.209223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.642307"
                                 y3="-0.05188"
                                 z3="-0.011987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.66997"
                                 y3="-1.03135"
                                 z3="-0.057917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.909637"
                                 y3="-0.28451"
                                 z3="-0.023349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.184477"
                                 y3="-2.149389"
                                 z3="-0.144926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.014311"
                                 y3="-0.557266"
                                 z3="-0.011107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.970187"
                                 y3="-1.142743"
                                 z3="0.365891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.182673"
                                 y3="1.060096"
                                 z3="-0.381069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.162119"
                                 y3="1.631756"
                                 z3="0.116326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.296963"
                                 y3="-0.664515"
                                 z3="0.367189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.513844"
                                 y3="1.52718"
                                 z3="-0.365284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.57836"
                                 y3="0.671365"
                                 z3="-0.000425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.917908"
                                 y3="-2.944761"
                                 z3="-0.24195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.767054"
                                 y3="-2.168959"
                                 z3="0.688285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.353641"
                                 y3="1.721392"
                                 z3="-0.643192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.109259"
                                 y3="-1.335029"
                                 z3="0.668462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.717644"
                                 y3="2.567301"
                                 z3="-0.642892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.60946"
                                 y3="1.040391"
                                 z3="0.005688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.023682"
                                 y3="-1.048049"
                                 z3="-0.016178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.908052"
                                 y3="-2.421662"
                                 z3="-0.120329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.693386"
                                 y3="3.646774"
                                 z3="0.257674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.426373"
                                 y3="3.266077"
                                 z3="0.246629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                        </bondArray>
                        <formula concise="C11H10N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15789999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10N6/c12-9-8-10(16-11(13)15-9)17(6-14-8)7-4-2-1-3-5-7/h1-6H,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,10,9,8,11,7,14,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s3;s2s7;s1;s1s2;s4s5s8;s9;s9;s3s4s6;s12;s13;s15s16;s10;s12;s13;s15;s16;s17;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9926166 0.3012881 0.2332968</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= 7503 NPrTT= 39168 LenC2= 6764 LenP2D= 22753.</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= 190 RedAO= T EigKep= 9.02D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 184 185 185 185 185 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-752.498947306283</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.498911689688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035616594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.677222907441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178311217753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.681674738367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004451830926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.737957295989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056282557622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.740582485622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002625189633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741107560308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000525074686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741139150752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031590444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741148379852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009229100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741166432175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018052323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741166367324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000064851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741166619070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741166655933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741166665932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741166666501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741166666541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.741166666538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-752.741166667</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.492380695513e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.970546884285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.359812900227e+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=168242921.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129496 IEndB=      129496 NGot=   939524096 MDV=   774765016</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765016 LenY=   774728475</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523632 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=168121580.</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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 9.20D-15 1.19D-09 XBig12= 5.84D+02 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 1.50D+02 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 7.35D-01 8.28D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 4.50D-04 1.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 1.45D-07 3.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 8.99D-12 3.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 2.12D-15 3.92D-09.</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 408 with 84 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 167.15 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">251.352 -0.355 183.711 2.424 -4.962 66.379</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">460.724 1.785 406.634 7.736 -15.514 104.024</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">PT1510S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 12:24:36 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-14.06861 -14.01831 -14.00892 -14.00102 -13.99034 -13.98724 -10.00121 -9.98966 -9.97277 -9.96178 -9.96096 -9.92424 -9.91586 -9.91432 -9.91164 -9.90997 -9.90643 -0.95115 -0.91018 -0.86407 -0.83256 -0.81572 -0.78913 -0.77276 -0.69348 -0.68323 -0.67799 -0.60913 -0.58982 -0.58234 -0.55225 -0.53634 -0.51991 -0.50243 -0.47974 -0.47638 -0.44693 -0.43305 -0.42239 -0.42110 -0.41533 -0.39680 -0.39558 -0.38717 -0.37825 -0.37063 -0.33501 -0.32739 -0.32389 -0.30997 -0.27329 -0.26342 -0.26272 -0.23332 -0.23204 -0.21415 -0.20687 -0.19823 -0.17750</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.05840 -0.04491 -0.04190 -0.00980 0.00890 0.06546 0.07386 0.08248 0.09671 0.10423 0.11012 0.11455 0.12345 0.12913 0.13362 0.13442 0.14622 0.16678 0.16983 0.17317 0.19281 0.20180 0.21210 0.22434 0.23472 0.23637 0.24406 0.24941 0.25835 0.26735 0.27667 0.28511 0.29080 0.29397 0.30018 0.30467 0.32257 0.32694 0.33976 0.34055 0.34523 0.35566 0.36167 0.36583 0.37245 0.38312 0.39045 0.39658 0.39829 0.40399 0.40843 0.41905 0.42843 0.43525 0.43635 0.43946 0.45903 0.46176 0.47572 0.47747 0.48781 0.50803 0.51899 0.52783 0.55181 0.56907 0.58627 0.58986 0.59523 0.61510 0.61965 0.62644 0.63958 0.64914 0.65636 0.67276 0.68190 0.70403 0.72648 0.74900 0.75376 0.77451 0.79307 0.83763 0.85378 0.87184 0.88929 0.89943 0.92435 0.93408 0.94244 0.94902 0.96096 0.96767 0.99793 1.00020 1.04830 1.06398 1.08422 1.10288 1.12961 1.16508 1.18771 1.22181 1.22965 1.27942 1.30488 1.34229 1.38579 1.43250 1.44880 1.50270 1.50533 1.55552 22.28159 22.37434 22.45827 22.50104 22.54408 22.55176 22.59037 22.62948 22.67642 22.72307 22.76857 31.45773 31.47164 31.49800 31.54339 31.56027 31.57686</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">N N N N N N C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.277237 -0.067992 -0.108928 -0.113335 -0.621842 -0.591084 0.170808 -0.139550 0.433791 -0.250442 0.184876 -0.361189 -0.346210 -0.013960 -0.227915 -0.227648 -0.245175 0.261235 0.233174 0.300536 0.228099 0.227606 0.230646 0.326131 0.343656 0.323876 0.328073</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.277237 -0.067992 -0.108928 -0.113335 0.047945 0.060865 0.170808 -0.139550 0.433791 0.010794 0.184876 -0.128015 -0.045674 -0.013960 0.000184 -0.000042 -0.014529</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.47913066e-02 3.33335911e-01 3.95966220e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.51351581e+02 -3.54658550e-01 1.83710593e+02 2.42415704e+00 -4.96176480e+00 6.63785732e+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">-10.3031 -0.0005 -0.0005 -0.0002 1.8584 6.1877 32.3253 56.7591 101.3492</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">32.2634 56.7521 101.3470 137.2076 176.6576 222.1608 241.2712 256.3294 292.2458 320.1949 359.4452 406.0270 411.0049 427.3503 489.8715 491.9152 510.3638 518.4120 542.6665 559.5100 610.8099 616.7511 631.3321 645.6163 662.1285 695.9892 700.3619 715.7447 766.4347 770.5868 796.5708 798.1465 841.4289 909.3848 916.5662 950.0230 973.4854 987.5436 995.4393 1017.5455 1030.2470 1078.6915 1089.8611 1128.4200 1167.2820 1176.1231 1196.4392 1225.4756 1280.4751 1309.0659 1334.8770 1341.1404 1375.8661 1385.9737 1432.8671 1447.0232 1461.6435 1481.8865 1500.0541 1564.6944 1578.0853 1596.4206 1599.8265 1615.5335 1633.8835 3130.1210 3139.7258 3154.0128 3167.1043 3179.5172 3246.4253 3543.5011 3567.3398 3699.0253 3727.3589</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.8778 5.3823 5.1274 6.1968 5.0221 6.4905 4.3636 4.1034 4.7458 4.0768 6.5840 2.9465 4.4018 1.2192 7.5818 1.2175 3.0231 1.0855 1.0629 5.6848 5.4451 5.1658 3.8544 6.0085 7.2877 2.0796 6.5968 11.3597 1.6410 2.0491 4.0055 8.9123 1.2540 3.3127 1.4326 5.0679 1.3736 4.3775 1.4307 3.0429 2.2321 1.9989 2.3444 2.0615 3.3287 1.1376 1.1503 2.0680 3.0381 4.5204 1.4046 4.8132 6.9168 7.6812 4.0268 3.0737 4.2102 2.7347 2.7302 3.7223 2.9358 5.3369 1.5599 5.3133 2.5887 1.0850 1.0893 1.0939 1.0989 1.0973 1.0976 1.0441 1.0440 1.1056 1.1059</array>
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                        y3="0.009079"
                        z3="-0.013049"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.746703"
                        y3="0.972384"
                        z3="-0.033994"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.844685"
                        y3="0.284002"
                        z3="-0.00933"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.089185"
                        y3="2.122911"
                        z3="-0.082567"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.083124"
                        y3="0.475034"
                        z3="-0.005312"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.889767"
                        y3="1.147975"
                        z3="0.408034"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.140978"
                        y3="-1.04499"
                        z3="-0.404892"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.195109"
                        y3="-1.702407"
                        z3="0.061548"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.224282"
                        y3="0.691859"
                        z3="0.399841"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.479662"
                        y3="-1.490315"
                        z3="-0.398267"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.528817"
                        y3="-0.627987"
                        z3="-0.00533"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.809594"
                        y3="2.932749"
                        z3="-0.154148"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.668746"
                        y3="2.16093"
                        z3="0.759305"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.323761"
                        y3="-1.711999"
                        z3="-0.68874"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.024503"
                        y3="1.366671"
                        z3="0.723035"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.701456"
                        y3="-2.518454"
                        z3="-0.705171"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.565874"
                        y3="-0.979977"
                        z3="-0.006519"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.100335"
                        y3="0.932547"
                        z3="-0.00276"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.007349"
                        y3="2.326816"
                        z3="-0.063493"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.693424"
                        y3="-3.712668"
                        z3="0.146095"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.432447"
                        y3="-3.360448"
                        z3="0.140395"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15789999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H10N6/c12-9-8-10(16-11(13)15-9)17(6-14-8)7-4-2-1-3-5-7/h1-6H,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,10,9,8,11,7,14,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s3;s2s7;s1;s1s2;s4s5s8;s9;s9;s3s4s6;s12;s13;s15s16;s10;s12;s13;s15;s16;s17;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
