<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254654</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.45385"
                        y3="-0.07579"
                        z3="-0.1285"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.70871"
                        y3="-0.36954"
                        z3="0.3594"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-6.02835"
                        y3="-0.47361"
                        z3="-0.01779"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.76223"
                        y3="1.01101"
                        z3="-1.40698"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.36324"
                        y3="-0.07972"
                        z3="0.46075"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.30029"
                        y3="0.46531"
                        z3="1.35701"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.75851"
                        y3="-0.38238"
                        z3="-0.85297"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.98922"
                        y3="-0.33493"
                        z3="0.92078"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.60887"
                        y3="0.71236"
                        z3="0.93777"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.0715"
                        y3="-0.13774"
                        z3="-1.26394"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.99777"
                        y3="0.41119"
                        z3="-0.37219"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.09874"
                        y3="-0.09573"
                        z3="0.17291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.45753"
                        y3="-0.36327"
                        z3="0.66833"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.74849"
                        y3="0.05275"
                        z3="-0.3617"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.00292"
                        y3="0.70228"
                        z3="2.37684"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.04268"
                        y3="-0.81613"
                        z3="-1.54938"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.91082"
                        y3="-0.73189"
                        z3="1.93688"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.32923"
                        y3="1.13997"
                        z3="1.63331"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.3728"
                        y3="-0.37625"
                        z3="-2.28273"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.01886"
                        y3="0.6027"
                        z3="-0.69507"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.02766"
                        y3="0.31651"
                        z3="-0.83857"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.54705"
                        y3="-0.78959"
                        z3="1.67896"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.02409"
                        y3="-1.06065"
                        z3="0.81653"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.78157"
                        y3="0.20527"
                        z3="0.01823"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.48218"
                        y3="0.91627"
                        z3="-2.1124"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.85086"
                        y3="1.2147"
                        z3="-1.81467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C10H12N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13379999999995</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/C10H12N4/c11-10(12)14-13-8-4-7-9-5-2-1-3-6-9/h1-8H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,6,7,8,13,5,14,3,4,1,2/E:(2,3)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;s5;s5;s6;s7;s9s10;s8;s1s12;s2s3s4;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;/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-13608.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=000254654.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254654</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 13 14 14 23 24 14 25 26 6 7 8 9 15 10 16 12 17 11 18 11 19 20 13 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.378 1.3078 1.334 1.426 1.0202 1.0147 1.4181 1.0124 1.019 1.4066 1.4049 1.4713 1.3961 1.0884 1.3974 1.0888 1.3417 1.0937 1.3993 1.0888 1.398 1.0889 1.0879 1.4708 1.0946 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">2 1 14 14 23 14 14 25 6 6 7 5 5 9 5 5 10 5 5 12 6 6 11 7 7 11 9 9 10 8 8 13 1 1 12 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 3 3 3 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">13 14 23 24 24 25 26 26 7 8 8 9 15 15 10 16 16 12 17 17 11 18 18 11 19 19 10 20 20 13 21 21 12 22 22 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">115.5414 116.8025 113.9478 115.3326 111.0437 117.2095 114.918 112.0843 119.4651 119.3497 121.1824 120.1088 119.9607 119.9287 120.1099 119.9304 119.9576 123.5085 114.859 121.6301 120.2348 119.8526 119.9125 120.2441 119.7904 119.9655 119.8352 120.0542 120.1105 121.9334 121.9766 116.0886 117.2972 125.6422 117.0606 116.8965 128.3093 114.7402</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">13 2 2 1 1 23 23 24 24 25 25 26 26 7 7 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 5 5 17 17 6 6 18 18 7 7 19 19 8 8 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">2 13 13 14 14 14 14 14 14 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">14 12 22 3 4 2 4 2 4 2 3 2 3 9 15 9 15 10 16 10 16 12 17 12 17 11 18 11 18 11 19 11 19 13 21 13 21 10 20 10 20 9 20 9 20 1 22 1 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">172.4651 178.5548 -1.3891 167.5841 -15.248 5.6182 -171.9352 135.7805 -41.7729 152.3067 -30.4742 17.4774 -165.3035 0.5208 -179.9641 179.9214 -0.5636 -0.2475 179.2333 -179.6367 -0.156 139.874 -39.5697 -40.736 139.8202 -0.4322 179.6303 -179.9474 0.1151 -0.1159 179.8714 -179.5965 0.3908 -179.9611 -0.409 -0.5539 178.9983 0.0665 -179.854 -179.996 0.0835 0.208 -179.8715 -179.7792 0.1412 178.8975 -1.1537 -0.6795 179.2693</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">123</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 30220 LenC2= 4993 LenP2D= 16603.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 164 RedAO= T EigKep= 1.03D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 123</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="72">0.00103 0.00449 0.01153 0.01374 0.01596 0.01734 0.01761 0.01950 0.02006 0.02040 0.02052 0.02078 0.02096 0.02112 0.02115 0.02122 0.02152 0.02175 0.02500 0.02800 0.02944 0.03945 0.05146 0.12552 0.15478 0.15839 0.15985 0.16000 0.16000 0.16001 0.16012 0.16026 0.16077 0.16170 0.16191 0.19313 0.21932 0.22001 0.22019 0.22332 0.23287 0.23853 0.25309 0.25554 0.26141 0.31361 0.33712 0.34332 0.34434 0.34734 0.34947 0.34972 0.35003 0.35034 0.35158 0.36998 0.41391 0.41552 0.42511 0.43578 0.44346 0.44948 0.45037 0.45217 0.45640 0.45825 0.46043 0.47046 0.50160 0.57932 0.65892 0.69885</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.29384152D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00115592 0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000493 0.00000488</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="113">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="113">2.66622 2.50853 2.55335 2.61171 1.92285 1.91901 2.60067 1.91801 1.93668 2.69680 2.69925 2.77216 2.66431 2.07381 2.66080 2.07047 2.60436 2.08036 2.67289 2.07105 2.67821 2.07153 2.07042 2.72812 2.07464 2.08675 1.99102 1.92627 2.03004 2.13532 2.09011 2.16023 1.97625 2.12453 2.05482 2.07505 2.15332 2.11784 2.07557 2.08977 2.11029 2.09108 2.08182 2.21845 2.01571 2.04903 2.09678 2.09155 2.09485 2.10414 2.08882 2.09022 2.08250 2.10117 2.09952 2.14993 2.11243 2.02082 2.10148 2.09822 2.08349 2.04496 2.15528 2.08295 3.12845 3.14148 0.00016 3.08737 -0.05547 -0.00201 3.14078 2.88784 -0.25256 2.95001 -0.19286 0.03037 -3.11249 -0.00045 -3.14135 3.14018 -0.00071 0.00047 3.14155 -3.14012 0.00096 3.14046 -0.00157 -0.00215 3.13900 0.00010 -3.14119 3.14099 -0.00030 -0.00014 -3.14155 -3.14122 0.00055 3.13950 -0.00107 -0.00165 3.14097 0.00024 -3.14150 3.14153 -0.00022 -0.00023 3.14152 3.14119 -0.00025 3.14156 -0.00029 -0.00101 3.14032</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="113">0.00007 -0.00006 -0.00011 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="113">0.00016 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00006 0.00002 -0.00002 0.00003 -0.00004 -0.00007 -0.00002 -0.00001 -0.00002 0.00001 -0.00006 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00001 -0.00003 -0.00007 -0.00015 0.00001 0.00000 -0.00009 -0.00017 0.00013 -0.00022 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00008 -0.00007 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00002 0.00005 -0.00003 -0.00012 0.00011 0.00001 -0.00006 0.00014 -0.00008 0.00002 0.00004 -0.00006 0.00014 0.00010 0.00006 -0.00027 -0.00019 0.00010 0.00001 -0.00008 -0.00016 -0.00046 -0.00038 0.00046 0.00055 -0.00005 -0.00004 -0.00004 -0.00003 0.00004 0.00008 0.00003 0.00007 0.00014 0.00005 0.00015 0.00006 0.00003 0.00007 0.00002 0.00006 0.00000 0.00002 -0.00004 -0.00002 -0.00012 -0.00003 -0.00003 0.00006 0.00001 -0.00006 -0.00003 -0.00011 -0.00003 0.00005 -0.00005 0.00003 0.00003 0.00006 -0.00006 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="113">0.00012 -0.00010 -0.00010 -0.00009 -0.00002 -0.00003 -0.00003 0.00000 -0.00007 -0.00002 0.00001 0.00007 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00014 -0.00006 0.00011 0.00014 0.00016 0.00014 0.00009 0.00000 0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00004 0.00003 -0.00007 -0.00002 0.00009 -0.00007 0.00089 -0.00013 -0.00021 0.00027 0.00032 0.00015 0.00010 0.00200 0.00194 0.00073 0.00079 -0.00040 -0.00034 -0.00002 0.00001 -0.00007 -0.00004 0.00005 0.00014 0.00010 0.00019 0.00078 0.00083 0.00073 0.00078 -0.00002 -0.00006 -0.00005 -0.00009 -0.00004 0.00001 -0.00013 -0.00007 0.00028 0.00017 0.00023 0.00012 0.00003 0.00008 0.00007 0.00012 0.00000 -0.00005 -0.00005 -0.00010 -0.00012 -0.00004 -0.00001 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="113">0.00028 -0.00010 -0.00014 -0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00009 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00010 -0.00001 0.00000 -0.00021 -0.00021 0.00013 0.00016 0.00009 0.00000 0.00024 -0.00020 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00011 0.00015 -0.00003 -0.00002 0.00017 -0.00015 -0.00001 0.00013 -0.00012 0.00103 -0.00003 -0.00014 -0.00001 0.00014 0.00025 0.00011 0.00192 0.00178 0.00026 0.00041 0.00007 0.00022 -0.00007 -0.00003 -0.00011 -0.00007 0.00009 0.00022 0.00013 0.00026 0.00091 0.00087 0.00088 0.00084 0.00001 0.00001 -0.00003 -0.00003 -0.00005 0.00003 -0.00017 -0.00010 0.00016 0.00014 0.00020 0.00018 0.00004 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00010 -0.00007 -0.00009 0.00002 -0.00007 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="113">2.66650 2.50844 2.55321 2.61168 1.92283 1.91899 2.60069 1.91803 1.93659 2.69681 2.69922 2.77217 2.66430 2.07381 2.66082 2.07047 2.60433 2.08036 2.67290 2.07105 2.67821 2.07153 2.07042 2.72823 2.07464 2.08675 1.99081 1.92606 2.03017 2.13547 2.09020 2.16023 1.97649 2.12433 2.05482 2.07505 2.15331 2.11784 2.07556 2.08978 2.11029 2.09109 2.08181 2.21849 2.01569 2.04901 2.09678 2.09154 2.09487 2.10414 2.08883 2.09021 2.08250 2.10119 2.09950 2.14982 2.11258 2.02079 2.10146 2.09839 2.08334 2.04495 2.15541 2.08282 3.12948 3.14145 0.00001 3.08736 -0.05533 -0.00176 3.14089 2.88976 -0.25078 2.95027 -0.19245 0.03044 -3.11228 -0.00052 -3.14138 3.14008 -0.00078 0.00056 -3.14142 -3.13999 0.00122 3.14137 -0.00070 -0.00128 3.13984 0.00010 -3.14118 3.14096 -0.00032 -0.00018 -3.14152 -3.14139 0.00046 3.13966 -0.00093 -0.00145 3.14115 0.00029 -3.14149 3.14157 -0.00021 -0.00025 3.14153 3.14109 -0.00032 3.14147 -0.00028 -0.00108 3.14036</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">0.000109 0.000018 0.004176 0.001156</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">-9.487563e-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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 13 14 14 23 24 14 25 26 6 7 8 9 15 10 16 12 17 11 18 11 19 20 13 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4109 1.3275 1.3512 1.3821 1.0175 1.0155 1.3762 1.015 1.0248 1.4271 1.4284 1.467 1.4099 1.0974 1.408 1.0956 1.3782 1.1009 1.4144 1.096 1.4172 1.0962 1.0956 1.4437 1.0979 1.1043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">2 1 14 14 23 14 14 25 6 6 7 5 5 9 5 5 10 5 5 12 6 6 11 7 7 11 9 9 10 8 8 13 1 1 12 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 3 3 3 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">13 14 23 24 24 25 26 26 7 8 8 9 15 15 10 16 16 12 17 17 11 18 18 11 19 19 10 20 20 13 21 21 12 22 22 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">114.0771 110.3674 116.3126 122.3447 119.7546 123.7718 113.2307 121.7264 117.7324 118.8916 123.376 121.3433 118.9215 119.7351 120.9107 119.81 119.2793 127.1078 115.4917 117.4005 120.1368 119.8371 120.0261 120.5584 119.6807 119.7609 119.3184 120.388 120.2935 123.1821 121.0336 115.7844 120.4059 120.2192 119.3749 117.1676 123.4884 119.344</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">13 2 2 1 1 23 23 24 24 25 25 26 26 7 7 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 5 5 17 17 6 6 18 18 7 7 19 19 8 8 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">2 13 13 14 14 14 14 14 14 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">14 12 22 3 4 2 4 2 4 2 3 2 3 9 15 9 15 10 16 10 16 12 17 12 17 11 18 11 18 11 19 11 19 13 21 13 21 10 20 10 20 9 20 9 20 1 22 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">179.2471 179.9936 0.0089 176.8931 -3.1784 -0.115 179.9534 165.4611 -14.4704 169.0231 -11.0499 1.7404 -178.3327 -0.0257 -179.9858 179.9193 -0.0408 0.0267 -180.0026 -179.9157 0.055 179.9349 -0.0902 -0.1233 179.8515 0.0057 -179.9769 179.9654 -0.0171 -0.0078 -179.9974 -179.9786 0.0317 179.88 -0.0611 -0.0944 179.9645 0.014 -179.9949 179.9965 -0.0124 -0.013 179.996 179.9767 -0.0144 179.9983 -0.0169 -0.0578</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.453854"
                                 y3="-0.075793"
                                 z3="-0.128501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.708708"
                                 y3="-0.36954"
                                 z3="0.359404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-6.028353"
                                 y3="-0.47361"
                                 z3="-0.017793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.762227"
                                 y3="1.011014"
                                 z3="-1.406983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.363238"
                                 y3="-0.079716"
                                 z3="0.460749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.300288"
                                 y3="0.465307"
                                 z3="1.357013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.75851"
                                 y3="-0.382379"
                                 z3="-0.852967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.98922"
                                 y3="-0.334932"
                                 z3="0.920776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.60887"
                                 y3="0.712356"
                                 z3="0.937765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.071496"
                                 y3="-0.137736"
                                 z3="-1.263936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.997772"
                                 y3="0.411189"
                                 z3="-0.37219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.098737"
                                 y3="-0.095733"
                                 z3="0.172909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.457528"
                                 y3="-0.363274"
                                 z3="0.668326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.748494"
                                 y3="0.052745"
                                 z3="-0.361702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.002921"
                                 y3="0.702282"
                                 z3="2.376844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.042684"
                                 y3="-0.816131"
                                 z3="-1.549383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.910821"
                                 y3="-0.731885"
                                 z3="1.936883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.329235"
                                 y3="1.139969"
                                 z3="1.633312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.372801"
                                 y3="-0.376251"
                                 z3="-2.282732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.018856"
                                 y3="0.602697"
                                 z3="-0.695065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.027656"
                                 y3="0.316511"
                                 z3="-0.838566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.547051"
                                 y3="-0.789585"
                                 z3="1.678956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.024094"
                                 y3="-1.060651"
                                 z3="0.816534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.781574"
                                 y3="0.205274"
                                 z3="0.018227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.482178"
                                 y3="0.916272"
                                 z3="-2.112405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.850859"
                                 y3="1.214698"
                                 z3="-1.814671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13379999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N4/c11-10(12)14-13-8-4-7-9-5-2-1-3-6-9/h1-8H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,6,7,8,13,5,14,3,4,1,2/E:(2,3)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;s5;s5;s6;s7;s9s10;s8;s1s12;s2s3s4;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.378041 0.000000 3.598271 2.352416 0.000000 2.853814 2.477086 2.395210 0.000000 4.853000 6.079704 8.414449 7.446500 0.000000 5.967386 7.128690 9.476033 8.540587 1.406557 0.000000 5.271393 6.579887 8.826936 7.668765 1.404882 2.428190 0.000000 3.608725 4.731476 7.081418 6.348951 1.471287 2.484295 2.505754 0.000000 7.186110 8.407562 10.745702 9.664600 2.428536 1.396134 2.798035 3.768152 0.000000 6.623688 7.951135 10.181976 8.909251 2.428178 2.797820 1.397383 3.783157 2.420519 0.000000 7.471497 8.771976 11.067244 9.833014 2.806340 2.423742 2.423879 4.277493 1.399260 1.398040 0.000000 2.374410 3.625140 5.944704 5.046691 2.478796 3.642834 3.049336 1.341705 4.837311 4.411024 5.150583 0.000000 1.307763 2.272286 4.623351 4.137223 3.836893 4.878283 4.482151 2.459900 6.166909 5.861281 6.584327 1.470826 0.000000 2.310038 1.333969 1.425960 1.418126 7.160356 8.240575 7.535634 5.892063 9.470162 8.868063 9.752861 4.682744 3.473397 0.000000 6.054630 7.089769 9.417055 8.643505 2.166134 1.088411 3.415832 2.692757 2.156414 3.886227 3.409011 3.887729 4.893879 8.246573 0.000000 4.773454 6.076300 8.222209 7.047379 2.164646 3.416254 1.088826 2.728191 3.886835 2.158189 3.409493 2.840941 4.168309 6.948786 4.317741 0.000000 4.002163 4.894873 7.213848 6.811946 2.171131 2.734789 3.364427 1.093705 4.093853 4.537414 4.831315 2.129672 2.711861 6.158489 2.574351 3.666369 0.000000 8.072084 9.251263 11.589849 10.540286 3.414626 2.155954 3.886869 4.638833 1.088836 3.407122 2.159404 5.755225 7.017912 10.330671 2.481158 4.975670 4.808157 0.000000 7.164789 8.502453 10.645348 9.281173 3.413644 3.886676 2.156432 4.659699 3.407696 1.088862 2.158894 5.109160 6.534650 9.331260 4.975083 2.482084 5.469637 4.306865 0.000000 8.518695 9.832734 12.114140 10.812275 3.894244 3.408887 3.409569 5.365382 2.160143 2.159645 1.087904 6.218209 7.660826 10.786538 4.306089 4.307305 5.899176 2.487082 2.487674 0.000000 2.558228 3.931405 6.107890 4.818879 2.749834 3.989727 2.872521 2.133940 4.980905 4.146122 5.047910 1.094568 2.185718 4.752187 4.435322 2.464639 3.111750 5.956891 4.682900 6.054982 0.000000 2.144456 2.567181 4.802173 4.806509 4.156718 5.017479 5.011418 2.685929 6.379699 6.376017 6.963029 2.201641 1.100513 3.888836 4.838901 4.827947 2.472042 7.142029 7.135157 8.050924 3.141644 0.000000 3.822257 2.459190 1.020165 3.290613 8.451991 9.463866 8.965569 7.051532 10.780453 10.348964 11.183063 6.037812 4.621885 2.062776 9.328960 8.410128 7.032518 11.593444 10.870569 12.250890 6.371279 4.567402 0.000000 4.339319 3.144729 1.014654 2.599654 9.159947 10.173687 9.597787 7.841662 11.438745 10.933925 11.787613 6.691401 5.393639 2.073891 10.077025 9.020432 7.983261 12.253728 11.404064 12.826447 6.808956 5.581039 1.677390 0.000000 3.753773 3.302779 2.572446 1.012386 8.316470 9.453673 8.436920 7.255666 10.543926 9.649016 10.635451 5.935339 5.056433 2.085409 9.601878 7.742207 7.744907 11.444085 9.940837 11.592280 5.633311 5.724473 3.574994 2.594907 0.000000 2.541684 2.693811 3.289473 1.018964 6.743000 7.858758 6.867262 5.771515 8.910402 8.055811 9.001369 4.443661 3.792533 2.065672 8.050197 6.239270 6.366863 9.806544 8.389206 9.951851 4.046777 4.640055 4.101634 3.601047 1.684905 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8030993 0.1856954 0.1790081</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-9.91897 -9.90785 -9.89915 -9.89902 -9.89836 -9.89806 -9.89736 -9.89704 -9.89701 -0.92086 -0.86410 -0.80731 -0.78292 -0.74975 -0.71463 -0.67495 -0.66137 -0.58890 -0.55263 -0.54400 -0.52233 -0.49575 -0.48585 -0.48165 -0.45577 -0.43455 -0.41973 -0.40969 -0.39783 -0.38454 -0.37169 -0.36958 -0.35730 -0.33308 -0.32385 -0.31586 -0.29779 -0.29500 -0.28000 -0.25906 -0.23262 -0.22445 -0.21801 -0.17186 -0.16735</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.07324 -0.03127 -0.02168 0.01386 0.03692 0.05110 0.08386 0.10069 0.10614 0.11343 0.12601 0.13129 0.13816 0.14118 0.14218 0.14816 0.16965 0.17043 0.17814 0.19263 0.21195 0.21811 0.23415 0.24326 0.25614 0.26551 0.27097 0.27752 0.29043 0.30271 0.31776 0.32629 0.33039 0.34039 0.34602 0.35416 0.36268 0.36968 0.37659 0.38231 0.39222 0.40264 0.40515 0.41236 0.42075 0.42116 0.43919 0.44543 0.44678 0.45482 0.45645 0.46651 0.47173 0.48839 0.49504 0.49812 0.50978 0.53327 0.55495 0.56663 0.58052 0.60325 0.60929 0.61723 0.62561 0.65026 0.65546 0.66548 0.67450 0.68217 0.70206 0.71148 0.74994 0.76193 0.83886 0.88617 0.91191 0.91591 0.92928 0.93170 0.94321 0.95388 0.97204 0.98147 0.99384 0.99937 1.01909 1.04999 1.12446 1.16408 1.17632 1.24757 1.26446 1.30860 1.31295 1.36533 1.39632 1.42238 1.49160 1.51747 22.29335 22.36453 22.46506 22.54289 22.56163 22.59640 22.65827 22.68962 22.75754 22.80012 31.41078 31.47326 31.49212 31.56054</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="164">-14.01992 -14.01671 -14.01017 -13.99271 -10.00719 -9.91897 -9.90785 -9.89915 -9.89902 -9.89836 -9.89806 -9.89736 -9.89704 -9.89701 -0.92086 -0.86410 -0.80731 -0.78292 -0.74975 -0.71463 -0.67495 -0.66137 -0.58890 -0.55263 -0.54400 -0.52233 -0.49575 -0.48585 -0.48165 -0.45577 -0.43455 -0.41973 -0.40969 -0.39783 -0.38454 -0.37169 -0.36958 -0.35730 -0.33308 -0.32385 -0.31586 -0.29779 -0.29500 -0.28000 -0.25906 -0.23262 -0.22445 -0.21801 -0.17186 -0.16735 -0.07324 -0.03127 -0.02168 0.01386 0.03692 0.05110 0.08386 0.10069 0.10614 0.11343 0.12601 0.13129 0.13816 0.14118 0.14218 0.14816 0.16965 0.17043 0.17814 0.19263 0.21195 0.21811 0.23415 0.24326 0.25614 0.26551 0.27097 0.27752 0.29043 0.30271 0.31776 0.32629 0.33039 0.34039 0.34602 0.35416 0.36268 0.36968 0.37659 0.38231 0.39222 0.40264 0.40515 0.41236 0.42075 0.42116 0.43919 0.44543 0.44678 0.45482 0.45645 0.46651 0.47173 0.48839 0.49504 0.49812 0.50978 0.53327 0.55495 0.56663 0.58052 0.60325 0.60929 0.61723 0.62561 0.65026 0.65546 0.66548 0.67450 0.68217 0.70206 0.71148 0.74994 0.76193 0.83886 0.88617 0.91191 0.91591 0.92928 0.93170 0.94321 0.95388 0.97204 0.98147 0.99384 0.99937 1.01909 1.04999 1.12446 1.16408 1.17632 1.24757 1.26446 1.30860 1.31295 1.36533 1.39632 1.42238 1.49160 1.51747 22.29335 22.36453 22.46506 22.54289 22.56163 22.59640 22.65827 22.68962 22.75754 22.80012 31.41078 31.47326 31.49212 31.56054</array>
                     <matrix cols="164"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.15983 0.83023 0.89622 0.77227 0.88150 0.89996 1.10863 -0.04156 0.29803 0.29143 1.15975 0.83034 0.88799 0.74523 0.85268 1.01089 1.05316 -0.04376 0.33202 0.29716 1.15925 0.83116 0.83692 0.75755 0.94907 1.05040 1.10402 0.17949 0.31097 0.41773 1.15920 0.83124 0.83362 0.74259 1.00926 1.11077 0.99680 0.22061 0.43040 0.25865 1.17436 0.81394 0.76067 0.39284 0.91147 0.78818 0.91223 -0.11095 0.13286 -0.20122 1.17436 0.81403 0.75297 0.53836 0.91167 0.79002 0.92581 0.07289 0.21870 0.20684 1.17436 0.81401 0.75353 0.53697 0.92377 0.79451 0.90846 0.14317 0.23309 0.12502 1.17436 0.81398 0.75532 0.52356 0.92369 0.78148 0.91857 0.03724 0.24238 0.14899 1.17439 0.81413 0.75617 0.50768 0.91984 0.78505 0.91625 0.07640 0.22928 0.04891 1.17439 0.81412 0.75604 0.50695 0.91280 0.78128 0.92673 -0.00329 0.20805 0.15681 1.17439 0.81415 0.75581 0.51354 0.92997 0.78506 0.90650 0.15029 0.20418 0.01015 1.17443 0.81405 0.76194 0.48698 0.91594 0.78023 0.91530 0.03797 0.21191 0.12217 1.17444 0.81414 0.77552 0.47563 0.89354 0.78491 0.90343 0.07322 0.20934 0.18250 1.17453 0.81456 0.79243 0.20725 0.87217 0.79828 0.81882 0.03226 0.15597 0.15373 0.51971 0.23832 0.51909 0.22908 0.51647 0.25706 0.51974 0.25156 0.51962 0.25171 0.51969 0.24852 0.51365 0.22510 0.51194 0.25844 0.49225 0.19052 0.50139 0.20419 0.49973 0.19470 0.48846 0.17720</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3688 0.8945 -0.8207</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6617</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.6530 -87.6977 -71.2042</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8531 3.8387 -2.3752</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.8653 -18.1794 -1.6859 -2.8531 3.8387 -2.3752</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-169.8995 -11.2315 -15.5374 5.0774 40.6471 -17.6822 -6.0559 2.0355 -0.4088 26.2548</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5033.3184 -223.5422 -423.5547 -142.2967 -182.5272 -72.1147 11.9407 -79.5073 3.4199 -1295.5461 -1055.0582 -108.5590 -59.1226 -51.5985 -49.7968</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.564909"
                                 y3="-0.016747"
                                 z3="-0.103929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.796666"
                                 y3="-0.12642"
                                 z3="0.575332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-6.098676"
                                 y3="-0.217594"
                                 z3="0.209966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.659294"
                                 y3="0.159493"
                                 z3="-1.648585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.356561"
                                 y3="0.095928"
                                 z3="0.442045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.412476"
                                 y3="0.039295"
                                 z3="1.40038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.714249"
                                 y3="0.238849"
                                 z3="-0.933419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.969189"
                                 y3="0.004435"
                                 z3="0.909824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.764198"
                                 y3="0.120651"
                                 z3="1.007923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.064288"
                                 y3="0.320049"
                                 z3="-1.325043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.099563"
                                 y3="0.261578"
                                 z3="-0.358932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.172436"
                                 y3="0.041464"
                                 z3="0.138672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.502531"
                                 y3="-0.058875"
                                 z3="0.690883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.823942"
                                 y3="-0.058401"
                                 z3="-0.29974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.15977"
                                 y3="-0.070546"
                                 z3="2.462636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.930793"
                                 y3="0.285919"
                                 z3="-1.697892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.842316"
                                 y3="-0.105914"
                                 z3="1.997783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.555479"
                                 y3="0.07415"
                                 z3="1.764771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.315961"
                                 y3="0.429579"
                                 z3="-2.386331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.148616"
                                 y3="0.325109"
                                 z3="-0.668506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.115248"
                                 y3="0.150359"
                                 z3="-0.95227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.628918"
                                 y3="-0.171433"
                                 z3="1.782096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.166877"
                                 y3="-0.376882"
                                 z3="1.212633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.929927"
                                 y3="0.028393"
                                 z3="-0.318943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.402161"
                                 y3="0.053593"
                                 z3="-2.332025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.676476"
                                 y3="0.237066"
                                 z3="-1.928524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13379999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N4/c11-10(12)14-13-8-4-7-9-5-2-1-3-6-9/h1-8H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,6,7,8,13,5,14,3,4,1,2/E:(2,3)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;s5;s5;s6;s7;s9s10;s8;s1s12;s2s3s4;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.410903 0.000000 3.553362 2.332607 0.000000 2.608347 2.402433 2.380804 0.000000 4.952943 6.158685 8.464230 7.320997 0.000000 6.164026 7.258091 9.588800 8.629259 1.427084 0.000000 5.350036 6.693411 8.898500 7.408569 1.428380 2.444169 0.000000 3.676682 4.779370 7.105900 6.184604 1.466965 2.492290 2.549064 0.000000 7.414236 8.575346 10.897393 9.790851 2.473367 1.409892 2.825787 3.798055 0.000000 6.749133 8.099713 10.292286 8.731056 2.467622 2.816312 1.408037 3.830649 2.443841 0.000000 7.673762 8.953562 11.222915 9.844233 2.862353 2.447622 2.453626 4.328493 1.414433 1.417245 0.000000 2.405446 3.654299 5.932328 4.831162 2.547710 3.800461 3.085658 1.378170 5.013205 4.491091 5.300003 0.000000 1.327459 2.298035 4.623961 3.935219 3.870203 4.966922 4.528601 2.482206 6.277312 5.932707 6.692716 1.443662 0.000000 2.267886 1.351176 1.382060 1.376216 7.220366 8.410620 7.570616 5.918392 9.678558 8.955172 9.928839 4.673189 3.465993 0.000000 6.273922 7.208123 9.529689 8.837015 2.180745 1.097412 3.439100 2.686167 2.174152 3.913723 3.440109 4.064105 4.987615 8.448109 0.000000 4.779505 6.175869 8.268363 6.591485 2.190139 3.443182 1.095644 2.793582 3.921343 2.166098 3.440132 2.802909 4.196766 6.906507 4.352867 0.000000 4.004288 4.852209 7.168412 6.605616 2.180367 2.642669 3.494988 1.100877 4.051212 4.647980 4.879889 2.123143 2.684866 6.114519 2.363882 3.872510 0.000000 8.333127 9.429613 11.761032 10.770324 3.461670 2.174042 3.921728 4.665817 1.095950 3.439631 2.180161 5.954349 7.140479 10.583580 2.499475 5.017293 4.722354 0.000000 7.263259 8.654207 10.752872 9.009574 3.456919 3.912518 2.170902 4.716595 3.437632 1.096207 2.180047 5.164492 6.600203 9.387748 5.009929 2.486687 5.619024 4.346767 0.000000 8.738486 10.032928 12.290745 10.853521 3.957971 3.442158 3.445650 5.424060 2.183765 2.185290 1.095621 6.378690 7.780453 10.985450 4.346700 4.341797 5.954134 2.517068 2.514053 0.000000 2.597777 3.995374 6.106357 4.597096 2.838471 4.241714 2.830943 2.159790 5.258539 4.199556 5.249636 1.097854 2.160622 4.758275 4.736679 2.181883 3.112141 6.288503 4.665845 6.272723 0.000000 2.111183 2.481418 4.738403 4.589364 4.213224 5.060213 5.138623 2.746261 6.446440 6.504495 7.074175 2.206242 1.104259 3.815101 4.837856 4.999103 2.481493 7.188614 7.285505 8.169580 3.141895 0.000000 3.851909 2.467141 1.017529 3.278273 8.571251 9.590227 9.157459 7.152660 10.944307 10.564196 11.393425 6.104239 4.704197 2.047480 9.415025 8.630338 7.058234 11.744016 11.112732 12.478095 6.448799 4.578162 0.000000 4.370544 3.262058 1.015496 2.634560 9.317860 10.484344 9.666023 7.994153 11.769522 11.044005 12.031816 6.772981 5.521231 2.107860 10.466564 8.971075 8.111289 12.658172 11.441374 13.086578 6.845132 5.705698 1.758470 0.000000 3.608235 3.326071 2.649603 1.014966 8.239843 9.572297 8.238114 7.148853 10.701150 9.523584 10.687496 5.783988 4.935356 2.115907 9.813810 7.363988 7.600406 11.698463 9.725544 11.673109 5.464845 5.586948 3.651671 2.527292 0.000000 2.151546 2.532956 3.262960 1.024849 6.483599 7.834153 6.467735 5.449086 8.937631 7.764696 8.915329 4.073065 3.416857 2.014179 8.130878 5.612223 5.996082 9.944645 8.007852 9.905949 3.693634 4.257707 4.055354 3.635827 1.781702 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0281066 0.1839401 0.1734282</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 30220 LenC2= 4974 LenP2D= 16561.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 164 RedAO= T EigKep= 1.00D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26.</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">-606.185436086159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.238364923002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052928836843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.362816960463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124452037461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-605.988780493436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.374036467027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.370879580186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.382099086750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.417080683314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046201103128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.418180022167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001099338853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.418255162128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075139961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.418277933055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022770927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.418281644548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003711494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.418277522420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004122128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.418277293727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000228694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.418277712992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000419265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.418277789217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.418277801308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.418277801675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.418277801733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.418277801739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-606.418277802</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">6.038142989688e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.902557997991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.470709416487e+02</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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   402653184 MDV=   311014712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014712 LenY=   310987375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.31939846e-01 3.51941198e-01 -3.22883098e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003929224 0.011821680 -0.019102178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021008455 -0.009600877 0.009887228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015852205 0.011419985 0.001616182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008276456 -0.018118052 0.009209362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012457868 -0.003039028 0.006818563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002571221 -0.001219613 0.005679898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001976027 -0.000073812 -0.008190985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027279698 -0.001977358 0.010100686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006515588 0.004398791 0.007511697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000861299 -0.001899214 -0.010288745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010473306 0.002311941 -0.002796609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037403929 -0.003638399 -0.004194740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028330985 0.003294869 -0.005408928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012734233 0.003349651 -0.003437081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002270320 0.000875955 0.004856715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003325954 -0.002674537 -0.002058202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004813003 0.001094097 0.004565813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003339001 0.002079002 0.003031132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001604380 -0.001347438 -0.004491669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005156507 0.000729522 -0.001538642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000441279 0.001110182 -0.000984227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006618094 -0.001008631 0.001654801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006378659 -0.006190438 -0.000344388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008041635 0.006345968 -0.006231022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011040833 -0.001180469 -0.002463359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008538993 0.003136223 0.006598699</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037403929</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009270290</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">-606.435925288939</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435932007112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006718172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435931776884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000230228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435932051143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435932074571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435932080452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435932080571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435932080590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-606.435932081</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.034457930880e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.896828159818e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.445126096033e+02</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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   402653184 MDV=   311014712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014712 LenY=   310987375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-14.023469 -14.015415 -14.007008 -13.984924 -10.006822 -9.913041 -9.911167 -9.901237 -9.900704 -9.900141 -9.899064 -9.898777 -9.898750 -9.897216 -0.919336 -0.857408 -0.808962 -0.772304 -0.740613 -0.704989 -0.668674 -0.655155 -0.585289 -0.554649 -0.539978 -0.523240 -0.508134 -0.491335 -0.477525 -0.454447 -0.435942 -0.422538 -0.407414 -0.391854 -0.376885 -0.372557 -0.365666 -0.354044 -0.327672 -0.323034 -0.308063 -0.299530 -0.289773 -0.279119 -0.260206 -0.232655 -0.220607 -0.211140 -0.174273 -0.158064 -0.077771 -0.031329 -0.012851 0.027847 0.042027 0.045483 0.077852 0.099590 0.102790 0.114071 0.115625 0.130865 0.136644 0.137442 0.141605 0.146985 0.170333 0.177630 0.188607 0.197396 0.218859 0.227743 0.239492 0.246455 0.272741 0.276739 0.278230 0.288119 0.295852 0.301077 0.309318 0.311899 0.328360 0.338325 0.343435 0.349193 0.361717 0.364669 0.372808 0.384995 0.388381 0.394168 0.399645 0.408310 0.416026 0.435956 0.436954 0.438483 0.444247 0.457563 0.460699 0.461921 0.466765 0.469753 0.485515 0.494557 0.510374 0.516879 0.522119 0.578024 0.579596 0.601317 0.615144 0.620119 0.635293 0.640553 0.657265 0.673404 0.678011 0.714247 0.735938 0.758447 0.768823 0.796742 0.857122 0.893133 0.906202 0.914886 0.936887 0.950032 0.958470 0.977085 0.982631 0.997917 1.035867 1.058120 1.081841 1.122003 1.134623 1.168112 1.200642 1.239086 1.274474 1.296853 1.329312 1.386786 1.414863 1.443009 1.487208 1.539029 22.289526 22.364443 22.474638 22.538466 22.559730 22.615780 22.666824 22.696162 22.758557 22.786899 31.416465 31.471397 31.509124 31.553188</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">22.046661 22.046528 22.047125 22.047318 15.960521 15.954388 15.955361 15.955775 15.955743 15.956365 15.954467 15.954281 15.955617 15.954832 1.907282 2.007313 2.021725 1.492087 1.841878 1.672500 1.601960 1.698235 1.697465 1.613429 1.438857 1.490643 1.442615 1.467257 1.226445 1.201571 1.543755 1.519565 1.339564 1.511247 1.267060 1.265043 1.209909 1.569380 0.951158 1.300744 1.271650 1.467267 1.407141 1.730650 1.171320 1.708226 1.130355 1.320352 1.876718 1.595550 1.573587 1.364499 1.618899 1.995329 1.324591 1.537619 1.585881 1.189054 1.291500 1.158413 1.616026 1.293344 1.207397 1.332837 1.268228 1.265572 1.377813 2.335343 1.591756 1.517667 1.133093 1.078520 1.385922 1.328864 1.304013 1.281606 1.354996 1.170588 1.208990 1.343608 1.334483 1.203792 1.434014 1.415750 1.381053 1.482015 1.667218 1.521336 2.027999 1.752282 1.807722 1.539533 1.490687 1.984851 2.334677 1.893804 2.425489 2.317988 2.202921 1.691998 2.265752 2.427470 2.009050 2.032393 2.616952 1.549029 2.302215 2.149949 2.306369 2.204404 2.527793 2.575153 2.299056 2.096999 2.868577 2.034671 1.999257 2.369633 2.158123 2.630364 2.902836 2.285325 2.483014 2.364489 2.680970 3.186146 2.947221 2.938092 2.899001 3.027638 2.971632 2.820904 2.949718 2.851979 3.028300 2.825659 2.931193 2.454402 2.630048 2.618923 2.841716 2.781252 3.103885 2.708488 2.750322 3.571985 3.682544 3.124662 2.935826 3.722001 57.411353 57.402128 57.406361 57.410402 57.405495 57.399094 57.393109 57.396969 57.393637 57.379658 80.074952 80.073657 80.089667 80.047402</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.034457930880D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1539.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T01:57:52.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N N N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.096532 -0.125474 -0.596548 -0.593161 0.425619 -0.405660 -0.406891 -0.319580 -0.228079 -0.233885 -0.244052 -0.220912 -0.286686 0.179993 0.241972 0.251824 0.226461 0.228694 0.228670 0.231795 0.261255 0.229628 0.317229 0.294414 0.305573 0.334335</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">1   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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">1.15988 0.83021 0.89580 0.79137 0.88291 0.85555 1.12838 -0.01661 0.31836 0.29055 1.15987 0.83024 0.89380 0.77822 0.83039 0.98094 1.06902 -0.01757 0.34906 0.28486 1.15905 0.83141 0.82094 0.71748 0.95162 1.20462 1.00302 0.16463 0.53024 0.23897 1.15904 0.83143 0.82092 0.71340 1.01586 1.19996 0.94675 0.23362 0.53619 0.16571 1.17440 0.81396 0.76050 0.40541 0.91454 0.76455 0.91503 -0.12684 0.20282 -0.31477 1.17440 0.81405 0.75303 0.55113 0.91909 0.75956 0.92802 0.06888 0.25503 0.17599 1.17438 0.81404 0.75118 0.55577 0.92993 0.76279 0.91888 0.12165 0.24309 0.11445 1.17439 0.81400 0.75427 0.53987 0.91395 0.76264 0.92798 0.02114 0.26717 0.15110 1.17442 0.81415 0.75483 0.52573 0.92803 0.75445 0.92260 0.07232 0.24478 0.04248 1.17442 0.81412 0.75504 0.52441 0.91522 0.75383 0.93435 -0.02470 0.24882 0.13856 1.17442 0.81418 0.75543 0.52742 0.93360 0.75799 0.90923 0.13619 0.24799 -0.00917 1.17440 0.81405 0.75762 0.49763 0.91762 0.75599 0.93572 0.03957 0.23337 0.09247 1.17442 0.81413 0.77224 0.47422 0.89403 0.76883 0.92531 0.06222 0.21981 0.17904 1.17449 0.81457 0.79611 0.14333 0.87610 0.78803 0.85006 0.01534 0.17055 0.10828 0.51621 0.25779 0.51780 0.25900 0.51534 0.26939 0.51644 0.25951 0.51642 0.26126 0.51600 0.25698 0.51483 0.25271 0.51102 0.25659 0.48592 0.17718 0.49367 0.19556 0.49387 0.20190 0.47155 0.16684</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N N N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.136402 -0.158839 -0.621972 -0.622879 0.490397 -0.399173 -0.386153 -0.326520 -0.233777 -0.234068 -0.247271 -0.218437 -0.284260 0.263143 0.226008 0.223198 0.215264 0.224046 0.222315 0.227014 0.232464 0.232388 0.336896 0.310772 0.304232 0.361613</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.57259383e+00 5.71921715e-02 -7.28195641e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9971 0.1454 -1.8509</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4073</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-36.4351 -90.8814 -69.7176</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4257 9.9292 -1.6431</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.2430 -25.2034 -4.0396 -0.4257 9.9292 -1.6431</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-272.8421 -16.2124 -19.8046 2.2605 2.6886 -51.2765 -10.8234 -4.9303 -3.1647 -0.6441</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4300.2880 -113.3991 -469.7705 -111.2497 122.7159 -113.8949 24.0786 -57.6762 12.2474 -1364.6745 -1024.9630 -122.2949 -24.3974 -52.2404 -25.0623</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">-606.4359321</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.075E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.883E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">21.7414216,-18.7380986,-3.003323,-0.3164621,7.3821103,-1.221596</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5725938 0.0571922 -0.7281956</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="-2.56490885"
                        y3="-0.01674702"
                        z3="-0.10392871">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000097966 0.000019922 -0.000050287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000143422 -0.000000327 0.000020395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000225 0.000017146 -0.000007696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000036278 0.000008234 0.000011320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000036976 0.000007190 -0.000000020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007039 -0.000000708 0.000000040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000019383 -0.000007113 -0.000001116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000020743 -0.000000632 0.000021795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001110 -0.000001009 0.000005002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017892 -0.000007988 -0.000009098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004729 -0.000001324 -0.000000308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015208 0.000003381 -0.000006655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000073991 -0.000010157 -0.000038240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000095876 0.000002509 0.000078476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003305 0.000008405 0.000006237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003754 -0.000004933 0.000003161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005648 0.000009607 0.000000052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001787 0.000007417 0.000006319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000834 -0.000014089 -0.000001336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006059 -0.000010998 0.000001247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003351 -0.000009379 -0.000002715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005801 0.000009033 0.000010260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002092 0.000008228 -0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002579 -0.000007258 -0.000011054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002409 -0.000016735 -0.000016214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000033542 -0.000008421 -0.000019549</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.79666551"
                        y3="-0.12641989"
                        z3="0.57533233"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-6.09867599"
                        y3="-0.21759385"
                        z3="0.2099663"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.65929443"
                        y3="0.1594925"
                        z3="-1.64858538"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.35656074"
                        y3="0.09592786"
                        z3="0.44204527"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.4124755"
                        y3="0.03929489"
                        z3="1.40038049"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.71424851"
                        y3="0.23884931"
                        z3="-0.93341927"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96918931"
                        y3="0.00443481"
                        z3="0.90982363"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.76419819"
                        y3="0.12065142"
                        z3="1.0079228"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.06428763"
                        y3="0.32004875"
                        z3="-1.32504251"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.09956324"
                        y3="0.26157841"
                        z3="-0.35893168"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.17243559"
                        y3="0.04146377"
                        z3="0.13867219"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.50253117"
                        y3="-0.05887488"
                        z3="0.69088277"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.82394227"
                        y3="-0.05840067"
                        z3="-0.29973987"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.15977049"
                        y3="-0.07054642"
                        z3="2.46263614"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9307934"
                        y3="0.28591929"
                        z3="-1.69789247"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.84231556"
                        y3="-0.10591363"
                        z3="1.99778334"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.55547922"
                        y3="0.07414989"
                        z3="1.7647707"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.31596101"
                        y3="0.42957874"
                        z3="-2.38633123"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.14861635"
                        y3="0.32510928"
                        z3="-0.66850644"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.11524804"
                        y3="0.15035864"
                        z3="-0.95227045"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.62891778"
                        y3="-0.17143266"
                        z3="1.7820956"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.16687701"
                        y3="-0.37688184"
                        z3="1.21263306"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.92992682"
                        y3="0.02839286"
                        z3="-0.31894272"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.40216079"
                        y3="0.05359276"
                        z3="-2.33202546"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.6764759"
                        y3="0.23706566"
                        z3="-1.92852443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13379999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N4/c11-10(12)14-13-8-4-7-9-5-2-1-3-6-9/h1-8H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,6,7,8,13,5,14,3,4,1,2/E:(2,3)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;s5;s5;s6;s7;s9s10;s8;s1s12;s2s3s4;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254654</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N4)]</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="-2.56491"
                        y3="-0.01675"
                        z3="-0.10393"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.79667"
                        y3="-0.12642"
                        z3="0.57533"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-6.09868"
                        y3="-0.21759"
                        z3="0.20997"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.65929"
                        y3="0.15949"
                        z3="-1.64859"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.35656"
                        y3="0.09593"
                        z3="0.44205"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.41248"
                        y3="0.0393"
                        z3="1.40038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.71425"
                        y3="0.23885"
                        z3="-0.93342"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96919"
                        y3="0.00444"
                        z3="0.90982"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.7642"
                        y3="0.12065"
                        z3="1.00792"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.06429"
                        y3="0.32005"
                        z3="-1.32504"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.09956"
                        y3="0.26158"
                        z3="-0.35893"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.17244"
                        y3="0.04146"
                        z3="0.13867"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.50253"
                        y3="-0.05888"
                        z3="0.69088"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.82394"
                        y3="-0.0584"
                        z3="-0.29974"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.15977"
                        y3="-0.07055"
                        z3="2.46264"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.93079"
                        y3="0.28592"
                        z3="-1.69789"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.84232"
                        y3="-0.10591"
                        z3="1.99778"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.55548"
                        y3="0.07415"
                        z3="1.76477"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.31596"
                        y3="0.42958"
                        z3="-2.38633"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.14862"
                        y3="0.32511"
                        z3="-0.66851"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.11525"
                        y3="0.15036"
                        z3="-0.95227"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.62892"
                        y3="-0.17143"
                        z3="1.7821"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.16688"
                        y3="-0.37688"
                        z3="1.21263"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.92993"
                        y3="0.02839"
                        z3="-0.31894"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.40216"
                        y3="0.05359"
                        z3="-2.33203"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.67648"
                        y3="0.23707"
                        z3="-1.92852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C10H12N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13379999999995</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/C10H12N4/c11-10(12)14-13-8-4-7-9-5-2-1-3-6-9/h1-8H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,6,7,8,13,5,14,3,4,1,2/E:(2,3)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;s5;s5;s6;s7;s9s10;s8;s1s12;s2s3s4;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;/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-14300.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=000254654-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254654</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000146 0.000034 0.033913 0.009020</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">-1.396955e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">742.4338424540</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-2.564909"
                                 y3="-0.016747"
                                 z3="-0.103929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.796666"
                                 y3="-0.12642"
                                 z3="0.575332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-6.098676"
                                 y3="-0.217594"
                                 z3="0.209966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.659294"
                                 y3="0.159493"
                                 z3="-1.648585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.356561"
                                 y3="0.095928"
                                 z3="0.442045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.412476"
                                 y3="0.039295"
                                 z3="1.40038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.714249"
                                 y3="0.238849"
                                 z3="-0.933419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.969189"
                                 y3="0.004435"
                                 z3="0.909824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.764198"
                                 y3="0.120651"
                                 z3="1.007923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.064288"
                                 y3="0.320049"
                                 z3="-1.325043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.099563"
                                 y3="0.261578"
                                 z3="-0.358932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.172436"
                                 y3="0.041464"
                                 z3="0.138672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.502531"
                                 y3="-0.058875"
                                 z3="0.690883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.823942"
                                 y3="-0.058401"
                                 z3="-0.29974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.15977"
                                 y3="-0.070546"
                                 z3="2.462636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.930793"
                                 y3="0.285919"
                                 z3="-1.697892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.842316"
                                 y3="-0.105914"
                                 z3="1.997783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.555479"
                                 y3="0.07415"
                                 z3="1.764771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.315961"
                                 y3="0.429579"
                                 z3="-2.386331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.148616"
                                 y3="0.325109"
                                 z3="-0.668506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.115248"
                                 y3="0.150359"
                                 z3="-0.95227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.628918"
                                 y3="-0.171433"
                                 z3="1.782096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.166877"
                                 y3="-0.376882"
                                 z3="1.212633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.929927"
                                 y3="0.028393"
                                 z3="-0.318943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.402161"
                                 y3="0.053593"
                                 z3="-2.332025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.676476"
                                 y3="0.237066"
                                 z3="-1.928524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13379999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N4/c11-10(12)14-13-8-4-7-9-5-2-1-3-6-9/h1-8H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,6,7,8,13,5,14,3,4,1,2/E:(2,3)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;s5;s5;s6;s7;s9s10;s8;s1s12;s2s3s4;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.410904 0.000000 3.553362 2.332607 0.000000 2.608346 2.402432 2.380804 0.000000 4.952944 6.158685 8.464230 7.320997 0.000000 6.164026 7.258092 9.588800 8.629259 1.427084 0.000000 5.350037 6.693412 8.898501 7.408569 1.428380 2.444169 0.000000 3.676682 4.779370 7.105900 6.184604 1.466966 2.492290 2.549064 0.000000 7.414236 8.575347 10.897393 9.790850 2.473367 1.409891 2.825787 3.798055 0.000000 6.749134 8.099713 10.292286 8.731056 2.467623 2.816312 1.408037 3.830650 2.443842 0.000000 7.673762 8.953563 11.222914 9.844233 2.862353 2.447621 2.453625 4.328493 1.414434 1.417245 0.000000 2.405446 3.654299 5.932328 4.831161 2.547710 3.800461 3.085659 1.378171 5.013205 4.491091 5.300003 0.000000 1.327459 2.298036 4.623962 3.935219 3.870204 4.966922 4.528601 2.482205 6.277311 5.932707 6.692716 1.443661 0.000000 2.267886 1.351175 1.382060 1.376216 7.220366 8.410620 7.570616 5.918392 9.678557 8.955172 9.928839 4.673188 3.465993 0.000000 6.273922 7.208123 9.529689 8.837014 2.180744 1.097412 3.439099 2.686167 2.174152 3.913723 3.440109 4.064105 4.987614 8.448108 0.000000 4.779504 6.175869 8.268363 6.591484 2.190138 3.443181 1.095645 2.793582 3.921343 2.166098 3.440132 2.802909 4.196766 6.906506 4.352866 0.000000 4.004288 4.852210 7.168412 6.605615 2.180367 2.642669 3.494988 1.100876 4.051211 4.647980 4.879888 2.123143 2.684866 6.114520 2.363881 3.872509 0.000000 8.333127 9.429613 11.761031 10.770324 3.461669 2.174042 3.921727 4.665817 1.095950 3.439632 2.180161 5.954349 7.140479 10.583580 2.499475 5.017293 4.722354 0.000000 7.263259 8.654207 10.752872 9.009574 3.456918 3.912517 2.170901 4.716595 3.437632 1.096206 2.180047 5.164492 6.600203 9.387748 5.009929 2.486687 5.619023 4.346767 0.000000 8.738486 10.032928 12.290745 10.853520 3.957970 3.442156 3.445649 5.424059 2.183765 2.185289 1.095621 6.378690 7.780452 10.985449 4.346699 4.341797 5.954133 2.517068 2.514053 0.000000 2.597777 3.995374 6.106357 4.597096 2.838471 4.241714 2.830943 2.159790 5.258539 4.199557 5.249636 1.097854 2.160621 4.758274 4.736679 2.181883 3.112140 6.288503 4.665845 6.272723 0.000000 2.111184 2.481418 4.738403 4.589364 4.213225 5.060214 5.138624 2.746261 6.446440 6.504496 7.074175 2.206243 1.104259 3.815101 4.837855 4.999103 2.481494 7.188614 7.285505 8.169580 3.141895 0.000000 3.851909 2.467141 1.017529 3.278273 8.571251 9.590227 9.157459 7.152659 10.944307 10.564197 11.393424 6.104239 4.704198 2.047481 9.415025 8.630337 7.058234 11.744016 11.112732 12.478095 6.448798 4.578162 0.000000 4.370544 3.262058 1.015496 2.634561 9.317860 10.484345 9.666023 7.994153 11.769522 11.044006 12.031816 6.772981 5.521231 2.107860 10.466564 8.971075 8.111290 12.658172 11.441374 13.086578 6.845132 5.705698 1.758470 0.000000 3.608235 3.326070 2.649603 1.014966 8.239844 9.572297 8.238114 7.148853 10.701150 9.523585 10.687496 5.783988 4.935356 2.115907 9.813809 7.363988 7.600406 11.698463 9.725544 11.673109 5.464846 5.586948 3.651671 2.527292 0.000000 2.151546 2.532955 3.262960 1.024849 6.483599 7.834153 6.467736 5.449086 8.937631 7.764696 8.915328 4.073065 3.416857 2.014179 8.130878 5.612223 5.996082 9.944645 8.007852 9.905949 3.693634 4.257707 4.055354 3.635827 1.781703 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N4</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="-2.364042"
                                 y3="0.02712"
                                 z3="-0.008369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.569146"
                                 y3="-0.706597"
                                 z3="-0.002668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.885982"
                                 y3="-0.441682"
                                 z3="-0.058733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.514947"
                                 y3="1.500797"
                                 z3="0.06481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.577066"
                                 y3="-0.314871"
                                 z3="0.003932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.669829"
                                 y3="-1.232594"
                                 z3="0.018791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.881244"
                                 y3="1.080589"
                                 z3="-0.016936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.208277"
                                 y3="-0.842485"
                                 z3="0.009487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.005854"
                                 y3="-0.782267"
                                 z3="0.012604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.215618"
                                 y3="1.530008"
                                 z3="-0.023132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.288038"
                                 y3="0.603571"
                                 z3="-0.008573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.037127"
                                 y3="-0.116095"
                                 z3="-0.001484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.271201"
                                 y3="-0.726354"
                                 z3="0.00271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.629533"
                                 y3="0.130799"
                                 z3="0.002009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.458434"
                                 y3="-2.309336"
                                 z3="0.034676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.068373"
                                 y3="1.815121"
                                 z3="-0.028818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.123609"
                                 y3="-1.940009"
                                 z3="0.023611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.82624"
                                 y3="-1.508865"
                                 z3="0.02396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.426013"
                                 y3="2.605714"
                                 z3="-0.039185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.324712"
                                 y3="0.958066"
                                 z3="-0.013535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.052034"
                                 y3="0.981573"
                                 z3="-0.015119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.355311"
                                 y3="-1.827337"
                                 z3="0.014981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.916962"
                                 y3="-1.457708"
                                 z3="-0.104507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.731241"
                                 y3="0.079208"
                                 z3="0.154443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.288205"
                                 y3="2.1394"
                                 z3="-0.09144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.542802"
                                 y3="1.824898"
                                 z3="0.079205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13379999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N4/c11-10(12)14-13-8-4-7-9-5-2-1-3-6-9/h1-8H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,6,7,8,13,5,14,3,4,1,2/E:(2,3)(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;s5;s5;s6;s7;s9s10;s8;s1s12;s2s3s4;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0281068 0.1839401 0.1734282</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= 5886 NPrTT= 30220 LenC2= 4974 LenP2D= 16561.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 164 RedAO= T EigKep= 1.00D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26.</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">-606.211644106591</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.292417105820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080772999229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.352187629436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059770523616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-605.970798165079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.381389464358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.391460024130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.420661859051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.433070500789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041610476659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435819454954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002748954165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435919741654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100286700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435970260996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050519341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435973866028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003605033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435939463934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034402094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435938748235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000715699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435939633754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000885519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435939615877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435939645759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435939647229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435939647338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.435939647365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-606.435939647</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">6.034457012576e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.896827851458e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.445123680991e+02</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=93884725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101530 IEndB=      101530 NGot=   402653184 MDV=   311014440</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014440 LenY=   310987103</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652756 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=93790986.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 2.44D+03 4.71D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 4.99D+02 4.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 1.83D+00 1.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 6.47D-04 2.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 7.69D-08 2.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 5.90D-12 2.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 9.54D-16 2.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 377 with 81 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 206.15 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">429.805 -10.097 133.168 0.489 0.064 55.486</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">947.613 -61.605 273.244 2.350 0.103 79.596</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">PT825S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T02:01:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-14.02347 -14.01541 -14.00700 -13.98493 -10.00682 -9.91304 -9.91118 -9.90124 -9.90071 -9.90015 -9.89907 -9.89878 -9.89876 -9.89722 -0.91934 -0.85741 -0.80896 -0.77230 -0.74062 -0.70499 -0.66868 -0.65516 -0.58529 -0.55465 -0.53998 -0.52324 -0.50813 -0.49133 -0.47753 -0.45445 -0.43594 -0.42254 -0.40742 -0.39186 -0.37689 -0.37256 -0.36567 -0.35405 -0.32768 -0.32304 -0.30807 -0.29953 -0.28978 -0.27912 -0.26021 -0.23266 -0.22061 -0.21114 -0.17427 -0.15807</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.07777 -0.03134 -0.01285 0.02784 0.04203 0.04547 0.07785 0.09958 0.10279 0.11407 0.11561 0.13086 0.13664 0.13744 0.14160 0.14698 0.17032 0.17762 0.18859 0.19739 0.21884 0.22773 0.23948 0.24643 0.27266 0.27673 0.27821 0.28809 0.29582 0.30106 0.30930 0.31191 0.32833 0.33830 0.34343 0.34917 0.36170 0.36463 0.37280 0.38497 0.38837 0.39418 0.39964 0.40829 0.41603 0.43594 0.43694 0.43848 0.44424 0.45754 0.46070 0.46191 0.46676 0.46975 0.48551 0.49456 0.51037 0.51684 0.52211 0.57802 0.57963 0.60132 0.61515 0.62013 0.63528 0.64058 0.65734 0.67346 0.67800 0.71424 0.73595 0.75848 0.76880 0.79674 0.85712 0.89313 0.90619 0.91487 0.93685 0.95003 0.95847 0.97703 0.98260 0.99789 1.03593 1.05812 1.08184 1.12201 1.13457 1.16810 1.20063 1.23909 1.27448 1.29680 1.32929 1.38676 1.41484 1.44297 1.48721 1.53903 22.28952 22.36444 22.47463 22.53846 22.55972 22.61577 22.66682 22.69615 22.75855 22.78689 31.41647 31.47140 31.50912 31.55319</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">N N N N C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.136381 -0.158800 -0.622017 -0.622978 0.490335 -0.399176 -0.386113 -0.326562 -0.233763 -0.234123 -0.247248 -0.218431 -0.284265 0.263244 0.226030 0.223214 0.215275 0.224043 0.222348 0.227006 0.232449 0.232392 0.336899 0.310778 0.304233 0.361608</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.136381 -0.158800 0.025660 0.042863 0.490335 -0.173145 -0.162898 -0.111287 -0.009720 -0.011776 -0.020241 0.014018 -0.051872 0.263244</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.59922096e+00 6.69579076e-01 2.77100465e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.29804981e+02 -1.00967592e+01 1.33167767e+02 4.89438499e-01 6.35480908e-02 5.54863595e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.5555 -0.0001 0.0001 0.0007 4.1718 11.6570 34.7313 47.5504 49.9426</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">34.6558 47.5299 49.9324 101.0644 134.1234 148.6564 204.9898 212.3555 221.9068 295.3525 322.5958 388.4653 402.3771 404.7421 420.9519 440.6344 513.9982 519.4723 536.6594 607.3393 616.1780 640.0724 655.3797 694.3442 730.2269 765.9145 836.5280 841.9886 873.0570 920.2178 928.6714 937.2353 974.6790 985.2592 986.0299 996.6373 1006.1096 1024.8961 1049.1168 1080.1272 1114.2647 1170.7556 1188.7215 1190.2469 1231.3334 1258.3762 1293.9975 1319.1238 1345.3596 1386.1508 1439.3860 1477.5314 1491.1440 1509.4628 1564.7119 1579.2039 1585.2231 1608.1239 1622.4253 1631.3846 3034.9771 3083.8112 3116.3429 3118.0021 3123.9072 3136.8640 3146.7447 3163.2993 3470.3391 3556.2268 3675.6139 3708.6868</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">4.1079 4.8297 4.7879 4.5199 1.7530 3.8709 2.0669 2.4649 4.3428 4.1798 3.0428 2.1437 1.9751 2.8110 2.2175 4.0161 1.8838 1.5223 3.8896 4.3804 5.9728 3.4584 3.9571 1.6836 1.4648 1.7547 4.5191 1.2965 1.5699 1.6128 4.9772 1.5160 1.3904 1.2193 6.0977 1.2283 1.8282 2.1665 1.8942 1.6732 3.2670 1.0726 1.2608 1.6015 1.5883 1.6688 1.6407 1.6398 1.5561 6.0953 2.3933 2.3690 2.1143 3.1259 3.7357 4.3642 1.9633 5.5404 1.6511 4.0114 1.0889 1.0896 1.0865 1.0885 1.0863 1.0914 1.0958 1.1014 1.0498 1.0451 1.0981 1.1044</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0029 0.0064 0.0070 0.0272 0.0186 0.0504 0.0512 0.0655 0.1260 0.2148 0.1866 0.1906 0.1884 0.2713 0.2315 0.4594 0.2932 0.2420 0.6600 0.9520 1.3361 0.8348 1.0014 0.4782 0.4602 0.6065 1.8632 0.5415 0.7050 0.8046 2.5291 0.7846 0.7782 0.6974 3.4930 0.7188 1.0903 1.3408 1.2283 1.1502 2.3899 0.8662 1.0497 1.3368 1.4188 1.5570 1.6186 1.6812 1.6595 6.9003 2.9215 3.0471 2.7699 4.1964 5.3888 6.4125 2.9068 8.4418 2.5606 6.2902 5.9095 6.1051 6.2166 6.2351 6.2458 6.3277 6.3931 6.4937 7.4490 7.7874 8.7406 8.9497</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">2.5731 2.1515 1.1444 5.3340 59.8801 13.1136 20.0453 33.8848 13.8334 10.1537 1.3075 176.8800 141.1696 0.4895 84.4596 14.0188 16.4191 87.2708 15.9580 5.2729 0.2074 10.4074 11.9700 46.6725 143.4626 63.9346 0.6173 0.0338 0.0457 1.3559 101.8290 0.8029 0.0145 50.3720 2.2141 45.7802 2.4068 8.9187 0.7316 15.4830 206.4369 1.1020 1.2121 5.3760 5.1384 41.9190 3.2580 19.6309 18.2830 11.2563 11.1560 364.5059 264.7353 384.0705 144.5879 4.5473 601.5191 30.8760 564.1898 186.2132 26.2163 18.5416 6.0823 28.9615 1.8899 10.4740 46.7065 41.5411 29.1809 139.6273 84.0177 39.0265</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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   </module>
</module>
