<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251396</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.2015"
                        y3="-0.02255"
                        z3="-0.24344"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.60685"
                        y3="2.22773"
                        z3="0.50547"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.62725"
                        y3="1.38983"
                        z3="0.5739"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.6473"
                        y3="-0.73303"
                        z3="0.6890"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.93313"
                        y3="-1.68232"
                        z3="-0.34674"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.17795"
                        y3="-0.52123"
                        z3="0.12126"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.91033"
                        y3="0.39342"
                        z3="0.03052"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.64024"
                        y3="1.8101"
                        z3="0.23816"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4726"
                        y3="0.05156"
                        z3="0.41078"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.09777"
                        y3="-1.90774"
                        z3="-0.06279"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.73085"
                        y3="2.81797"
                        z3="0.15975"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.38499"
                        y3="-2.31061"
                        z3="-0.33162"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.41804"
                        y3="-1.32687"
                        z3="-0.41861"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.71762"
                        y3="-2.6310"
                        z3="0.01178"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.51262"
                        y3="2.60955"
                        z3="0.90816"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.36545"
                        y3="3.84322"
                        z3="0.32608"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.22464"
                        y3="2.78724"
                        z3="-0.82512"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.63318"
                        y3="-3.35966"
                        z3="-0.47884"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.45088"
                        y3="-1.6310"
                        z3="-0.63691"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.45207"
                        y3="-0.10886"
                        z3="0.91316"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.21317"
                        y3="-2.5552"
                        z3="0.11736"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.71674"
                        y3="-1.38566"
                        z3="-0.9370"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <formula concise="C8H9N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11909999999995</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/C8H9N5/c1-5-7-6(3-2-4-10-7)8(11-9)13-12-5/h2-4,11H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,13,8,6,7,9,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s4;;s1s6;s2s7;s3s4s6;s6;s8;s10;s1s12;s10;s11;s11;s11;s12;s13;s4;s5;s5;/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-7253.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=000251396.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">000251396</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="22">2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 10 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">7 13 3 8 9 5 9 20 21 22 7 9 10 8 11 12 14 15 16 17 13 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.3839 1.3337 1.3221 1.342 1.357 1.4337 1.4397 1.0428 1.0275 1.0249 1.4245 1.445 1.4256 1.4571 1.4871 1.3753 1.0925 1.1021 1.1011 1.1021 1.4292 1.088 1.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">7 3 2 5 5 9 4 4 21 7 7 9 1 1 6 2 2 7 3 3 4 6 6 12 8 8 8 15 15 16 10 10 13 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 2 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 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">13 8 9 9 20 20 21 22 22 9 10 10 6 8 8 7 11 11 4 6 6 12 14 14 15 16 17 16 17 17 13 18 18 12 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">118.1269 122.024 122.0617 112.574 113.4357 110.183 106.8892 112.1367 107.3167 116.2781 117.9375 125.7801 122.1674 119.5641 118.2684 120.2115 118.7573 121.0312 114.9109 121.1381 123.6221 119.4161 119.3878 121.1961 110.8692 112.3173 110.9038 107.9929 106.4833 108.0372 119.1307 121.4927 119.3765 123.2162 116.7099 120.0738</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">13 13 7 7 8 3 3 2 2 9 9 20 20 5 5 20 20 9 9 10 10 7 7 10 10 7 7 9 9 1 1 6 6 2 2 2 7 7 7 6 6 14 14 10 10 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">7 7 13 13 3 8 8 9 9 5 5 5 5 9 9 9 9 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">6 8 12 19 9 7 11 4 6 21 22 21 22 3 6 3 6 1 8 1 8 3 4 3 4 12 14 12 14 2 11 2 11 15 16 17 15 16 17 13 18 13 18 1 19 1 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">0.3602 -179.5059 0.2625 -179.8771 -1.6535 0.8557 -179.1584 -172.18 1.4649 -138.4346 104.2212 95.5891 -21.7552 -131.5422 54.9908 -3.8285 -177.2955 179.8947 -0.2376 -0.8112 179.0565 -0.4965 172.579 -179.7278 -6.6523 0.6443 -179.3879 179.864 -0.1682 179.9558 -0.0298 0.0846 -179.901 -120.1415 0.7791 121.7811 59.8443 -179.2351 -58.2331 -0.0729 179.945 179.9599 -0.0222 -0.4091 179.735 179.5734 -0.2825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">116</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4402 LenP2D= 15506.</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= 148 RedAO= T EigKep= 1.16D-03 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 116</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.00076 0.00894 0.01122 0.01311 0.01436 0.01573 0.01653 0.01718 0.01868 0.01907 0.01974 0.02053 0.02202 0.02286 0.02382 0.03131 0.03335 0.07431 0.07489 0.15714 0.15774 0.15861 0.15997 0.16000 0.16016 0.16123 0.16502 0.17138 0.20834 0.21929 0.22575 0.23251 0.24694 0.24972 0.25157 0.25334 0.29515 0.33448 0.33474 0.33565 0.33716 0.33848 0.34430 0.35062 0.35297 0.36321 0.39348 0.39903 0.40640 0.41890 0.42495 0.43166 0.43815 0.46758 0.47535 0.50532 0.53209 0.54875 0.56616 0.59878</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.53224175D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00199809 0.00000615 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000480 0.00000339 0.00000339</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="106">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="106">2.62097 2.54891 2.61843 2.56476 2.58549 2.65285 2.63404 1.94337 1.93854 1.93895 2.73006 2.74444 2.70242 2.73126 2.84810 2.64455 2.06362 2.08750 2.08108 2.08758 2.69785 2.06837 2.07299 2.05434 2.10064 2.11076 2.19291 2.11791 1.97226 1.98549 1.98680 1.99109 2.01608 2.05753 2.20958 2.13726 2.06614 2.07979 2.12113 2.03968 2.12237 1.93690 2.13798 2.20831 2.07870 2.06732 2.13717 1.93768 1.90198 1.93828 1.91471 1.85633 1.91450 2.07885 2.11320 2.09114 2.15970 2.02369 2.09979 0.00051 -3.14074 0.00054 -3.14108 -0.00220 0.00039 3.14147 -3.13848 0.00224 -1.99463 1.96745 1.16394 -1.15716 -3.12728 0.01523 -0.00144 3.14107 3.14065 -0.00129 -0.00107 3.14017 -0.00045 3.14012 3.14128 -0.00133 0.00060 3.14154 -3.14114 -0.00020 -3.14056 0.00156 0.00137 -3.13970 -2.11181 -0.00105 2.10983 1.02928 3.14003 -1.03227 0.00036 3.14154 -3.14055 0.00063 -0.00099 3.14063 3.14101 -0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="106">-0.00004 0.00001 0.00003 -0.00010 -0.00015 0.00002 0.00008 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00010 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00007 0.00007 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00009 -0.00008 0.00008 0.00003 -0.00011 -0.00001 0.00005 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 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 0.00005 -0.00002 0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="106">-0.00012 0.00006 0.00051 -0.00045 -0.00030 -0.00040 0.00017 -0.00002 -0.00005 -0.00010 -0.00015 0.00027 0.00002 0.00034 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00002 -0.00004 -0.00003 0.00031 -0.00009 -0.00027 0.00070 0.00052 0.00027 -0.00003 -0.00006 0.00009 0.00009 -0.00006 -0.00003 0.00009 0.00024 -0.00033 0.00010 0.00005 -0.00015 0.00001 0.00000 -0.00001 -0.00003 0.00009 -0.00003 0.00000 0.00004 -0.00008 0.00001 -0.00005 0.00005 -0.00007 -0.00003 0.00010 -0.00003 -0.00021 0.00024 0.00017 -0.00014 0.00013 0.00019 -0.00013 0.00004 0.00221 0.00056 0.00005 -0.00159 -0.00185 -0.00202 0.00016 -0.00001 -0.00027 -0.00009 -0.00015 0.00003 0.00008 0.00027 -0.00005 0.00014 0.00013 -0.00009 0.00026 0.00004 0.00016 0.00010 -0.00001 -0.00007 -0.00050 -0.00046 -0.00051 -0.00044 -0.00040 -0.00046 0.00005 -0.00010 0.00028 0.00012 -0.00025 -0.00018 -0.00010 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="106">-0.00004 0.00000 -0.00002 0.00000 -0.00018 0.00002 0.00004 0.00005 0.00006 -0.00009 0.00001 -0.00005 -0.00003 0.00008 -0.00002 0.00006 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00000 -0.00002 0.00003 -0.00006 -0.00006 0.00022 -0.00010 0.00035 -0.00019 0.00016 0.00001 0.00002 -0.00004 0.00003 0.00007 -0.00009 0.00000 0.00014 -0.00014 0.00008 0.00010 -0.00018 -0.00003 0.00017 -0.00014 0.00005 0.00004 -0.00003 0.00003 -0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00005 -0.00008 0.00018 -0.00027 -0.00016 0.00066 -0.00034 -0.00041 -0.00092 -0.00074 0.00444 0.00405 -0.00066 -0.00105 -0.00438 -0.00457 0.00036 0.00017 0.00012 -0.00014 0.00026 0.00000 0.00047 0.00067 0.00030 0.00051 -0.00010 0.00046 0.00006 0.00063 -0.00016 -0.00008 0.00009 0.00017 -0.00061 -0.00051 -0.00057 -0.00068 -0.00059 -0.00064 -0.00022 0.00019 -0.00081 -0.00039 0.00043 0.00032 0.00002 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="106">-0.00016 0.00006 0.00049 -0.00045 -0.00048 -0.00037 0.00021 0.00003 0.00001 -0.00019 -0.00014 0.00022 -0.00001 0.00042 0.00000 0.00008 -0.00004 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00008 0.00027 0.00015 -0.00035 0.00104 0.00033 0.00043 -0.00002 -0.00003 0.00005 0.00011 0.00001 -0.00012 0.00009 0.00038 -0.00047 0.00018 0.00015 -0.00033 -0.00002 0.00017 -0.00015 0.00002 0.00013 -0.00006 0.00003 0.00000 -0.00013 0.00000 -0.00002 0.00002 -0.00006 0.00001 0.00005 -0.00011 -0.00003 -0.00004 0.00000 0.00052 -0.00021 -0.00023 -0.00104 -0.00070 0.00665 0.00461 -0.00061 -0.00265 -0.00623 -0.00659 0.00051 0.00015 -0.00015 -0.00023 0.00011 0.00003 0.00054 0.00094 0.00026 0.00066 0.00003 0.00038 0.00032 0.00067 0.00000 0.00002 0.00008 0.00010 -0.00111 -0.00097 -0.00108 -0.00112 -0.00099 -0.00110 -0.00017 0.00009 -0.00053 -0.00027 0.00018 0.00013 -0.00008 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="106">2.62081 2.54897 2.61892 2.56431 2.58501 2.65248 2.63426 1.94341 1.93855 1.93875 2.72992 2.74466 2.70241 2.73169 2.84811 2.64463 2.06358 2.08749 2.08111 2.08759 2.69785 2.06839 2.07298 2.05433 2.10062 2.11067 2.19318 2.11806 1.97192 1.98653 1.98713 1.99151 2.01606 2.05749 2.20964 2.13737 2.06615 2.07966 2.12122 2.04006 2.12191 1.93707 2.13813 2.20798 2.07868 2.06749 2.13702 1.93770 1.90211 1.93823 1.91474 1.85633 1.91438 2.07885 2.11317 2.09116 2.15965 2.02370 2.09984 0.00040 -3.14077 0.00050 -3.14108 -0.00168 0.00018 3.14125 -3.13952 0.00154 -1.98798 1.97206 1.16333 -1.15981 -3.13350 0.00865 -0.00093 3.14122 3.14050 -0.00152 -0.00096 3.14020 0.00009 3.14107 3.14154 -0.00067 0.00063 -3.14127 -3.14081 0.00047 -3.14056 0.00158 0.00145 -3.13960 -2.11292 -0.00203 2.10875 1.02815 3.13904 -1.03337 0.00019 -3.14155 -3.14108 0.00036 -0.00081 3.14077 3.14093 -0.00067</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">0.000154 0.000034 0.008442 0.001997</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">-3.509211e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 10 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">7 13 3 8 9 5 9 20 21 22 7 9 10 8 11 12 14 15 16 17 13 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.387 1.3488 1.3856 1.3572 1.3682 1.4038 1.3939 1.0284 1.0258 1.026 1.4447 1.4523 1.4301 1.4453 1.5072 1.3994 1.092 1.1047 1.1013 1.1047 1.4276 1.0945 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">7 3 2 5 5 9 4 4 21 7 7 9 1 1 6 2 2 7 3 3 4 6 6 12 8 8 8 15 15 16 10 10 13 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 2 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 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">13 8 9 9 20 20 21 22 22 9 10 10 6 8 8 7 11 11 4 6 6 12 14 14 15 16 17 16 17 17 13 18 18 12 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">117.7049 120.3576 120.9376 125.6444 121.347 113.0023 113.7602 113.8352 114.0808 115.5126 117.8876 126.5998 122.4558 118.3811 119.1631 121.5319 116.8651 121.6031 110.9761 122.4971 126.5268 119.1007 118.4486 122.4507 111.021 108.9754 111.0555 109.7047 106.3602 109.6929 119.1092 121.0774 119.8134 123.7418 115.9489 120.3093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">13 13 7 7 8 3 3 2 2 9 9 20 20 5 5 20 20 9 9 10 10 7 7 10 10 7 7 9 9 1 1 6 6 2 2 2 7 7 7 6 6 14 14 10 10 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">7 7 13 13 3 8 8 9 9 5 5 5 5 9 9 9 9 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">6 8 12 19 9 7 11 4 6 21 22 21 22 3 6 3 6 1 8 1 8 3 4 3 4 12 14 12 14 2 11 2 11 15 16 17 15 16 17 13 18 13 18 1 19 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">0.0291 -179.9512 0.031 -179.9706 -0.1259 0.0221 179.9932 -179.8215 0.1283 -114.2841 112.7265 66.6888 -66.3006 -179.1798 0.8728 -0.0825 179.9701 179.9458 -0.0741 -0.0614 179.9187 -0.0259 179.9158 179.982 -0.0762 0.0343 -180.0033 -179.9739 -0.0114 -179.9407 0.0896 0.0784 -179.8913 -120.9979 -0.0603 120.8844 58.9732 179.9107 -59.1446 0.0206 -180.0029 -179.9404 0.0362 -0.0566 179.9451 179.9666</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.201498"
                                 y3="-0.022545"
                                 z3="-0.243443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.606849"
                                 y3="2.22773"
                                 z3="0.505472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.627248"
                                 y3="1.389826"
                                 z3="0.5739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.647295"
                                 y3="-0.733025"
                                 z3="0.688998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.933133"
                                 y3="-1.682321"
                                 z3="-0.346741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.177951"
                                 y3="-0.521229"
                                 z3="0.121259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.910325"
                                 y3="0.393423"
                                 z3="0.030518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.640236"
                                 y3="1.810104"
                                 z3="0.238158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.472604"
                                 y3="0.051559"
                                 z3="0.410776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.097768"
                                 y3="-1.907744"
                                 z3="-0.062792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.730853"
                                 y3="2.817969"
                                 z3="0.159748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.384985"
                                 y3="-2.310609"
                                 z3="-0.331616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.418043"
                                 y3="-1.32687"
                                 z3="-0.418606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.717621"
                                 y3="-2.631001"
                                 z3="0.011777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.512617"
                                 y3="2.609546"
                                 z3="0.908164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.365452"
                                 y3="3.843222"
                                 z3="0.326082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.224639"
                                 y3="2.787241"
                                 z3="-0.825117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.633183"
                                 y3="-3.359655"
                                 z3="-0.478841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.45088"
                                 y3="-1.6310"
                                 z3="-0.636909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.452071"
                                 y3="-0.108859"
                                 z3="0.913156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.213169"
                                 y3="-2.555204"
                                 z3="0.117359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.716737"
                                 y3="-1.385659"
                                 z3="-0.937004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11909999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N5/c1-5-7-6(3-2-4-10-7)8(11-9)13-12-5/h2-4,11H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,13,8,6,7,9,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s4;;s1s6;s2s7;s3s4s6;s6;s8;s10;s1s12;s10;s11;s11;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0926211 0.8301522 0.4811423</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.3913 -1.8922 -1.4317</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.9816 -2.3787 -7.6029 -8.3913 -1.8922 -1.4317</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">69.7355 -48.0187 -22.4862 -18.7112 -44.2405 -15.3356 -2.8651 3.1027 -14.6647 -6.8971</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1203.7957 -1280.8703 -157.4572 16.4247 -87.9039 15.9215 -91.9662 -82.1072 -81.5722 -413.0040 -276.0121 -265.1912 -10.9416 -24.2463 27.4879</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="-2.207488"
                                 y3="-0.005243"
                                 z3="-0.209241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.572576"
                                 y3="2.308007"
                                 z3="0.491697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="1.666761"
                                 y3="1.457972"
                                 z3="0.48058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.743553"
                                 y3="-0.537842"
                                 z3="0.287091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.945212"
                                 y3="-1.910623"
                                 z3="0.073693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.218534"
                                 y3="-0.487767"
                                 z3="-0.001995">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.905856"
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                                 z3="0.012628">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.675068"
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                                 z3="0.26758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.514485"
                                 y3="0.11844"
                                 z3="0.247373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.807689"
                                 y3="2.816911"
                                 z3="0.297808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.358935"
                                 y3="-2.286679"
                                 z3="-0.476991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.407363"
                                 y3="-1.318217"
                                 z3="-0.444781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.8021"
                                 y3="-2.564764"
                                 z3="-0.268389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.551339"
                                 y3="2.546888"
                                 z3="1.068744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.400198"
                                 y3="3.817885"
                                 z3="0.50942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.348927"
                                 y3="2.831256"
                                 z3="-0.665111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.594457"
                                 y3="-3.33729"
                                 z3="-0.673845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.447255"
                                 y3="-1.622154"
                                 z3="-0.616869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.530901"
                                 y3="0.094865"
                                 z3="0.48035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.279057"
                                 y3="-2.413211"
                                 z3="0.903322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.466771"
                                 y3="-2.124756"
                                 z3="-0.783566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11909999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N5/c1-5-7-6(3-2-4-10-7)8(11-9)13-12-5/h2-4,11H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,13,8,6,7,9,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s4;;s1s6;s2s7;s3s4s6;s6;s8;s10;s1s12;s10;s11;s11;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.683911 0.000000 4.198412 1.385613 0.000000 5.004280 3.585228 2.276004 0.000000 5.500986 4.858083 3.625938 1.403828 0.000000 2.482210 2.861019 2.473083 2.542007 3.076528 0.000000 1.386959 2.445961 2.813594 3.782791 4.501410 1.444687 0.000000 2.432761 1.357213 2.379667 4.154655 5.204262 2.492202 1.445323 0.000000 3.751917 2.396057 1.368181 1.393876 2.488824 1.452295 2.450231 2.774932 0.000000 2.859425 4.289427 3.813254 3.134689 3.004705 1.430061 2.462697 3.784389 2.575032 0.000000 2.895081 2.441769 3.735227 5.654050 6.707449 3.887976 2.577494 1.507150 4.280319 5.040189 0.000000 2.448812 5.077423 4.908583 4.524672 4.355497 2.439286 2.786931 4.232249 3.816523 1.399434 5.181537 0.000000 1.348825 4.786076 5.016174 5.260851 5.410159 2.789452 2.341471 3.657302 4.233669 2.437298 4.243858 1.427641 0.000000 3.951236 4.937035 4.182225 2.861156 2.266683 2.173807 3.449687 4.660709 2.823666 1.092020 6.007829 2.188816 3.447556 0.000000 2.874866 3.185732 4.395912 6.177574 7.146440 4.245917 2.889620 2.164763 4.806551 5.250910 1.104659 5.212916 4.153375 6.257993 0.000000 3.972972 2.484327 3.869917 6.016017 7.203350 4.628226 3.470158 2.136274 4.716984 5.898791 1.101262 6.183883 5.320190 6.796567 1.803719 0.000000 2.876378 3.185463 4.395938 6.179876 7.145569 4.248234 2.891302 2.165224 4.808113 5.254100 1.104698 5.216199 4.155729 6.261262 1.768641 1.803621 0.000000 3.419678 6.158238 5.912934 5.251537 4.816928 3.443560 3.880323 5.325474 4.738801 2.176641 6.234081 1.094535 2.188594 2.550427 6.210941 7.254956 6.214520 0.000000 2.077879 5.730106 6.069986 6.349722 6.436127 3.886247 3.319977 4.509623 5.328738 3.434259 4.819762 2.195960 1.096981 4.366574 4.585288 5.920557 4.587102 2.525430 0.000000 5.780542 3.694566 2.309346 1.028389 2.128469 3.397630 4.473118 4.552150 2.029967 4.143144 5.995281 5.522567 6.173786 3.883374 6.584244 6.178791 6.585765 6.275440 7.269573 0.000000 6.094119 5.457506 4.214768 2.045364 1.025831 3.727430 5.131236 5.829681 3.154876 3.558095 7.320916 4.840686 5.945735 2.744302 7.656596 7.802381 7.851027 5.205048 6.941183 2.555929 0.000000 6.084357 5.445370 4.204051 2.046375 1.026046 3.720435 5.121102 5.817639 3.147410 3.556575 7.308172 4.838145 5.938917 2.749452 7.840470 7.789364 7.641887 5.205604 6.934274 2.555057 1.721637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0906930 0.8119836 0.4681114</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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4396 LenP2D= 15464.</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= 148 RedAO= T EigKep= 1.19D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-583.025084480620</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.069639335461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044554854841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.153076542742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083437207281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.155297126038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002220583296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.168504963509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013207837471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170068809234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001563845726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170130583587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061774352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170141524746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010941159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170142488060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000963314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170161030133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018542073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170160983137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170161151525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170161201190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170161207478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170161207725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170161207739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170161207747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.170161207751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-583.170161208</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">5.808221851061e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.868345875766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.494388370185e+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=62531833.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86082 IEndB=       86082 NGot=   402653184 MDV=   341775252</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775252 LenY=   341752907</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=  11026 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">5.69530214e-01 -2.06258270e+00 -3.80669649e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004058242 0.012664777 0.000761653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025238059 0.041902556 -0.000010839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045453013 -0.031380942 0.006002360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013153795 0.026516217 -0.011099201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010979071 -0.021600465 0.006596975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011516131 -0.005659016 -0.000208663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003838499 0.012499021 -0.000765627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008435941 -0.017398633 -0.003005564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006008055 -0.004236868 0.010580715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017797414 -0.002329568 0.004937838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008260660 0.009270450 -0.000476704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015365907 -0.004538944 -0.002773582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003184278 -0.008219911 -0.001843938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198227 0.001442749 -0.001200054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002351094 -0.001509572 0.000301881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004912372 -0.001735873 0.000714571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002025094 -0.001490977 -0.001296859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000921123 -0.004290715 -0.000379634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000797283 0.000735796 0.000108285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009295227 -0.000673377 0.004410429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001612078 -0.006289003 -0.001770609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000474886 0.006322299 -0.009583434</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045453013</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011915057</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">-583.183790643406</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183806829292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016185886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183806895497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183807028270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183807106570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183807113170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183807113481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183807113538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183807113539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183807113538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-583.183807114</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.804646472499e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.858197842653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.446895050625e+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=62531833.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86082 IEndB=       86082 NGot=   402653184 MDV=   341775252</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775252 LenY=   341752907</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=  11026 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="148">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-14.056538 -14.043275 -14.018388 -14.012175 -14.008910 -9.987264 -9.954965 -9.950552 -9.942437 -9.935823 -9.931558 -9.927539 -9.876325 -0.938307 -0.908578 -0.874454 -0.790761 -0.746654 -0.731958 -0.704011 -0.635486 -0.609062 -0.596758 -0.548061 -0.524689 -0.495588 -0.490700 -0.474399 -0.461849 -0.435932 -0.416545 -0.398285 -0.377919 -0.360150 -0.352473 -0.351909 -0.347343 -0.323516 -0.291923 -0.263600 -0.256488 -0.250170 -0.235410 -0.211409 -0.190925 -0.175576 -0.094263 -0.076034 -0.016013 0.018098 0.031871 0.067477 0.103745 0.110566 0.111670 0.120543 0.121003 0.132776 0.136090 0.157262 0.175260 0.178774 0.188217 0.196809 0.203050 0.214559 0.218834 0.238088 0.243977 0.254540 0.270169 0.276419 0.285549 0.289456 0.296589 0.302472 0.309858 0.325630 0.350429 0.356541 0.362843 0.367849 0.375210 0.388214 0.391357 0.400604 0.422101 0.435643 0.445942 0.469215 0.476751 0.478990 0.493702 0.505463 0.529179 0.535063 0.554328 0.568058 0.575362 0.583012 0.605644 0.610955 0.624775 0.651326 0.663790 0.685442 0.704872 0.724072 0.728546 0.768438 0.813620 0.843186 0.865864 0.876224 0.899696 0.913477 0.926247 0.945191 0.969094 0.999705 1.058198 1.087457 1.092772 1.112263 1.151100 1.162435 1.167880 1.220689 1.276822 1.322402 1.357258 1.450242 1.468921 1.480010 1.527972 22.297330 22.476579 22.545020 22.588733 22.636130 22.661623 22.694779 22.742583 31.392257 31.455339 31.503291 31.534188 31.571710</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">22.047571 22.050760 22.047064 22.046894 22.045695 15.954978 15.952907 15.955148 15.953211 15.953930 15.954073 15.954713 15.955547 1.928985 1.968056 1.863841 1.918128 1.758355 1.776610 1.879771 1.700336 1.686579 1.558850 1.690551 1.491591 1.521534 1.320685 1.609269 1.520306 1.634962 1.396745 1.046586 1.363434 1.459940 1.008622 1.374173 1.272521 1.193292 1.349245 1.433453 1.280642 1.801201 1.776253 1.883113 1.715895 2.176307 1.634051 1.704109 1.785013 1.912012 1.592693 1.818094 1.282051 1.408170 1.760153 1.462800 1.616003 1.735917 1.361854 0.962600 1.570027 1.986285 1.682518 1.598577 1.072822 1.325695 2.204348 1.708367 1.254545 1.092421 1.380049 1.267074 1.763144 1.308636 1.452452 2.073502 1.535301 1.405474 2.288890 1.926842 1.724689 1.452582 2.118791 1.508843 2.267561 2.365318 2.847987 2.073783 1.443556 2.219521 2.411009 1.775092 2.922555 2.525120 1.894211 2.542289 2.390941 2.284605 1.942012 2.948800 1.863633 3.230552 2.058897 2.045343 2.236805 2.390819 2.327123 1.930194 2.066569 2.336852 2.541881 2.344925 2.697899 2.706002 3.161964 2.753474 2.744013 2.896431 2.733316 2.869485 2.934998 2.527811 2.908681 2.867643 2.728206 2.852465 2.881149 2.753396 3.007759 3.282690 3.231122 3.688542 3.848218 3.483994 4.075293 57.413788 57.410200 57.404262 57.411844 57.402996 57.392399 57.390080 57.382202 80.088418 80.058754 80.081062 80.067614 80.048433</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.804646472499D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1502.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  9 09:54:06 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N N N N N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.001721 -0.067643 -0.112360 -0.374352 -0.552822 0.242948 -0.126672 0.105941 0.076100 -0.224136 -0.757983 -0.185000 -0.372420 0.265844 0.240396 0.247610 0.240445 0.236107 0.244865 0.298056 0.288320 0.285035</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-9.98726 -9.95496 -9.95055 -9.94244 -9.93582 -9.93156 -9.92754 -9.87632 -0.93831 -0.90858 -0.87445 -0.79076 -0.74665 -0.73196 -0.70401 -0.63549 -0.60906 -0.59676 -0.54806 -0.52469 -0.49559 -0.49070 -0.47440 -0.46185 -0.43593 -0.41654 -0.39829 -0.37792 -0.36015 -0.35247 -0.35191 -0.34734 -0.32352 -0.29192 -0.26360 -0.25649 -0.25017 -0.23541 -0.21141 -0.19093 -0.17558</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.09426 -0.07603 -0.01601 0.01810 0.03187 0.06748 0.10374 0.11057 0.11167 0.12054 0.12100 0.13278 0.13609 0.15726 0.17526 0.17877 0.18822 0.19681 0.20305 0.21456 0.21883 0.23809 0.24398 0.25454 0.27017 0.27642 0.28555 0.28946 0.29659 0.30247 0.30986 0.32563 0.35043 0.35654 0.36284 0.36785 0.37521 0.38821 0.39136 0.40060 0.42210 0.43564 0.44594 0.46921 0.47675 0.47899 0.49370 0.50546 0.52918 0.53506 0.55433 0.56806 0.57536 0.58301 0.60564 0.61095 0.62478 0.65133 0.66379 0.68544 0.70487 0.72407 0.72855 0.76844 0.81362 0.84319 0.86586 0.87622 0.89970 0.91348 0.92625 0.94519 0.96909 0.99971 1.05820 1.08746 1.09277 1.11226 1.15110 1.16243 1.16788 1.22069 1.27682 1.32240 1.35726 1.45024 1.46892 1.48001 1.52797 22.29733 22.47658 22.54502 22.58873 22.63613 22.66162 22.69478 22.74258 31.39226 31.45534 31.50329 31.53419 31.57171</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-14.05654 -14.04328 -14.01839 -14.01218 -14.00891 -9.98726 -9.95496 -9.95055 -9.94244 -9.93582 -9.93156 -9.92754 -9.87632 -0.93831 -0.90858 -0.87445 -0.79076 -0.74665 -0.73196 -0.70401 -0.63549 -0.60906 -0.59676 -0.54806 -0.52469 -0.49559 -0.49070 -0.47440 -0.46185 -0.43593 -0.41654 -0.39829 -0.37792 -0.36015 -0.35247 -0.35191 -0.34734 -0.32352 -0.29192 -0.26360 -0.25649 -0.25017 -0.23541 -0.21141 -0.19093 -0.17558 -0.09426 -0.07603 -0.01601 0.01810 0.03187 0.06748 0.10374 0.11057 0.11167 0.12054 0.12100 0.13278 0.13609 0.15726 0.17526 0.17877 0.18822 0.19681 0.20305 0.21456 0.21883 0.23809 0.24398 0.25454 0.27017 0.27642 0.28555 0.28946 0.29659 0.30247 0.30986 0.32563 0.35043 0.35654 0.36284 0.36785 0.37521 0.38821 0.39136 0.40060 0.42210 0.43564 0.44594 0.46921 0.47675 0.47899 0.49370 0.50546 0.52918 0.53506 0.55433 0.56806 0.57536 0.58301 0.60564 0.61095 0.62478 0.65133 0.66379 0.68544 0.70487 0.72407 0.72855 0.76844 0.81362 0.84319 0.86586 0.87622 0.89970 0.91348 0.92625 0.94519 0.96909 0.99971 1.05820 1.08746 1.09277 1.11226 1.15110 1.16243 1.16788 1.22069 1.27682 1.32240 1.35726 1.45024 1.46892 1.48001 1.52797 22.29733 22.47658 22.54502 22.58873 22.63613 22.66162 22.69478 22.74258 31.39226 31.45534 31.50329 31.53419 31.57171</array>
                        <matrix cols="148"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="148">-0.00001 0.00000 0.00000 0.00005 0.59300 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00722 -0.01821 -0.09870 0.00670 0.05376 -0.00311 0.01351 0.00967 0.00547 0.03515 0.02483 0.00860 -0.00414 -0.00007 0.01319 0.02814 0.00782 -0.00233 -0.00003 -0.01249 0.00908 0.00028 0.01404 0.00014 -0.00799 0.00000 0.00004 0.00003 -0.00834 0.01847 0.04724 -0.00016 0.01473 0.00000 -0.00002 -0.00002 0.00000 -0.00194 -0.00450 -0.02242 -0.02874 -0.00121 -0.01816 0.00133 -0.00161 0.01757 0.02226 -0.03994 -0.02311 0.02481 0.00660 0.00010 -0.03278 -0.00261 0.00191 0.00006 0.01398 -0.00180 -0.00010 -0.00199 -0.00006 -0.00612 0.01138 0.01958 -0.00005 -0.00668 -0.00697 0.01072 -0.00023 0.00660 -0.00067 0.02632 -0.00715 -0.01490 -0.00312 -0.00018 -0.00671 0.01711 -0.00041 -0.01045 0.02869 -0.00015 0.00026 0.00530 0.00660 0.00021 0.01692 0.00020 -0.00865 -0.02641 0.00003 0.00097 -0.00790 -0.02290 -0.00038 0.01050 -0.01094 -0.00025 0.00040 0.00037 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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  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>
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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">4   N  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>
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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">5   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="148">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="148">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="148">1.15978 0.83025 0.89070 0.76239 1.05221 1.03705 0.82593 0.13694 0.05060 0.26635 1.16007 0.82993 0.91381 0.80830 0.87958 1.10881 0.83321 0.01281 0.26591 0.27984 1.15994 0.83010 0.89934 0.78923 1.05170 0.90867 0.89682 0.26829 0.05313 0.30465 1.15907 0.83130 0.81651 0.71396 0.97423 0.88946 1.23950 0.20365 0.07495 0.47080 1.15925 0.83129 0.82992 0.75907 1.23036 0.86317 0.97995 0.53057 0.17950 0.21032 1.17429 0.81392 0.75286 0.40668 0.89891 0.92372 0.80362 -0.08070 -0.13967 0.21442 1.17436 0.81378 0.75991 0.44763 0.86868 0.93279 0.78234 0.12888 -0.01293 0.21328 1.17441 0.81392 0.76919 0.34949 0.88139 0.90382 0.77121 -0.05056 0.07618 0.21205 1.17441 0.81393 0.77505 0.30307 0.87461 0.88065 0.78938 0.05108 0.02897 0.19310 1.17442 0.81397 0.76022 0.55029 0.95683 0.92549 0.71751 0.06947 0.09873 0.20608 1.17418 0.81431 0.72625 0.70706 0.90437 0.90327 0.92963 0.16717 0.19865 0.21952 1.17439 0.81411 0.75431 0.52661 0.91561 0.93614 0.76308 -0.08468 0.14009 0.24349 1.17444 0.81411 0.77241 0.50106 0.96212 0.87347 0.73995 0.17440 0.13773 0.21483 0.50593 0.17707 0.50611 0.25769 0.50682 0.24988 0.50609 0.25766 0.51329 0.25587 0.51600 0.24031 0.48707 0.19330 0.49685 0.19625 0.49675 0.19671</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N N N N N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.012216 -0.092261 -0.161860 -0.373443 -0.573395 0.231940 -0.108715 0.098905 0.115757 -0.273025 -0.744396 -0.183143 -0.364517 0.317001 0.236196 0.243307 0.236247 0.230841 0.243695 0.319629 0.306905 0.306549</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">8.44825970e-01 -2.46568743e+00 -3.08918858e-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">2.1473 -6.2672 -0.7852</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6712</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.5968 -74.3538 -76.1581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.0543 -0.0999 -1.3265</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.1061 -3.6509 -5.4552 -11.0543 -0.0999 -1.3265</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.9332 -55.3291 -12.2005 -12.4992 -52.7776 -5.7318 2.9141 -5.9379 -13.0481 -8.9999</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1282.4971 -1353.3436 -139.5205 13.9595 -53.5243 22.3131 -100.4132 -73.6387 -101.9078 -408.6894 -264.8486 -254.2545 -27.6839 -19.5904 12.7133</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-583.1838071</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.489E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.022E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.7701977,-2.7143808,-4.0558169,-8.2186281,-0.0742574,-0.9862357</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H9N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.844826 -2.4656874 -0.3089189</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="-2.20748833"
                        y3="-0.0052434"
                        z3="-0.20924146">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000038797 0.000016266 0.000012613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000097433 -0.000057985 -0.000032669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018523 -0.000168121 -0.000010689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000029295 -0.000172833 -0.000027958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000084093 0.000048785 -0.000009074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011702 -0.000002669 0.000019280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000106627 -0.000116484 -0.000035245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000163115 0.000221096 0.000060184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013640 0.000308341 0.000023264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000104543 0.000039454 0.000015272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008818 -0.000072773 -0.000005176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002715 -0.000054112 -0.000013488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000040029 0.000032474 0.000003324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000034943 -0.000024701 -0.000004485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008964 -0.000000461 0.000000707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006404 0.000012658 0.000001662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005292 0.000005754 -0.000004379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004078 -0.000012617 -0.000002011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006155 -0.000004994 0.000003222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000023218 0.000072025 -0.000016217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000034100 -0.000052897 -0.000000880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000032917 -0.000016206 0.000022745</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.57257559"
                        y3="2.30800705"
                        z3="0.49169682"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.66676084"
                        y3="1.45797238"
                        z3="0.48057963"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.74355269"
                        y3="-0.53784174"
                        z3="0.28709113"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.94521241"
                        y3="-1.91062287"
                        z3="0.07369336"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.21853413"
                        y3="-0.48776663"
                        z3="-0.00199536"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.90585562"
                        y3="0.41923562"
                        z3="0.01262757"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.67506827"
                        y3="1.82305023"
                        z3="0.26757977"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.51448512"
                        y3="0.11844044"
                        z3="0.24737293"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.04117598"
                        y3="-1.87106502"
                        z3="-0.25519832"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.80768908"
                        y3="2.81691076"
                        z3="0.2978078"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.35893461"
                        y3="-2.28667921"
                        z3="-0.47699069"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.40736265"
                        y3="-1.3182169"
                        z3="-0.44478061"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.80210007"
                        y3="-2.56476444"
                        z3="-0.26838934"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.551339"
                        y3="2.54688804"
                        z3="1.06874421"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.40019824"
                        y3="3.81788507"
                        z3="0.50942041"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.34892738"
                        y3="2.83125593"
                        z3="-0.66511106"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.59445723"
                        y3="-3.33729025"
                        z3="-0.67384498"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.44725487"
                        y3="-1.62215365"
                        z3="-0.61686916"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.53090076"
                        y3="0.09486467"
                        z3="0.48035005"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.27905739"
                        y3="-2.41321076"
                        z3="0.90332164"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.46677126"
                        y3="-2.12475633"
                        z3="-0.78356634"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11909999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9N5/c1-5-7-6(3-2-4-10-7)8(11-9)13-12-5/h2-4,11H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,13,8,6,7,9,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s4;;s1s6;s2s7;s3s4s6;s6;s8;s10;s1s12;s10;s11;s11;s11;s12;s13;s4;s5;s5;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251396</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H9N5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.20749"
                        y3="-0.00524"
                        z3="-0.20924"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.57258"
                        y3="2.30801"
                        z3="0.4917"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.66676"
                        y3="1.45797"
                        z3="0.48058"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.74355"
                        y3="-0.53784"
                        z3="0.28709"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.94521"
                        y3="-1.91062"
                        z3="0.07369"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.21853"
                        y3="-0.48777"
                        z3="-0.0020"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.90586"
                        y3="0.41924"
                        z3="0.01263"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.67507"
                        y3="1.82305"
                        z3="0.26758"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.51449"
                        y3="0.11844"
                        z3="0.24737"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.04118"
                        y3="-1.87107"
                        z3="-0.2552"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.80769"
                        y3="2.81691"
                        z3="0.29781"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.35894"
                        y3="-2.28668"
                        z3="-0.47699"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.40736"
                        y3="-1.31822"
                        z3="-0.44478"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.8021"
                        y3="-2.56476"
                        z3="-0.26839"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.55134"
                        y3="2.54689"
                        z3="1.06874"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.4002"
                        y3="3.81789"
                        z3="0.50942"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.34893"
                        y3="2.83126"
                        z3="-0.66511"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.59446"
                        y3="-3.33729"
                        z3="-0.67385"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.44726"
                        y3="-1.62215"
                        z3="-0.61687"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.5309"
                        y3="0.09487"
                        z3="0.48035"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.27906"
                        y3="-2.41321"
                        z3="0.90332"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.46677"
                        y3="-2.12476"
                        z3="-0.78357"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <formula concise="C8H9N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11909999999995</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/C8H9N5/c1-5-7-6(3-2-4-10-7)8(11-9)13-12-5/h2-4,11H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,13,8,6,7,9,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s4;;s1s6;s2s7;s3s4s6;s6;s8;s10;s1s12;s10;s11;s11;s11;s12;s13;s4;s5;s5;/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-13255.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=000251396-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">000251396</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="22">2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000320 0.000076 0.019444 0.005789</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">-1.089772e-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">749.8598769400</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.207488"
                                 y3="-0.005243"
                                 z3="-0.209241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.572576"
                                 y3="2.308007"
                                 z3="0.491697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.666761"
                                 y3="1.457972"
                                 z3="0.48058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.743553"
                                 y3="-0.537842"
                                 z3="0.287091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.945212"
                                 y3="-1.910623"
                                 z3="0.073693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.218534"
                                 y3="-0.487767"
                                 z3="-0.001995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.905856"
                                 y3="0.419236"
                                 z3="0.012628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.675068"
                                 y3="1.82305"
                                 z3="0.26758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.514485"
                                 y3="0.11844"
                                 z3="0.247373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.041176"
                                 y3="-1.871065"
                                 z3="-0.255198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.807689"
                                 y3="2.816911"
                                 z3="0.297808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.358935"
                                 y3="-2.286679"
                                 z3="-0.476991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.407363"
                                 y3="-1.318217"
                                 z3="-0.444781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.8021"
                                 y3="-2.564764"
                                 z3="-0.268389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.551339"
                                 y3="2.546888"
                                 z3="1.068744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.400198"
                                 y3="3.817885"
                                 z3="0.50942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.348927"
                                 y3="2.831256"
                                 z3="-0.665111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.594457"
                                 y3="-3.33729"
                                 z3="-0.673845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.447255"
                                 y3="-1.622154"
                                 z3="-0.616869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.530901"
                                 y3="0.094865"
                                 z3="0.48035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.279057"
                                 y3="-2.413211"
                                 z3="0.903322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.466771"
                                 y3="-2.124756"
                                 z3="-0.783566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11909999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N5/c1-5-7-6(3-2-4-10-7)8(11-9)13-12-5/h2-4,11H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,13,8,6,7,9,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s4;;s1s6;s2s7;s3s4s6;s6;s8;s10;s1s12;s10;s11;s11;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.683910 0.000000 4.198411 1.385613 0.000000 5.004280 3.585228 2.276004 0.000000 5.500986 4.858083 3.625938 1.403828 0.000000 2.482209 2.861019 2.473083 2.542007 3.076527 0.000000 1.386959 2.445961 2.813594 3.782792 4.501411 1.444687 0.000000 2.432761 1.357213 2.379667 4.154655 5.204261 2.492202 1.445323 0.000000 3.751916 2.396057 1.368181 1.393877 2.488823 1.452295 2.450231 2.774932 0.000000 2.859425 4.289427 3.813254 3.134689 3.004704 1.430061 2.462698 3.784389 2.575032 0.000000 2.895081 2.441769 3.735227 5.654050 6.707449 3.887976 2.577494 1.507151 4.280319 5.040189 0.000000 2.448812 5.077424 4.908583 4.524672 4.355497 2.439286 2.786931 4.232249 3.816522 1.399434 5.181537 0.000000 1.348825 4.786076 5.016174 5.260851 5.410159 2.789452 2.341472 3.657303 4.233669 2.437298 4.243858 1.427641 0.000000 3.951236 4.937034 4.182224 2.861155 2.266683 2.173806 3.449687 4.660708 2.823665 1.092020 6.007829 2.188817 3.447557 0.000000 2.874866 3.185733 4.395912 6.177574 7.146440 4.245917 2.889619 2.164763 4.806551 5.250909 1.104658 5.212916 4.153375 6.257992 0.000000 3.972971 2.484327 3.869917 6.016017 7.203350 4.628226 3.470157 2.136274 4.716984 5.898791 1.101262 6.183883 5.320190 6.796566 1.803719 0.000000 2.876378 3.185463 4.395938 6.179876 7.145569 4.248234 2.891302 2.165224 4.808113 5.254100 1.104698 5.216199 4.155729 6.261261 1.768640 1.803620 0.000000 3.419679 6.158238 5.912933 5.251537 4.816927 3.443559 3.880323 5.325473 4.738801 2.176640 6.234081 1.094534 2.188594 2.550427 6.210941 7.254956 6.214520 0.000000 2.077880 5.730107 6.069986 6.349723 6.436127 3.886247 3.319977 4.509623 5.328738 3.434259 4.819762 2.195960 1.096981 4.366574 4.585288 5.920557 4.587103 2.525430 0.000000 5.780542 3.694565 2.309346 1.028389 2.128470 3.397630 4.473119 4.552150 2.029967 4.143144 5.995281 5.522567 6.173787 3.883374 6.584244 6.178791 6.585764 6.275440 7.269574 0.000000 6.094119 5.457506 4.214768 2.045364 1.025832 3.727430 5.131237 5.829681 3.154876 3.558095 7.320916 4.840686 5.945735 2.744302 7.656596 7.802381 7.851027 5.205047 6.941183 2.555930 0.000000 6.084357 5.445369 4.204051 2.046374 1.026046 3.720434 5.121102 5.817638 3.147409 3.556575 7.308172 4.838145 5.938917 2.749452 7.840469 7.789363 7.641887 5.205603 6.934274 2.555056 1.721637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H9N5</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="-1.93048"
                                 y3="1.249875"
                                 z3="0.002425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.781081"
                                 y3="-2.250135"
                                 z3="0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.596673"
                                 y3="-2.102758"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.561967"
                                 y3="-0.954815"
                                 z3="-0.006106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.454953"
                                 y3="0.128298"
                                 z3="0.007175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.387285"
                                 y3="0.361444"
                                 z3="-0.001824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.04614"
                                 y3="0.181422"
                                 z3="0.000592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.587681"
                                 y3="-1.158612"
                                 z3="0.000697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.171251"
                                 y3="-0.861076"
                                 z3="-0.00229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.893458"
                                 y3="1.698927"
                                 z3="-0.003662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.073734"
                                 y3="-1.40991"
                                 z3="0.000725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.009256"
                                 y3="2.768282"
                                 z3="-0.002324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.410373"
                                 y3="2.49439"
                                 z3="0.001287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.975581"
                                 y3="1.845606"
                                 z3="-0.00544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.553064"
                                 y3="-0.951996"
                                 z3="-0.882919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.253167"
                                 y3="-2.496455"
                                 z3="-0.000813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.55322"
                                 y3="-0.954678"
                                 z3="0.885719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.342616"
                                 y3="3.804713"
                                 z3="-0.003614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.135386"
                                 y3="3.317627"
                                 z3="0.003297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.899263"
                                 y3="-1.926317"
                                 z3="-0.005171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.014246"
                                 y3="0.213375"
                                 z3="-0.848561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.000047"
                                 y3="0.205678"
                                 z3="0.8730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11909999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N5/c1-5-7-6(3-2-4-10-7)8(11-9)13-12-5/h2-4,11H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,13,8,6,7,9,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s4;;s1s6;s2s7;s3s4s6;s6;s8;s10;s1s12;s10;s11;s11;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0906930 0.8119836 0.4681114</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= 4656 NPrTT= 24171 LenC2= 4396 LenP2D= 15464.</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= 148 RedAO= T EigKep= 1.19D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-583.041457897035</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.079186707441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037728810406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.152751092169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073564384728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.906658940376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.246092151792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.154583726981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247924786605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183168022567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028584295586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183633932532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000465909965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183717039349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083106817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183724531502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007492153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183817114421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092582919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183816754909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000359512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183817381034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000626125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183817407723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183817424987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183817427951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183817428179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183817428187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.183817428190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-583.183817428</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">5.804646321880e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.858197722334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.446893957784e+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=62532077.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86326 IEndB=       86326 NGot=   402653184 MDV=   341775008</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775008 LenY=   341752663</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652812 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=62452402.</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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 4.75D+02 1.55D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.80D+02 3.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 7.80D-01 1.56D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 4.40D-04 2.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 1.00D-07 3.75D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 2.26D-11 4.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 2.15D-15 6.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 328 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 124.88 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">163.820 -1.991 153.499 -0.069 0.012 57.335</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">345.449 -15.200 351.442 -0.385 0.012 89.867</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">PT800.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  9 09:57:34 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-14.05653 -14.04328 -14.01838 -14.01217 -14.00891 -9.98726 -9.95497 -9.95056 -9.94245 -9.93582 -9.93156 -9.92754 -9.87632 -0.93831 -0.90858 -0.87445 -0.79076 -0.74666 -0.73196 -0.70401 -0.63549 -0.60906 -0.59676 -0.54806 -0.52469 -0.49559 -0.49070 -0.47440 -0.46185 -0.43593 -0.41655 -0.39829 -0.37792 -0.36015 -0.35247 -0.35191 -0.34734 -0.32352 -0.29192 -0.26360 -0.25649 -0.25017 -0.23541 -0.21141 -0.19092 -0.17557</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.09427 -0.07604 -0.01602 0.01809 0.03188 0.06748 0.10373 0.11056 0.11167 0.12054 0.12100 0.13277 0.13608 0.15725 0.17526 0.17878 0.18822 0.19680 0.20303 0.21457 0.21884 0.23807 0.24391 0.25452 0.27017 0.27641 0.28552 0.28943 0.29653 0.30248 0.30984 0.32562 0.35044 0.35654 0.36284 0.36786 0.37521 0.38824 0.39135 0.40060 0.42211 0.43561 0.44591 0.46923 0.47678 0.47896 0.49370 0.50546 0.52920 0.53508 0.55433 0.56806 0.57537 0.58301 0.60566 0.61096 0.62482 0.65130 0.66384 0.68543 0.70494 0.72409 0.72852 0.76841 0.81359 0.84318 0.86584 0.87620 0.89970 0.91347 0.92623 0.94517 0.96907 0.99963 1.05819 1.08744 1.09262 1.11223 1.15105 1.16242 1.16783 1.22068 1.27679 1.32236 1.35724 1.45023 1.46893 1.48000 1.52800 22.29733 22.47658 22.54501 22.58873 22.63613 22.66162 22.69478 22.74258 31.39225 31.45534 31.50329 31.53419 31.57171</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">N N N N N C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.012097 -0.092229 -0.161828 -0.373523 -0.573357 0.231988 -0.108940 0.098906 0.115811 -0.273049 -0.744384 -0.183112 -0.364574 0.317026 0.236199 0.243306 0.236244 0.230850 0.243712 0.319624 0.306890 0.306538</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">N N N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.012097 -0.092229 -0.161828 -0.053899 0.040071 0.231988 -0.108940 0.098906 0.115811 0.043978 -0.028636 0.047738 -0.120862</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.01473386e+00 1.68213826e+00 5.90156983e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.63820204e+02 -1.99112300e+00 1.53498563e+02 -6.85429922e-02 1.22218513e-02 5.73345658e+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">-7.6490 -3.3920 0.0000 0.0001 0.0006 4.3613 41.0349 92.0489 114.3199</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">40.9846 92.0429 114.3197 122.8886 186.2709 220.1803 253.5794 322.3575 359.9880 363.3647 425.2291 446.3347 473.0521 479.2633 522.7632 582.9656 608.3112 647.2021 665.2610 673.0021 682.7416 754.7748 806.8215 811.4248 833.1982 961.9265 965.5363 1017.8141 1024.4774 1042.3604 1042.9650 1074.2154 1098.9689 1142.3955 1218.0803 1230.8705 1245.3936 1250.7965 1322.2966 1357.7889 1380.1532 1391.2082 1414.2386 1451.9428 1452.8625 1462.0308 1493.9050 1512.2286 1540.4960 1583.8285 1673.8812 2993.8202 3073.4241 3118.6187 3121.3071 3155.8794 3180.5611 3421.1800 3437.5219 3544.7351</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">3.4558 2.8181 4.0352 1.2609 4.3183 4.4795 3.0131 1.9787 1.7524 4.7250 4.9494 4.2824 4.6389 7.3368 6.9856 2.7997 3.4844 1.1304 2.4604 3.8764 6.5200 7.0779 2.2334 6.7236 2.0994 1.4285 2.0477 4.5652 1.3206 2.7717 1.5150 3.7175 4.6886 1.5953 2.2376 5.1452 1.1593 2.5943 6.0584 2.9311 2.1045 1.3082 2.0760 1.0468 3.4320 1.2342 2.7288 3.8671 4.4734 6.3736 1.1416 1.0363 1.0967 1.1003 1.0898 1.0927 1.0973 1.0415 1.0745 1.1040</array>
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</module>
