<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000083688</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="2.9509" y3="1.4944" z3="0.0002"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.5519"
                        y3="-1.0804"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.7647"
                        y3="0.4740"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6459"
                        y3="0.3114"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5125"
                        y3="1.0886"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7005"
                        y3="-1.6948"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8587"
                        y3="-0.9176"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7716"
                        y3="-1.9454"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0032"
                        y3="1.3049"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9194"
                        y3="0.9649"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.4442"
                        y3="2.1747"
                        z3="0.0016"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.7927"
                        y3="-2.7777"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.8285"
                        y3="-1.4084"
                        z3="0.0020"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.3760"
                        y3="-1.7576"
                        z3="0.8938"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.5160"
                        y3="-3.0108"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.3758"
                        y3="-1.7577"
                        z3="-0.8939"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.8548"
                        y3="2.2326"
                        z3="-0.5627"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.8375"
                        y3="0.7745"
                        z3="-0.4713"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.2855"
                        y3="1.5576"
                        z3="1.0271"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <formula concise="C 9 H 9 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</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/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,5,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/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-29562.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=000083688.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000083688</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">14 12 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="19">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">2 0 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="19">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 2 2 3 3 3 4 4 5 6 6 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">10 4 6 8 5 7 9 5 10 11 7 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.1595 1.395 1.395 1.4953 1.3949 1.3948 1.4914 1.395 1.4314 1.0882 1.3948 1.0868 1.0869 1.0952 1.0956 1.0951 1.0953 1.0953 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">4 4 6 5 5 7 2 2 5 3 3 4 2 2 7 3 3 6 2 2 2 14 14 15 3 3 3 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">6 8 8 7 9 9 5 10 10 4 11 11 7 12 12 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">119.9954 121.4801 118.5245 120.0069 120.0001 119.993 119.9949 121.0285 118.9766 119.9988 119.7408 120.2603 120.0052 120.9981 118.9967 119.9989 120.7075 119.2935 110.5459 111.8531 110.5409 107.1825 109.4074 107.1843 111.0511 111.2596 110.0684 106.9796 108.7615 108.6187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A31 A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.007</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9954</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">6 6 8 8 4 4 8 8 4 4 4 6 6 6 7 7 9 9 5 5 9 9 5 5 5 7 7 7 2 2 10 10 2 2 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">5 10 5 10 7 12 7 12 14 15 16 14 15 16 4 11 4 11 6 13 6 13 17 18 19 17 18 19 3 11 3 11 3 13 3 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-0.0047 179.981 179.995 -0.0193 0.0095 -179.9728 -179.9902 0.0275 60.649 -179.996 -60.642 -119.3513 0.0037 119.3577 0.0 -179.8753 179.9731 0.0977 0.0047 179.8823 -179.9683 -0.0908 33.4363 152.4825 -87.0623 -146.5907 -27.5444 92.9108 0.0 179.8747 -179.986 -0.1113 -0.0095 -179.8887 179.9731 0.0939</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>
                  </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">97</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 3081 NPrTT= 15813 LenC2= 2978 LenP2D= 10857.</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= 118 RedAO= T EigKep= 6.14D-04 NBF= 118</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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 8 out of a maximum of 97</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="51">0.00603 0.00830 0.01573 0.01661 0.02130 0.02152 0.02156 0.02156 0.02156 0.02157 0.02161 0.06593 0.07189 0.07194 0.07273 0.07285 0.08778 0.15255 0.15580 0.16000 0.16000 0.16001 0.16002 0.16002 0.16035 0.16242 0.21482 0.22515 0.23707 0.24841 0.24947 0.25084 0.32991 0.33766 0.34189 0.34207 0.34221 0.34258 0.34365 0.34931 0.35114 0.35170 0.35804 0.40816 0.41637 0.42387 0.45581 0.46410 0.46788 0.48663 1.14861</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.24337284D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00145524 0.00000258 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000249 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="87">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="87">2.26154 2.70311 2.67219 2.86461 2.67114 2.68069 2.86934 2.68593 2.72238 2.07054 2.66971 2.07108 2.07239 2.08978 2.08362 2.08978 2.08618 2.08593 2.09223 2.04476 2.11542 2.12300 2.05519 2.11188 2.11599 2.11375 2.08825 2.08118 2.11348 2.09447 2.07524 2.12260 2.07492 2.08566 2.11658 2.08229 2.08432 1.94334 1.93894 1.94346 1.88724 1.86058 1.88716 1.94772 1.94492 1.93734 1.88535 1.87195 1.87311 3.13315 3.14412 0.00018 -3.13705 3.13875 0.00152 -0.00021 3.13685 -3.13876 -0.00171 1.03686 3.14150 -1.03707 -2.10789 -0.00325 2.10137 -0.00606 3.13463 3.11867 -0.02383 0.00604 -3.13426 -3.11865 0.02424 0.56784 2.67720 -1.51927 -2.59121 -0.48185 1.60487 0.00305 -3.13764 3.14030 -0.00039 -0.00299 3.13731 -3.14002 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="87">0.00002 0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 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="87">-0.00010 0.00017 0.00002 -0.00023 0.00004 0.00005 -0.00015 -0.00010 0.00002 0.00003 -0.00004 0.00003 0.00002 0.00003 0.00001 0.00004 0.00000 0.00000 0.00006 -0.00005 0.00001 0.00004 -0.00003 0.00005 -0.00002 0.00000 -0.00019 0.00019 0.00004 0.00006 -0.00010 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00007 0.00005 -0.00002 -0.00009 -0.00003 0.00009 0.00003 -0.00002 0.00003 -0.00006 -0.00006 -0.00041 -0.00003 -0.00001 0.00006 0.00000 0.00008 0.00002 -0.00001 0.00001 -0.00003 -0.00025 -0.00022 -0.00018 -0.00024 -0.00021 -0.00016 -0.00006 -0.00004 -0.00014 -0.00013 0.00006 0.00005 0.00015 0.00014 -0.00124 -0.00113 -0.00121 -0.00134 -0.00122 -0.00130 0.00003 0.00002 -0.00005 -0.00006 -0.00005 -0.00004 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="87">0.00004 0.00001 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00010 0.00008 0.00001 -0.00008 0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00009 0.00000 0.00004 -0.00004 -0.00004 -0.00006 0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00005 -0.00015 0.00005 0.00009 -0.00003 0.00002 -0.00010 -0.00008 -0.00004 0.00000 0.00003 -0.00037 -0.00036 -0.00040 -0.00044 -0.00043 -0.00048 0.00003 0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00277 -0.00278 -0.00281 -0.00278 -0.00278 -0.00281 -0.00007 -0.00006 0.00005 0.00006 0.00004 0.00002 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="87">-0.00006 0.00018 0.00002 -0.00018 0.00003 0.00005 -0.00014 -0.00010 0.00001 0.00003 0.00000 0.00002 0.00003 0.00004 0.00004 0.00005 0.00001 0.00005 0.00006 -0.00009 0.00004 0.00005 -0.00006 0.00010 -0.00005 0.00003 -0.00030 0.00026 0.00005 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00011 0.00007 0.00009 -0.00006 -0.00014 -0.00009 0.00011 0.00004 0.00001 0.00000 -0.00006 -0.00012 -0.00056 0.00002 0.00007 0.00003 0.00001 -0.00003 -0.00005 -0.00005 0.00001 0.00001 -0.00062 -0.00058 -0.00058 -0.00068 -0.00064 -0.00064 -0.00002 -0.00002 -0.00011 -0.00011 0.00004 0.00006 0.00013 0.00015 -0.00402 -0.00391 -0.00402 -0.00411 -0.00400 -0.00412 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="87">2.26148 2.70329 2.67221 2.86443 2.67117 2.68075 2.86921 2.68583 2.72238 2.07057 2.66970 2.07110 2.07241 2.08983 2.08366 2.08983 2.08619 2.08598 2.09230 2.04467 2.11546 2.12305 2.05513 2.11198 2.11595 2.11378 2.08795 2.08144 2.11352 2.09445 2.07521 2.12263 2.07492 2.08562 2.11661 2.08228 2.08429 1.94345 1.93901 1.94355 1.88718 1.86045 1.88707 1.94784 1.94497 1.93735 1.88535 1.87189 1.87300 3.13259 3.14414 0.00026 -3.13702 3.13876 0.00149 -0.00026 3.13679 -3.13876 -0.00170 1.03625 3.14093 -1.03764 -2.10857 -0.00389 2.10073 -0.00608 3.13461 3.11856 -0.02394 0.00608 -3.13420 -3.11851 0.02439 0.56383 2.67329 -1.52329 -2.59532 -0.48585 1.60075 0.00302 -3.13768 3.14030 -0.00039 -0.00300 3.13729 -3.14003 0.00026</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">0.000031 0.000010 0.006405 0.001455</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">-1.831567e-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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 2 2 3 3 3 4 4 5 6 6 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">10 4 6 8 5 7 9 5 10 11 7 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.1968 1.4304 1.4141 1.5159 1.4135 1.4186 1.5184 1.4213 1.4406 1.0957 1.4127 1.096 1.0967 1.1059 1.1026 1.1059 1.104 1.1038 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">4 4 6 5 5 7 2 2 5 3 3 4 2 2 7 3 3 6 2 2 2 14 14 15 3 3 3 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">6 8 8 7 9 9 5 10 10 4 11 11 7 12 12 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">117.156 121.2045 121.6392 117.7537 121.0016 121.2375 121.109 119.6479 119.2426 121.0934 120.0042 118.9024 121.6158 118.884 119.4997 121.2712 119.3063 119.4225 111.3452 111.0932 111.3519 108.131 106.6035 108.1266 111.5964 111.4359 111.0015 108.0225 107.2546 107.3213</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.5165</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 6 8 8 4 4 8 8 4 4 4 6 6 6 7 7 9 9 5 5 9 9 5 5 5 7 7 7 2 2 10 10 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">5 10 5 10 7 12 7 12 14 15 16 14 15 16 4 11 4 11 6 13 6 13 17 18 19 17 18 19 3 11 3 11 3 13 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">0.0104 -179.7397 179.8371 0.087 -0.0121 179.728 -179.838 -0.0979 59.4079 179.9947 -59.4195 -120.7732 -0.1864 120.3994 -0.3469 179.601 178.6867 -1.3654 0.346 -179.5801 -178.6852 1.3887 32.5351 153.3921 -87.0475 -148.4651 -27.6081 91.9522 0.175 -179.7735 179.9262 -0.0223 -0.1714 179.7546 -179.9099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.9509" y3="1.4944" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.5519"
                                 y3="-1.0804"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.7647"
                                 y3="0.4740"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.6459"
                                 y3="0.3114"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5125"
                                 y3="1.0886"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.7005"
                                 y3="-1.6948"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.8587"
                                 y3="-0.9176"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.7716"
                                 y3="-1.9454"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.0032"
                                 y3="1.3049"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9194"
                                 y3="0.9649"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.4442"
                                 y3="2.1747"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.7927"
                                 y3="-2.7777"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.8285"
                                 y3="-1.4084"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.3760"
                                 y3="-1.7576"
                                 z3="0.8938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.5160"
                                 y3="-3.0108"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.3758"
                                 y3="-1.7577"
                                 z3="-0.8939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.8548"
                                 y3="2.2326"
                                 z3="-0.5627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.8375"
                                 y3="0.7745"
                                 z3="-0.4713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.2855"
                                 y3="1.5576"
                                 z3="1.0271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,5,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2422811 1.0774937 0.7345787</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.07536 -0.04484 -0.00009 0.03633 0.07648 0.08591 0.10902 0.11375 0.12381 0.12746 0.14160 0.14817 0.15506 0.16062 0.16507 0.17330 0.19297 0.21312 0.23011 0.23912 0.24388 0.25093 0.26689 0.27006 0.29237 0.30069 0.30992 0.31581 0.33076 0.36932 0.37292 0.38403 0.38920 0.39325 0.39902 0.40255 0.41394 0.42544 0.43613 0.45025 0.46862 0.47671 0.48546 0.53354 0.56402 0.58256 0.62816 0.63761 0.64753 0.66710 0.70420 0.73164 0.78441 0.78948 0.87377 0.90575 0.91555 0.95857 0.96902 0.99562 1.02128 1.06007 1.07372 1.08685 1.09207 1.09896 1.17207 1.18532 1.22898 1.29285 1.30057 1.38806 1.43533 22.28037 22.51251 22.56983 22.62174 22.63778 22.64518 22.70045 22.70483 22.80435 31.50790</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="118">O|O|O|O|O|O|O|O|O|O|O|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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="118">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="118">1.16035 0.82967 0.94489 0.74861 1.03369 0.87723 0.83223 0.16100 0.19746 0.21911 1.17436 0.81387 0.75993 0.37512 0.93069 0.91278 0.75895 -0.05650 -0.19180 0.19637 1.17436 0.81402 0.76022 0.34171 0.91988 0.92476 0.76212 -0.17733 -0.21055 0.20533 1.17423 0.81390 0.75427 0.37829 0.88895 0.93544 0.84117 -0.05382 -0.22291 0.20822 1.17434 0.81388 0.75193 0.56987 0.92069 0.95018 0.76502 0.11849 0.24826 0.23299 1.17436 0.81400 0.75450 0.52309 0.92321 0.94618 0.76484 0.05926 0.21597 0.24480 1.17437 0.81400 0.75583 0.53093 0.94531 0.92871 0.75431 0.20538 0.06428 0.23441 1.17414 0.81428 0.72419 0.72265 0.90544 0.91490 0.93775 0.17186 0.20616 0.22840 1.17414 0.81430 0.72533 0.71739 0.89912 0.92467 0.93418 0.17275 0.21496 0.23093 1.17454 0.81352 0.78345 0.31796 0.93291 0.83257 0.80035 0.17927 0.23531 0.21136 0.51745 0.21758 0.51992 0.23315 0.51995 0.23467 0.51045 0.24625 0.51486 0.25399 0.51046 0.24609 0.51337 0.25754 0.51374 0.25951 0.51150 0.24713</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0235 -2.1214 0.0487</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5488</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.7672 -55.0777 -60.7148</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4329 -0.0933 0.0234</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5806 5.1089 -0.5283 -8.4329 -0.0933 0.0234</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.9701 -6.5104 0.8669 -11.9255 -25.4569 -0.0978 6.4955 3.6163 -0.4530 -0.3281</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1439.2824 -646.0172 -77.1549 -39.1015 2.2360 17.2553 -2.3797 -2.8413 1.2953 -365.8928 -232.0055 -132.4785 1.7111 0.6616 6.6417</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="3.00863"
                                 y3="1.4795"
                                 z3="-0.004732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.578887"
                                 y3="-1.128985"
                                 z3="0.002073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.81062"
                                 y3="0.497186"
                                 z3="-0.014306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.649898"
                                 y3="0.299663"
                                 z3="-0.003437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.529049"
                                 y3="1.093492"
                                 z3="-0.013307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.709767"
                                 y3="-1.711153"
                                 z3="-0.00295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.879954"
                                 y3="-0.919681"
                                 z3="-0.012729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.83487"
                                 y3="-1.977737"
                                 z3="0.008916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.068688"
                                 y3="1.34713"
                                 z3="0.004973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.935748"
                                 y3="0.94926"
                                 z3="-0.004397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.432545"
                                 y3="2.184887"
                                 z3="-0.021073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.797135"
                                 y3="-2.803632"
                                 z3="-0.003484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.861316"
                                 y3="-1.4091"
                                 z3="-0.020464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.459442"
                                 y3="-1.765249"
                                 z3="0.896439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.587646"
                                 y3="-3.05226"
                                 z3="0.012622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.464303"
                                 y3="-1.772566"
                                 z3="-0.87689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.924046"
                                 y3="2.299356"
                                 z3="-0.534535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.91993"
                                 y3="0.818305"
                                 z3="-0.457803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.361675"
                                 y3="1.598786"
                                 z3="1.042584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,5,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 3.564813 0.000000 4.918354 2.890405 0.000000 2.637353 1.430422 2.468458 0.000000 3.558686 2.483377 1.413509 1.421330 0.000000 4.899668 1.414063 2.467542 2.427359 2.810480 0.000000 5.445584 2.467777 1.418563 2.808387 2.424419 1.412749 0.000000 3.651080 1.515889 4.406288 2.567267 3.875700 2.558591 3.862624 0.000000 6.078767 4.408623 1.518391 3.863307 2.552339 3.862339 2.559655 5.924494 0.000000 1.196758 2.481978 3.773559 1.440621 2.469030 3.751873 4.248834 2.928765 5.020236 0.000000 3.512766 3.464864 2.178870 2.173952 1.095681 3.905933 3.425406 4.740201 2.766183 2.671304 0.000000 5.729665 2.167466 3.452921 3.424082 3.906346 1.095967 2.172983 2.758569 4.731686 4.642504 5.001855 0.000000 6.542211 3.451662 2.176678 3.904969 3.420890 2.172718 1.096660 4.730578 2.764137 5.345460 4.337704 2.491154 0.000000 3.412054 2.177432 4.917469 2.889305 4.234515 3.294802 4.513527 1.105866 6.406390 2.907631 4.980863 3.534599 5.410916 0.000000 4.749352 2.171795 4.914011 3.480663 4.654925 2.660248 4.070968 1.102603 6.405945 4.016668 5.613378 2.397760 4.742819 1.788172 0.000000 3.410702 2.177514 4.916380 2.889484 4.233228 3.292759 4.510737 1.105863 6.412813 2.906708 4.978513 3.530284 5.406273 1.773351 1.788120 0.000000 6.012445 4.930721 2.181324 4.129639 2.731628 4.611918 3.424121 6.421537 1.103959 5.071627 2.546433 5.553940 3.744443 6.895697 7.021007 6.762548 0.000000 6.974768 4.923695 2.179219 4.621554 3.430944 4.112200 2.716650 6.415091 1.103825 5.874665 3.770959 4.803819 2.504648 7.014635 6.748034 6.902657 1.786389 0.000000 6.456926 4.904225 2.176307 4.344491 3.064963 4.368232 3.106744 6.392501 1.107162 5.438819 3.170912 5.201193 3.229212 6.724842 6.869413 6.999458 1.780343 1.780999 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2001194 1.0324796 0.7089926</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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 3081 NPrTT= 15813 LenC2= 2967 LenP2D= 10773.</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= 118 RedAO= T EigKep= 6.82D-04 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 116 116 116 117 117 MxSgAt= 19 MxSgA2= 19.</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">-402.361810284964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.406740995981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044930711016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.472291078822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065550082841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.202780463101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.269510615722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.515588260154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312807797053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.538929934056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023341673902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.539226455124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000296521068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.539255077852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028622727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.539261494994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006417143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.539318839814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057344820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.539318883618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.539318925525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.539318936423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.539318949969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.539318950080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.539318950098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.539318950098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-402.539318950</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.010467125754e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.857793984385e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.925929600020e+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=25691326.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61776 IEndB=       61776 NGot=   402653184 MDV=   377940678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   377940678 LenY=   377926313</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.58296320e+00 -8.34627685e-01 1.91532862e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">7 6 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">0.072343179 0.037303376 0.000027481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010338320 -0.027068291 -0.000084190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010031928 0.008635524 -0.002186495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009132501 0.012666394 0.000696154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005047845 0.009937356 0.000193659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008024573 -0.002181734 0.000653060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003042869 -0.009531199 0.000308682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005331321 -0.004251928 -0.000123148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006519540 0.004722069 -0.003554458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063845689 -0.035360660 -0.000127512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000958256 0.004531859 -0.000417537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002876585 -0.005581236 -0.000126330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006564485 -0.000759897 -0.000405474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007550898 0.001611922 0.002830196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002413023 -0.004120671 -0.000003146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007612195 0.001568858 -0.002850806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000303608 0.006466841 -0.000552308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005452005 -0.002471403 -0.000206287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004897688 0.003882819 0.005928460</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072343179</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015699933</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">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">-402.548127603776</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548263912933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136309156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548266126818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002213885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548266640553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000513735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548328797943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062157390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548328833979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548328832080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548328895869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548328901288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548328901521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548328901542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548328901544</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">-402.548328902</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.003619203631e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.842191208500e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.852074865517e+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=25689792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61776 IEndB=       61776 NGot=   402653184 MDV=   377940678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   377940678 LenY=   377926313</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=   7021 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">
                  <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="118">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="118">O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="118">-14.015031 -9.950653 -9.947900 -9.939142 -9.932771 -9.926216 -9.922485 -9.920900 -9.904612 -9.902527 -0.837590 -0.801701 -0.733614 -0.705998 -0.665446 -0.612215 -0.587703 -0.547619 -0.479795 -0.445314 -0.441315 -0.398779 -0.392765 -0.380393 -0.371756 -0.367453 -0.344200 -0.338342 -0.327547 -0.320908 -0.303126 -0.299095 -0.292455 -0.239307 -0.226447 -0.081386 -0.050113 -0.012893 0.026230 0.072547 0.082984 0.100770 0.104954 0.121798 0.121966 0.136882 0.144805 0.151838 0.158485 0.162531 0.167007 0.185230 0.206973 0.230498 0.231681 0.239863 0.242526 0.258339 0.264975 0.292137 0.298139 0.305826 0.312291 0.328840 0.353974 0.366026 0.368828 0.375757 0.385892 0.395713 0.399186 0.407516 0.420514 0.428927 0.434439 0.459498 0.467686 0.478069 0.529219 0.550307 0.570720 0.610829 0.619114 0.624806 0.652566 0.696735 0.724648 0.775434 0.781054 0.849782 0.882926 0.901385 0.953916 0.961048 0.989299 1.011045 1.053199 1.060376 1.075661 1.079385 1.090685 1.154867 1.174861 1.226446 1.283755 1.284546 1.380225 1.424190 22.276035 22.507319 22.562553 22.611548 22.622084 22.630132 22.675961 22.686306 22.774125 31.492097</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="118">22.048033 15.954485 15.947413 15.955694 15.956350 15.953853 15.954963 15.954738 15.956051 15.955726 2.155403 1.567850 1.532911 1.624061 1.398579 1.536771 1.522357 1.375658 1.471083 1.221438 1.273413 1.267942 0.909072 0.939658 1.334002 1.098515 1.177226 1.117262 1.496646 1.415536 1.190779 1.891048 1.521817 1.245295 1.259332 1.497562 1.431710 1.876096 1.729303 1.222297 1.088843 1.715471 1.128889 1.212745 1.096520 1.235676 1.120079 1.196758 1.018187 1.035619 0.916449 1.357511 1.019362 1.425488 1.330260 1.299566 1.475325 1.302651 1.212826 1.418906 1.337757 1.500402 1.325236 1.342799 2.255132 2.069644 1.845130 1.946341 2.086353 1.978676 1.690961 1.776797 1.677924 1.559091 1.999497 1.725609 1.633762 1.748127 1.556077 2.403710 2.317852 3.225723 2.046810 2.487628 2.031082 2.184077 2.190788 2.205365 2.309999 3.919951 3.371515 3.104605 3.036543 2.992031 2.971398 2.919290 2.712188 2.628882 2.650569 2.875637 2.829339 2.926357 2.693314 2.726335 2.684353 2.693888 3.657292 2.946888 57.412614 57.416452 57.408801 57.397771 57.406907 57.396392 57.387924 57.394301 57.382041 80.059169</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.003619203631D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT565.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T04:26:04.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">N C 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="19">-0.004231 0.326234 0.485488 0.282271 -0.545641 -0.420225 -0.407527 -0.799779 -0.807756 -0.281238 0.264976 0.246931 0.245381 0.243302 0.231157 0.243447 0.229092 0.226753 0.241363</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="30">-9.92622 -9.92249 -9.92090 -9.90461 -9.90253 -0.83759 -0.80170 -0.73361 -0.70600 -0.66545 -0.61221 -0.58770 -0.54762 -0.47980 -0.44531 -0.44132 -0.39878 -0.39277 -0.38039 -0.37176 -0.36745 -0.34420 -0.33834 -0.32755 -0.32091 -0.30313 -0.29909 -0.29245 -0.23931 -0.22645</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.08139 -0.05011 -0.01289 0.02623 0.07255 0.08298 0.10077 0.10495 0.12180 0.12197 0.13688 0.14481 0.15184 0.15848 0.16253 0.16701 0.18523 0.20697 0.23050 0.23168 0.23986 0.24253 0.25834 0.26498 0.29214 0.29814 0.30583 0.31229 0.32884 0.35397 0.36603 0.36883 0.37576 0.38589 0.39571 0.39919 0.40752 0.42051 0.42893 0.43444 0.45950 0.46769 0.47807 0.52922 0.55031 0.57072 0.61083 0.61911 0.62481 0.65257 0.69674 0.72465 0.77543 0.78105 0.84978 0.88293 0.90139 0.95392 0.96105 0.98930 1.01105 1.05320 1.06038 1.07566 1.07939 1.09068 1.15487 1.17486 1.22645 1.28376 1.28455 1.38023 1.42419 22.27604 22.50732 22.56255 22.61155 22.62208 22.63013 22.67596 22.68631 22.77413 31.49210</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="118">O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="118">-14.01503 -9.95065 -9.94790 -9.93914 -9.93277 -9.92622 -9.92249 -9.92090 -9.90461 -9.90253 -0.83759 -0.80170 -0.73361 -0.70600 -0.66545 -0.61221 -0.58770 -0.54762 -0.47980 -0.44531 -0.44132 -0.39878 -0.39277 -0.38039 -0.37176 -0.36745 -0.34420 -0.33834 -0.32755 -0.32091 -0.30313 -0.29909 -0.29245 -0.23931 -0.22645 -0.08139 -0.05011 -0.01289 0.02623 0.07255 0.08298 0.10077 0.10495 0.12180 0.12197 0.13688 0.14481 0.15184 0.15848 0.16253 0.16701 0.18523 0.20697 0.23050 0.23168 0.23986 0.24253 0.25834 0.26498 0.29214 0.29814 0.30583 0.31229 0.32884 0.35397 0.36603 0.36883 0.37576 0.38589 0.39571 0.39919 0.40752 0.42051 0.42893 0.43444 0.45950 0.46769 0.47807 0.52922 0.55031 0.57072 0.61083 0.61911 0.62481 0.65257 0.69674 0.72465 0.77543 0.78105 0.84978 0.88293 0.90139 0.95392 0.96105 0.98930 1.01105 1.05320 1.06038 1.07566 1.07939 1.09068 1.15487 1.17486 1.22645 1.28376 1.28455 1.38023 1.42419 22.27604 22.50732 22.56255 22.61155 22.62208 22.63013 22.67596 22.68631 22.77413 31.49210</array>
                        <matrix cols="118"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="118">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="118">1.16044 0.82963 0.95134 0.76954 1.01382 0.86246 0.82806 0.17001 0.21071 0.23384 1.17443 0.81391 0.75894 0.41606 0.91922 0.89607 0.74867 -0.06342 -0.17741 0.20021 1.17442 0.81407 0.75861 0.38162 0.90709 0.91226 0.75494 -0.16807 -0.20522 0.20824 1.17430 0.81396 0.75235 0.41787 0.87729 0.91978 0.83290 -0.06629 -0.22403 0.21915 1.17439 0.81392 0.75175 0.58801 0.90821 0.94231 0.75828 0.11454 0.23707 0.23879 1.17439 0.81404 0.75381 0.53725 0.91141 0.93929 0.76200 0.04817 0.20472 0.25095 1.17442 0.81405 0.75534 0.54734 0.93630 0.91713 0.74993 0.19399 0.05502 0.24027 1.17418 0.81431 0.72252 0.73485 0.89341 0.91090 0.93303 0.17160 0.20878 0.22972 1.17419 0.81433 0.72337 0.73128 0.88847 0.91685 0.92830 0.17600 0.21753 0.23172 1.17460 0.81358 0.78607 0.35612 0.92228 0.81611 0.78691 0.16537 0.23550 0.21826 0.51399 0.22735 0.51566 0.24654 0.51543 0.24864 0.50572 0.24893 0.51118 0.26067 0.50570 0.24880 0.50943 0.26031 0.50987 0.26319 0.50638 0.25319</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">N C 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="19">-0.029833 0.313313 0.462051 0.282712 -0.527279 -0.396046 -0.383790 -0.793291 -0.802035 -0.274818 0.258668 0.237798 0.235928 0.245354 0.228146 0.245496 0.230256 0.226941 0.240430</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.61553517e+00 -8.31333516e-01 2.46247106e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1063 -2.1130 0.0626</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6185</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.2871 -54.8886 -61.4348</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0426 -0.1088 0.0520</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0836 5.3149 -1.2313 -9.0426 -0.1088 0.0520</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-52.8719 -5.4570 1.5450 -12.0246 -24.9564 0.3714 6.4003 3.9676 -0.2967 -0.5003</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1489.0426 -659.2683 -78.6768 -38.1144 1.3468 24.0506 -2.1059 -3.5372 1.8709 -374.4122 -243.2556 -136.5346 2.7712 0.5175 9.9156</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">-402.5483289</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.511E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.589E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.0360434,3.9514992,-0.9154558,-6.722959,-0.0808855,0.0386422</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6155352 -0.8313335 0.0246247</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="3.00862987"
                        y3="1.47950019"
                        z3="-0.00473198">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000029078 -0.000002518 0.000003877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000024742 -0.000029211 0.000004017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017673 0.000030534 -0.000007002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017058 0.000030433 0.000004256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000024248 -0.000009931 -0.000024015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001598 -0.000011867 -0.000002927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005807 -0.000009751 0.000025093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025280 0.000035659 0.000002008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000035449 -0.000009612 0.000006535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000021942 0.000003353 -0.000005332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001958 0.000011690 0.000000291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004957 -0.000005872 -0.000000505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008900 -0.000008227 -0.000000691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009693 0.000001327 0.000007403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009324 -0.000026981 0.000002173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006972 -0.000003066 -0.000010043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009463 0.000020827 0.000008611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011574 -0.000004827 -0.000026403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016773 -0.000011960 0.000012653</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.57888711"
                        y3="-1.12898499"
                        z3="0.00207332"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.81062004"
                        y3="0.49718551"
                        z3="-0.01430616"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.64989835"
                        y3="0.29966253"
                        z3="-0.00343668"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.52904916"
                        y3="1.09349199"
                        z3="-0.01330735"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70976747"
                        y3="-1.71115308"
                        z3="-0.00295043"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8799535"
                        y3="-0.91968086"
                        z3="-0.0127287"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.83486963"
                        y3="-1.97773705"
                        z3="0.00891589"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0686883"
                        y3="1.34712956"
                        z3="0.00497294"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.93574831"
                        y3="0.94925999"
                        z3="-0.00439667"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.43254498"
                        y3="2.18488725"
                        z3="-0.02107318"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.79713455"
                        y3="-2.8036318"
                        z3="-0.00348362"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.86131567"
                        y3="-1.40910045"
                        z3="-0.02046382"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.45944224"
                        y3="-1.76524887"
                        z3="0.89643899"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.5876462"
                        y3="-3.0522598"
                        z3="0.01262161"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.46430265"
                        y3="-1.77256619"
                        z3="-0.87689024"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.92404564"
                        y3="2.29935588"
                        z3="-0.53453497"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.91992965"
                        y3="0.81830466"
                        z3="-0.45780254"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.36167539"
                        y3="1.59878555"
                        z3="1.04258358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,5,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000083688</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H9N)]</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="3.00863"
                        y3="1.4795"
                        z3="-0.00473"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.57889"
                        y3="-1.12899"
                        z3="0.00207"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.81062"
                        y3="0.49719"
                        z3="-0.01431"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6499"
                        y3="0.29966"
                        z3="-0.00344"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.52905"
                        y3="1.09349"
                        z3="-0.01331"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70977"
                        y3="-1.71115"
                        z3="-0.00295"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.87995"
                        y3="-0.91968"
                        z3="-0.01273"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.83487"
                        y3="-1.97774"
                        z3="0.00892"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.06869"
                        y3="1.34713"
                        z3="0.00497"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.93575"
                        y3="0.94926"
                        z3="-0.0044"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.43255"
                        y3="2.18489"
                        z3="-0.02107"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.79714"
                        y3="-2.80363"
                        z3="-0.00348"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.86132"
                        y3="-1.4091"
                        z3="-0.02046"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.45944"
                        y3="-1.76525"
                        z3="0.89644"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.58765"
                        y3="-3.05226"
                        z3="0.01262"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4643"
                        y3="-1.77257"
                        z3="-0.87689"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.92405"
                        y3="2.29936"
                        z3="-0.53454"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.91993"
                        y3="0.81831"
                        z3="-0.4578"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.36167"
                        y3="1.59879"
                        z3="1.04258"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
               </bondArray>
               <formula concise="C 9 H 9 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</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/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,5,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/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-30049.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=000083688-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">000083688</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">14 12 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="19">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">2 0 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="19">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">0.000108 0.000030 0.145712 0.039511</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">-1.300927e-05</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">454.0734574692</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">35</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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="3.00863"
                                 y3="1.4795"
                                 z3="-0.004732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.578887"
                                 y3="-1.128985"
                                 z3="0.002073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.81062"
                                 y3="0.497186"
                                 z3="-0.014306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.649898"
                                 y3="0.299663"
                                 z3="-0.003437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.529049"
                                 y3="1.093492"
                                 z3="-0.013307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.709767"
                                 y3="-1.711153"
                                 z3="-0.00295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.879954"
                                 y3="-0.919681"
                                 z3="-0.012729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.83487"
                                 y3="-1.977737"
                                 z3="0.008916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.068688"
                                 y3="1.34713"
                                 z3="0.004973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.935748"
                                 y3="0.94926"
                                 z3="-0.004397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.432545"
                                 y3="2.184887"
                                 z3="-0.021073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.797135"
                                 y3="-2.803632"
                                 z3="-0.003484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.861316"
                                 y3="-1.4091"
                                 z3="-0.020464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.459442"
                                 y3="-1.765249"
                                 z3="0.896439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.587646"
                                 y3="-3.05226"
                                 z3="0.012622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.464303"
                                 y3="-1.772566"
                                 z3="-0.87689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.924046"
                                 y3="2.299356"
                                 z3="-0.534535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.91993"
                                 y3="0.818305"
                                 z3="-0.457803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.361675"
                                 y3="1.598786"
                                 z3="1.042584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,5,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 3.564813 0.000000 4.918354 2.890406 0.000000 2.637354 1.430422 2.468457 0.000000 3.558686 2.483377 1.413508 1.421330 0.000000 4.899668 1.414063 2.467543 2.427359 2.810480 0.000000 5.445584 2.467778 1.418563 2.808387 2.424420 1.412750 0.000000 3.651080 1.515889 4.406289 2.567267 3.875701 2.558590 3.862625 0.000000 6.078767 4.408623 1.518391 3.863307 2.552339 3.862339 2.559655 5.924495 0.000000 1.196758 2.481978 3.773558 1.440620 2.469029 3.751873 4.248834 2.928765 5.020236 0.000000 3.512766 3.464863 2.178869 2.173951 1.095681 3.905932 3.425406 4.740201 2.766182 2.671304 0.000000 5.729666 2.167466 3.452922 3.424083 3.906346 1.095967 2.172983 2.758570 4.731686 4.642505 5.001855 0.000000 6.542211 3.451662 2.176678 3.904969 3.420890 2.172719 1.096660 4.730579 2.764137 5.345460 4.337703 2.491155 0.000000 3.412054 2.177432 4.917469 2.889306 4.234515 3.294801 4.513527 1.105865 6.406390 2.907631 4.980863 3.534600 5.410917 0.000000 4.749352 2.171795 4.914011 3.480663 4.654925 2.660248 4.070969 1.102603 6.405945 4.016669 5.613378 2.397761 4.742819 1.788172 0.000000 3.410702 2.177514 4.916380 2.889484 4.233228 3.292759 4.510738 1.105863 6.412813 2.906708 4.978512 3.530285 5.406273 1.773351 1.788121 0.000000 6.012445 4.930721 2.181324 4.129638 2.731629 4.611919 3.424122 6.421538 1.103959 5.071627 2.546434 5.553940 3.744443 6.895697 7.021007 6.762548 0.000000 6.974769 4.923696 2.179219 4.621554 3.430944 4.112201 2.716650 6.415092 1.103825 5.874665 3.770959 4.803820 2.504648 7.014635 6.748034 6.902657 1.786389 0.000000 6.456925 4.904225 2.176307 4.344491 3.064963 4.368232 3.106744 6.392501 1.107162 5.438818 3.170912 5.201193 3.229212 6.724841 6.869413 6.999458 1.780343 1.781000 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H9N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.804739"
                                 y3="-1.976449"
                                 z3="-0.001119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.806389"
                                 y3="0.975579"
                                 z3="0.003033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.805347"
                                 y3="-0.262613"
                                 z3="-0.009608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.656202"
                                 y3="-0.446933"
                                 z3="-0.000352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.63108"
                                 y3="-1.049443"
                                 z3="-0.00839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.37706"
                                 y3="1.749527"
                                 z3="-0.002183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.655323"
                                 y3="1.147995"
                                 z3="-0.010139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.178254"
                                 y3="1.620469"
                                 z3="0.00792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.179436"
                                 y3="-0.908322"
                                 z3="0.01163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.826476"
                                 y3="-1.287079"
                                 z3="-0.001014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.704066"
                                 y3="-2.142673"
                                 z3="-0.014555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.294886"
                                 y3="2.842407"
                                 z3="-0.004325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.549463"
                                 y3="1.782906"
                                 z3="-0.018091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.763255"
                                 y3="1.315449"
                                 z3="0.89543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.099718"
                                 y3="2.720269"
                                 z3="0.010131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.767837"
                                 y3="1.319421"
                                 z3="-0.87791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.1838"
                                 y3="-1.872224"
                                 z3="-0.526513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.939282"
                                 y3="-0.255189"
                                 z3="-0.451492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.506941"
                                 y3="-1.110311"
                                 z3="1.049777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,5,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2001193 1.0324796 0.7089926</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= 3081 NPrTT= 15813 LenC2= 2967 LenP2D= 10773.</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= 118 RedAO= T EigKep= 6.82D-04 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19.</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">-402.387503983382</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.419398769870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031894786488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.466102867622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046704097751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.294255474220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.171847393402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.537672427104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243416952884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.547654882379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009982455275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548180021494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000525139115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548220002664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039981170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548224301775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004299112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548311763061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087461286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548311131790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000631271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548311905680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000773890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548311924244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548311949544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548311951536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548311951599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548311951595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-402.548311951594</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">-402.548311952</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">4.003619526684e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.842191209148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.852074870584e+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=25689988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61972 IEndB=       61972 NGot=   402653184 MDV=   377940482</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   377940482 LenY=   377926117</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=   7021 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 402652872 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=25685870.</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= 7021 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 4.84D-15 1.67D-09 XBig12= 3.04D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 4.84D-15 1.67D-09 XBig12= 1.36D+02 3.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 4.84D-15 1.67D-09 XBig12= 9.94D-01 1.34D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 4.84D-15 1.67D-09 XBig12= 4.31D-04 3.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 4.84D-15 1.67D-09 XBig12= 6.33D-08 6.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 4.84D-15 1.67D-09 XBig12= 6.64D-12 3.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.84D-15 1.67D-09 XBig12= 9.59D-16 4.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 269 with 60 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 100.57 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">140.568 9.090 110.717 0.351 -0.189 50.420</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">273.687 41.961 226.116 0.481 -0.395 76.515</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">PT463.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T04:28:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-14.01504 -9.95065 -9.94790 -9.93914 -9.93277 -9.92621 -9.92249 -9.92090 -9.90461 -9.90253 -0.83759 -0.80170 -0.73361 -0.70600 -0.66545 -0.61221 -0.58770 -0.54762 -0.47980 -0.44531 -0.44131 -0.39878 -0.39276 -0.38039 -0.37175 -0.36745 -0.34420 -0.33834 -0.32755 -0.32091 -0.30313 -0.29910 -0.29245 -0.23931 -0.22645</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.08138 -0.05012 -0.01290 0.02623 0.07255 0.08299 0.10077 0.10495 0.12180 0.12197 0.13689 0.14481 0.15185 0.15848 0.16253 0.16699 0.18523 0.20698 0.23050 0.23168 0.23986 0.24252 0.25835 0.26499 0.29214 0.29814 0.30583 0.31229 0.32886 0.35398 0.36604 0.36883 0.37575 0.38590 0.39570 0.39922 0.40750 0.42051 0.42893 0.43444 0.45950 0.46769 0.47808 0.52924 0.55031 0.57072 0.61083 0.61912 0.62482 0.65258 0.69676 0.72460 0.77541 0.78106 0.84979 0.88293 0.90140 0.95392 0.96103 0.98930 1.01104 1.05320 1.06037 1.07566 1.07940 1.09071 1.15488 1.17486 1.22646 1.28376 1.28454 1.38024 1.42420 22.27603 22.50732 22.56255 22.61155 22.62208 22.63013 22.67596 22.68631 22.77412 31.49211</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">N C 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="19">-0.029852 0.313506 0.462045 0.282541 -0.527276 -0.396078 -0.383803 -0.793323 -0.801964 -0.274777 0.258667 0.237798 0.235927 0.245359 0.228154 0.245502 0.230240 0.226925 0.240408</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.029852 0.313506 0.462045 0.282541 -0.268609 -0.158280 -0.147876 -0.074308 -0.104390 -0.274777</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.46784515e+00 1.07056653e+00 2.42495257e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40568407e+02 9.08959442e+00 1.10717301e+02 3.50791924e-01 -1.88910396e-01 5.04199299e+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">-20.7500 -9.6993 -0.0006 0.0001 0.0005 8.0574 11.4294 81.2803 125.9808</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">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="51">-18.7594 81.2647 125.9793 132.0981 142.5382 275.3647 304.4790 367.1369 386.1545 434.6502 474.3306 491.6692 572.8361 604.2507 703.9835 732.6208 747.5675 831.5984 908.1440 910.5704 970.3525 993.2981 1011.2802 1046.2005 1050.7189 1114.6215 1165.7056 1222.2406 1254.6027 1288.3677 1366.0014 1395.8251 1401.1780 1403.2212 1465.2613 1466.3405 1473.9097 1478.8405 1495.2815 1576.6572 1619.9514 2171.4484 2979.3994 2983.4007 3061.3459 3061.5731 3089.8115 3095.0386 3123.8293 3142.0286 3148.0257</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">1.0193 1.0690 3.1185 6.7409 4.2043 2.6735 3.4209 3.2043 4.2735 5.7404 3.0057 6.0580 5.5502 4.4993 6.2394 3.0854 4.3986 1.2828 2.0541 1.8554 1.3525 1.6919 1.3534 1.5598 1.5509 2.7965 1.4436 1.8286 4.6131 1.4112 6.7218 2.7497 1.2795 1.2324 1.0440 1.0908 1.0541 1.1109 3.1937 5.6163 6.3605 12.6326 1.0388 1.0374 1.0972 1.0953 1.0999 1.0994 1.0877 1.0928 1.0966</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0002 0.0042 0.0292 0.0693 0.0503 0.1194 0.1869 0.2545 0.3755 0.6390 0.3984 0.8628 1.0730 0.9679 1.8219 0.9757 1.4483 0.5227 0.9981 0.9064 0.7503 0.9835 0.8155 1.0059 1.0088 2.0470 1.1557 1.6095 4.2781 1.3801 7.3899 3.1564 1.4801 1.4298 1.3206 1.3818 1.3491 1.4314 4.2072 8.2257 9.8344 35.0947 5.4327 5.4403 6.0585 6.0486 6.1867 6.2048 6.2536 6.3566 6.4030</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">0.7337 1.3581 2.0061 3.4816 0.0864 1.5956 0.1261 0.1767 0.2895 0.2977 16.9416 0.0852 0.1544 2.3488 0.3076 1.0252 0.5664 34.3524 3.2392 4.2900 0.8667 4.1072 1.7087 2.1424 23.4811 2.7140 6.7374 0.7681 0.9530 2.4435 4.4033 0.4540 12.4644 14.5678 14.1984 0.2356 14.8946 30.1454 32.5425 4.7648 0.8718 36.9014 29.7132 16.3142 10.5446 22.3546 15.5723 17.7332 9.8036 13.1805 15.1247</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 -0.13 -0.26 0.48 -0.11 -0.23 -0.51 0.25 0.54 0.02 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.02 -0.25 -0.43 -0.37 0.00 0.00 0.49 0.25 0.43 -0.36 0.00 0.00 -0.03 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.17 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 0.22 0.00 0.00 -0.23 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 0.26 0.00 0.00 0.36 -0.02 0.26 -0.15 0.00 0.00 -0.54 0.02 -0.26 -0.15 -0.05 0.02 -0.18 -0.05 0.02 -0.19 0.11 -0.04 -0.18 -0.31 0.44 -0.01 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