<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178096</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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">#popt=(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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.7013"
                        y3="-2.1304"
                        z3="-0.1110"/>
                  <atom elementType="N" id="a2" x3="2.7091" y3="0.6083" z3="0.7194"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.4773"
                        y3="0.2956"
                        z3="-0.2560"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0923"
                        y3="-0.9634"
                        z3="-0.0647"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.9406"
                        y3="0.4504"
                        z3="-0.5152"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3223"
                        y3="1.4375"
                        z3="-0.2067"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4614"
                        y3="-1.0801"
                        z3="0.1757"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6914"
                        y3="1.3205"
                        z3="0.0336"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2609"
                        y3="0.0617"
                        z3="0.2248"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.3464"
                        y3="-0.3751"
                        z3="-1.1089"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.1101"
                        y3="1.3387"
                        z3="-1.1369"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.1070"
                        y3="2.4255"
                        z3="-0.3517"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.9183"
                        y3="-2.0549"
                        z3="0.3265"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.3139"
                        y3="2.2097"
                        z3="0.0725"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.3269"
                        y3="-0.0291"
                        z3="0.4121"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.7080"
                        y3="-2.0815"
                        z3="-0.1694"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2649"
                        y3="-3.0308"
                        z3="0.0403"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.5783"
                        y3="-0.2086"
                        z3="1.3147"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.3620"
                        y3="1.4097"
                        z3="1.2447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 10 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.0883</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/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:19NNC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;s1;s2;s2;/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-26402.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=000178096.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">000178096</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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">4 16 17 5 18 19 4 5 6 7 10 11 8 12 9 13 9 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.412 1.0096 1.012 1.4628 1.0192 1.0191 1.395 1.4941 1.3949 1.3949 1.0948 1.0974 1.3949 1.087 1.3947 1.0871 1.3948 1.0861 1.0861</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 16 5 5 18 4 4 5 1 1 3 2 2 2 3 3 10 3 3 8 4 4 9 6 6 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">16 17 17 18 19 19 5 6 6 3 7 7 3 10 11 10 11 11 8 12 12 9 13 13 9 14 14 8 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">121.4861 119.2149 118.8004 109.8172 109.9365 106.5883 121.143 119.9934 118.8636 120.7906 119.2175 119.9919 112.29 110.1422 108.0362 112.2698 109.4759 104.2334 120.0027 120.8629 119.1343 120.0122 120.76 119.2277 120.0032 120.0011 119.9957 119.9966 120.0152 119.9882</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">16 16 17 17 18 18 18 19 19 19 5 5 6 6 4 4 4 6 6 6 4 4 5 5 1 1 3 3 3 3 12 12 4 4 13 13 6 6 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 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 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">4 4 4 4 5 5 5 5 5 5 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">3 7 3 7 3 10 11 3 10 11 1 7 1 7 2 10 11 2 10 11 8 12 8 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">7.5886 -172.4142 179.3893 -0.6135 59.7414 -66.1753 -179.4323 -57.2282 176.8551 63.5981 -0.0032 179.9996 -179.9957 0.0071 -90.0021 34.7502 150.0046 89.9905 -145.2573 -30.0029 -0.0128 179.8715 179.9945 -0.1211 -179.9955 0.0026 0.0018 179.9998 0.0097 179.9679 -179.8767 0.0815 -0.0049 -179.9924 179.997 0.0095 -0.0008 179.9867 -179.959 0.0285</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">99</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= 2775 NPrTT= 14080 LenC2= 2717 LenP2D= 10024.</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= 110 RedAO= T EigKep= 6.76D-04 NBF= 110</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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 7 out of a maximum of 99</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">0.00332 0.00786 0.01219 0.01573 0.01650 0.02082 0.02126 0.02156 0.02157 0.02159 0.02160 0.02172 0.02349 0.03372 0.04753 0.06762 0.10670 0.13605 0.15271 0.15994 0.16000 0.16000 0.16001 0.16012 0.16038 0.17341 0.21774 0.22225 0.22920 0.24479 0.24597 0.25114 0.33538 0.34026 0.34305 0.35138 0.35176 0.35253 0.35333 0.37781 0.39746 0.42320 0.43076 0.44458 0.44906 0.45759 0.46033 0.46377 0.46433 0.46640 0.49053</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.83950742D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00295562 0.00000618 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00009635 0.00009620 0.00009620</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="89">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="89">2.65571 1.92101 1.92163 2.81608 1.94282 1.94085 2.70930 2.88961 2.67180 2.68893 2.09694 2.08755 2.67257 2.07520 2.66484 2.07446 2.67235 2.06904 2.07143 2.10465 2.08229 2.04360 1.96760 1.95286 1.91628 2.10280 2.06988 2.10943 2.10442 2.09333 2.08527 2.01166 1.87795 1.87530 1.94025 1.90894 1.84102 2.12957 2.06695 2.08665 2.10545 2.08493 2.09279 2.07491 2.10353 2.10474 2.10112 2.08454 2.09751 -0.28336 2.87848 -3.07221 0.08963 1.01386 -1.16169 -3.13664 -1.15627 2.95137 0.97642 -0.04753 3.07391 -3.13975 -0.01832 -1.26955 0.87313 2.89910 1.82155 -2.31895 -0.29298 0.01712 -3.12978 -3.07492 0.06137 3.12795 -0.01847 0.00638 -3.14004 -0.00350 3.14048 -3.13973 0.00425 0.00750 -3.14100 -3.12924 0.00544 -0.00900 3.13955 3.13020 -0.00444</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="89">-0.00004 0.00002 0.00001 0.00014 0.00009 0.00007 0.00002 -0.00009 -0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00012 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00004 0.00001 0.00004 0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="89">0.00019 0.00008 0.00008 0.00012 0.00005 0.00002 0.00003 -0.00015 -0.00013 -0.00020 0.00006 -0.00003 0.00000 0.00001 0.00006 -0.00003 -0.00011 0.00000 0.00000 -0.00064 -0.00042 -0.00028 -0.00049 0.00024 -0.00018 -0.00020 -0.00001 0.00018 -0.00013 0.00003 0.00009 -0.00004 0.00001 0.00061 -0.00040 -0.00012 -0.00002 -0.00005 0.00007 -0.00002 -0.00009 0.00008 0.00001 0.00004 -0.00007 0.00002 0.00002 -0.00001 0.00000 -0.00761 -0.00628 0.00190 0.00324 -0.00314 -0.00259 -0.00287 -0.00268 -0.00213 -0.00240 0.00129 -0.00005 0.00183 0.00049 0.00444 0.00410 0.00377 0.00389 0.00355 0.00322 -0.00024 -0.00024 0.00029 0.00029 -0.00173 -0.00134 -0.00041 -0.00002 -0.00011 0.00013 -0.00013 0.00011 0.00005 0.00019 -0.00034 -0.00020 0.00022 0.00007 -0.00003 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="89">0.00013 0.00007 0.00002 0.00033 0.00024 0.00016 -0.00002 -0.00010 0.00012 0.00013 0.00012 -0.00010 0.00006 0.00002 0.00002 0.00002 0.00007 -0.00001 0.00003 -0.00004 -0.00003 -0.00016 -0.00087 -0.00082 -0.00027 -0.00030 -0.00003 0.00034 -0.00022 0.00025 -0.00003 -0.00014 -0.00042 -0.00044 0.00034 0.00030 0.00037 0.00008 -0.00007 -0.00001 0.00006 -0.00005 0.00000 -0.00007 0.00001 0.00006 0.00000 -0.00005 0.00005 0.00025 0.00063 0.00102 0.00140 -0.00225 -0.00227 -0.00229 -0.00058 -0.00060 -0.00061 0.00088 0.00050 0.00074 0.00036 0.00068 0.00028 0.00112 0.00081 0.00041 0.00125 -0.00048 -0.00007 -0.00059 -0.00019 -0.00065 -0.00077 -0.00027 -0.00038 0.00049 -0.00012 0.00008 -0.00053 0.00028 -0.00028 0.00040 -0.00017 -0.00038 0.00019 0.00023 0.00079</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="89">0.00033 0.00015 0.00009 0.00045 0.00029 0.00018 0.00001 -0.00025 -0.00001 -0.00007 0.00018 -0.00013 0.00006 0.00003 0.00008 -0.00001 -0.00004 0.00000 0.00003 -0.00119 -0.00096 -0.00098 -0.00137 -0.00059 -0.00046 -0.00050 -0.00004 0.00052 -0.00036 0.00027 0.00006 -0.00018 -0.00041 0.00017 -0.00006 0.00018 0.00035 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00006 0.00009 0.00002 -0.00006 0.00004 -0.00728 -0.00556 0.00284 0.00456 -0.00539 -0.00486 -0.00515 -0.00326 -0.00273 -0.00302 0.00217 0.00046 0.00256 0.00086 0.00512 0.00438 0.00489 0.00470 0.00396 0.00446 -0.00072 -0.00031 -0.00030 0.00012 -0.00238 -0.00211 -0.00067 -0.00040 0.00038 0.00001 -0.00004 -0.00041 0.00032 -0.00010 0.00005 -0.00037 -0.00016 0.00026 0.00020 0.00063</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="89">2.65603 1.92116 1.92172 2.81653 1.94311 1.94102 2.70932 2.88936 2.67179 2.68886 2.09712 2.08742 2.67263 2.07522 2.66492 2.07446 2.67231 2.06904 2.07145 2.10346 2.08133 2.04263 1.96624 1.95227 1.91582 2.10230 2.06984 2.10995 2.10406 2.09360 2.08532 2.01148 1.87754 1.87547 1.94020 1.90912 1.84137 2.12960 2.06696 2.08661 2.10543 2.08495 2.09280 2.07488 2.10347 2.10483 2.10114 2.08447 2.09755 -0.29064 2.87292 -3.06937 0.09419 1.00847 -1.16655 3.14139 -1.15953 2.94864 0.97340 -0.04536 3.07437 -3.13719 -0.01746 -1.26443 0.87751 2.90399 1.82625 -2.31499 -0.28852 0.01639 -3.13009 -3.07521 0.06148 3.12557 -0.02058 0.00571 -3.14044 -0.00313 3.14049 -3.13977 0.00385 0.00782 -3.14110 -3.12919 0.00508 -0.00917 3.13981 3.13040 -0.00381</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">0.000143 0.000034 0.009661 0.002955</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">-6.208747e-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 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">4 16 17 5 18 19 4 5 6 7 10 11 8 12 9 13 9 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4053 1.0166 1.0169 1.4902 1.0281 1.0271 1.4337 1.5291 1.4139 1.4229 1.1097 1.1047 1.4143 1.0981 1.4102 1.0978 1.4141 1.0949 1.0962</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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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 16 5 5 18 4 4 5 1 1 3 2 2 2 3 3 10 3 3 8 4 4 9 6 6 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">16 17 17 18 19 19 5 6 6 3 7 7 3 10 11 10 11 11 8 12 12 9 13 13 9 14 14 8 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">120.5873 119.3062 117.0899 112.7354 111.8907 109.7947 120.4816 118.5953 120.8616 120.5741 119.9388 119.477 115.2598 107.5986 107.4466 111.1684 109.3742 105.4825 122.0155 118.4278 119.556 120.6335 119.4578 119.9081 118.8838 120.5234 120.5927 120.3853 119.4351 120.1785</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">16 16 17 17 18 18 18 19 19 19 5 5 6 6 4 4 4 6 6 6 4 4 5 5 1 1 3 3 3 3 12 12 4 4 13 13 6 6 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 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 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">4 4 4 4 5 5 5 5 5 5 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">3 7 3 7 3 10 11 3 10 11 1 7 1 7 2 10 11 2 10 11 8 12 8 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-16.2354 164.9248 -176.0246 5.1356 58.0897 -66.5601 180.2836 -66.2492 169.101 55.9447 -2.723 176.1221 -179.8947 -1.0495 -72.7398 50.0269 166.1063 104.3671 -132.8661 -16.7868 0.9807 -179.3234 -176.1798 3.5161 179.2183 -1.0584 0.3657 -179.911 -0.2006 179.9363 -179.8931 0.2438 0.4295 -179.9661 -179.2925 0.3119 -0.5158 179.8828 179.3473</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.7013"
                                 y3="-2.1304"
                                 z3="-0.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="2.7091" y3="0.6083" z3="0.7194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.4773"
                                 y3="0.2956"
                                 z3="-0.2560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.0923"
                                 y3="-0.9634"
                                 z3="-0.0647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.9406"
                                 y3="0.4504"
                                 z3="-0.5152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.3223"
                                 y3="1.4375"
                                 z3="-0.2067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4614"
                                 y3="-1.0801"
                                 z3="0.1757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6914"
                                 y3="1.3205"
                                 z3="0.0336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2609"
                                 y3="0.0617"
                                 z3="0.2248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.3464"
                                 y3="-0.3751"
                                 z3="-1.1089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.1101"
                                 y3="1.3387"
                                 z3="-1.1369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.1070"
                                 y3="2.4255"
                                 z3="-0.3517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.9183"
                                 y3="-2.0549"
                                 z3="0.3265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.3139"
                                 y3="2.2097"
                                 z3="0.0725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.3269"
                                 y3="-0.0291"
                                 z3="0.4121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.7080"
                                 y3="-2.0815"
                                 z3="-0.1694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.2649"
                                 y3="-3.0308"
                                 z3="0.0403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.5783"
                                 y3="-0.2086"
                                 z3="1.3147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.3620"
                                 y3="1.4097"
                                 z3="1.2447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.0883</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:19NNC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 3.495898 0.000000 2.440630 2.455630 0.000000 1.412032 3.306493 1.395034 0.000000 2.891327 1.462792 1.494120 2.516836 0.000000 3.713062 3.276373 1.394893 2.416068 2.488022 0.000000 2.421280 4.532039 2.416086 1.394936 3.793860 2.789639 0.000000 4.201742 4.510205 2.416102 2.789800 3.774875 1.394944 2.415776 0.000000 3.700364 5.024371 2.789913 2.416085 4.283841 2.416027 1.394747 1.394799 0.000000 2.604465 2.107441 2.161206 2.717298 1.094808 3.349842 4.080020 4.525947 4.816302 0.000000 3.882247 2.082819 2.128398 3.361524 1.097414 2.606070 4.508783 3.977663 4.752957 1.730240 0.000000 4.600799 3.349686 2.163967 3.406866 2.699971 1.086953 3.876501 2.145629 3.395122 3.664918 2.410411 0.000000 2.656955 5.353488 3.406326 2.163027 4.677189 3.876645 1.087076 3.395674 2.146558 4.803100 5.466815 4.963444 0.000000 5.287870 5.311637 3.400366 3.875938 4.641260 2.154232 3.400028 1.086138 2.154045 5.458506 4.668304 2.467240 4.290435 0.000000 4.573346 6.077336 3.876045 3.400425 5.369950 3.400213 2.154200 2.153960 1.086132 5.883833 5.816463 4.289536 2.468876 2.480670 0.000000 1.009577 3.004528 2.678195 2.121836 2.565969 4.062865 3.341705 4.813599 4.527788 2.049882 3.577081 4.786385 3.660147 5.886306 5.468154 0.000000 1.011957 4.436027 3.346318 2.100657 3.903243 4.513482 2.608386 4.770845 3.997157 3.564554 4.887033 5.472642 2.408455 5.840727 4.695686 1.740024 0.000000 3.041228 1.019223 2.671239 3.099124 2.046821 3.665758 4.286725 4.712717 4.967776 2.440356 2.936612 3.977775 4.960320 5.596861 5.976478 2.543173 3.865324 0.000000 4.138618 1.019147 2.654320 3.656463 2.048190 3.051688 4.686177 4.231403 4.922246 2.953843 2.395937 2.943700 5.582787 4.886522 5.926799 3.823071 5.056328 1.634191 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5925886 1.4686238 1.0093611</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.02722 -0.00837 0.04695 0.08586 0.10177 0.11632 0.12124 0.13031 0.14247 0.14980 0.16585 0.17165 0.18159 0.19488 0.20641 0.21613 0.24510 0.25744 0.28493 0.28605 0.29765 0.32087 0.34145 0.35092 0.36237 0.37636 0.38069 0.38855 0.39523 0.40001 0.41758 0.42028 0.42973 0.44574 0.45439 0.48032 0.49502 0.52791 0.53677 0.55363 0.57093 0.62188 0.64166 0.64603 0.67120 0.70630 0.71331 0.74591 0.76316 0.82473 0.91007 0.93254 0.95604 0.96559 0.97580 0.98479 1.00473 1.06158 1.09309 1.10955 1.13238 1.17218 1.20829 1.26838 1.28996 1.40345 1.44693 1.52393 22.29728 22.54916 22.59606 22.63068 22.68964 22.71173 22.81905 31.48025 31.50445</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="110">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</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8061 -1.0991 -0.9547</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.1410 9.5780 -3.4370 -2.8061 -1.0991 -0.9547</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-62.5187 -15.2622 1.9699 -0.4573 -14.1383 -1.0717 6.4335 3.0362 2.2870 0.2394</array>
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                  </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="0.742412"
                                 y3="-2.077283"
                                 z3="0.031382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.786452"
                                 y3="0.426913"
                                 z3="0.753018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.460847"
                                 y3="0.351118"
                                 z3="-0.29076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.087233"
                                 y3="-0.943751"
                                 z3="-0.01072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.9667"
                                 y3="0.530083"
                                 z3="-0.487172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.411686"
                                 y3="1.463225"
                                 z3="-0.320649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.480025"
                                 y3="-1.073031"
                                 z3="0.25027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.796617"
                                 y3="1.336757"
                                 z3="-0.063528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.323175"
                                 y3="0.057098"
                                 z3="0.228064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.366051"
                                 y3="-0.205725"
                                 z3="-1.215486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.162892"
                                 y3="1.521888"
                                 z3="-0.932316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.009241"
                                 y3="2.452022"
                                 z3="-0.546541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.899093"
                                 y3="-2.064429"
                                 z3="0.466103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.449978"
                                 y3="2.214874"
                                 z3="-0.092135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.393146"
                                 y3="-0.064976"
                                 z3="0.432535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.676809"
                                 y3="-2.04953"
                                 z3="-0.368007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.325634"
                                 y3="-2.994226"
                                 z3="0.171237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.668116"
                                 y3="-0.474147"
                                 z3="1.233714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.5934"
                                 y3="1.196822"
                                 z3="1.404791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.0883</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:19NNC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 3.312077 0.000000 2.465803 2.550227 0.000000 1.405340 3.274154 1.433701 0.000000 2.926796 1.490204 1.529117 2.572515 0.000000 3.740463 3.529135 1.413857 2.448440 2.560314 0.000000 2.448604 4.550320 2.467366 1.422918 3.872171 2.810674 0.000000 4.255743 4.743321 2.473715 2.850526 3.872048 1.414262 2.450669 0.000000 3.740601 5.149819 2.847175 2.461332 4.374735 2.435583 1.410173 1.414148 0.000000 2.773736 2.109970 2.189747 2.831033 1.109655 3.361837 4.206300 4.586290 4.913426 0.000000 3.987544 2.104317 2.163158 3.462914 1.104682 2.646891 4.626332 4.057928 4.859721 1.762414 0.000000 4.624515 3.674619 2.164063 3.439140 2.743906 1.098147 3.908813 2.176750 3.431593 3.614645 2.377432 0.000000 2.677069 5.314456 3.460784 2.183144 4.752324 3.908414 1.097758 3.443701 2.176554 4.947118 5.596156 5.006547 0.000000 5.350628 5.597436 3.462071 3.945389 4.743587 2.184451 3.445050 1.094891 2.185086 5.505937 4.739694 2.512067 4.350578 0.000000 4.616616 6.207423 3.943292 3.449316 5.470641 3.433917 2.170122 2.181706 1.096152 5.992006 5.937214 4.343973 2.496223 2.522412 0.000000 1.016552 2.936116 2.692144 2.112403 2.598584 4.086992 3.361758 4.860487 4.559941 2.143104 3.648252 4.803814 3.671926 5.940674 5.503069 0.000000 1.016882 4.254208 3.379800 2.099528 3.943013 4.544718 2.637734 4.828714 4.041040 3.723176 4.998863 5.502447 2.429173 5.908308 4.741108 1.734621 0.000000 2.779205 1.028096 2.806620 3.059590 2.112323 3.956594 4.304984 4.989594 5.119232 2.482312 2.988493 4.336056 4.896695 5.931575 6.127659 2.455612 3.600955 0.000000 4.004019 1.027053 2.852699 3.710999 2.101622 3.475436 4.803950 4.631176 5.182313 2.980717 2.398557 3.472909 5.630221 5.358439 6.194848 3.810742 4.922327 1.681365 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6247975 1.3817311 0.9749106</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= 109 110 110 110 110 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="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= 2775 NPrTT= 14080 LenC2= 2716 LenP2D= 9972.</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= 110 RedAO= T EigKep= 7.36D-04 NBF= 110</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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= 109 109 110 110 110 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">-381.529587121248</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.591451173632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061864052384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.713141762377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121690588745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.716052939412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002911177035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.719832807943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003779868531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.720298501711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000465693768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.720304460336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005958626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.720281097523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023362813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.720281049465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000048058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.720281268368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.720281298891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.720281306572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.720281306663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.720281306699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.720281306689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-381.720281307</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.802885133511e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.749498044650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.567644473007e+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=19659694.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56208 IEndB=       56208 NGot=   402653184 MDV=   383958412</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   383958412 LenY=   383945871</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=   6105 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">-2.17384530e-01 -6.53834663e-01 2.56784223e-01</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 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006020136 0.006320595 0.001811478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013755156 -0.002017063 0.008616349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009780134 0.013076037 -0.012160078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012721552 -0.031008246 0.001092932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002538212 0.007046672 -0.011782106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005872724 0.002690561 0.000784508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015928040 -0.005525604 0.003361106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009402355 0.015919892 0.002037322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007971851 -0.003447967 0.001120759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004269719 -0.006729494 -0.001769290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001281483 0.004917202 -0.001991001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005046299 0.005050726 -0.002456941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001421907 -0.006911310 0.000717395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004015407 0.005245192 0.000175858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006437750 -0.001078568 0.001012014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003862869 -0.001375058 -0.001810182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013774 -0.003198993 0.000229439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003507349 -0.008879324 0.007123656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293625 0.009904750 0.003886783</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031008246</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007743843</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728697831341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728734157424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036326083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728733094602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001062821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728734956834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001862231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728735007147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728735031458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728735032086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728735032151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728735032157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728735032155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-381.728735032</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.797231821697e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.736098356818e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.504522477268e+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=19658459.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56208 IEndB=       56208 NGot=   402653184 MDV=   383958412</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   383958412 LenY=   383945871</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=   6105 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="110">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="110">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="110">-14.006925 -13.969805 -9.944587 -9.923432 -9.898271 -9.897106 -9.895430 -9.894405 -9.888100 -0.840163 -0.794764 -0.751512 -0.676245 -0.653464 -0.595795 -0.546745 -0.526601 -0.471602 -0.466393 -0.436241 -0.418796 -0.387383 -0.379753 -0.375156 -0.364368 -0.330785 -0.323236 -0.304235 -0.294997 -0.265781 -0.215685 -0.177079 -0.166788 -0.027995 -0.013908 0.045327 0.084640 0.098200 0.110857 0.112594 0.128317 0.141647 0.146739 0.161786 0.165672 0.178759 0.192294 0.200818 0.214792 0.237883 0.253833 0.280675 0.286008 0.293200 0.317698 0.342871 0.349411 0.356937 0.367211 0.371231 0.380378 0.384937 0.396023 0.405257 0.417945 0.427308 0.439975 0.442106 0.474044 0.491938 0.513982 0.518559 0.560140 0.563499 0.617112 0.622902 0.630269 0.644570 0.694633 0.700266 0.722510 0.750482 0.812921 0.902776 0.923236 0.954469 0.963088 0.965360 0.975562 0.999070 1.051048 1.081586 1.101651 1.134090 1.178910 1.200397 1.245272 1.283852 1.400736 1.440159 1.495374 22.295441 22.544378 22.588810 22.623986 22.671172 22.692395 22.789664 31.472875 31.498246</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="110">22.047179 22.049918 15.956989 15.958887 15.954917 15.956394 15.955371 15.955223 15.956212 1.809549 1.792724 1.565970 1.621173 1.684220 1.546400 1.401168 1.494398 1.331952 1.243964 1.258369 1.370772 1.361099 1.364962 1.310699 1.219260 1.162438 1.208058 1.405302 1.373410 1.222659 1.173858 1.600699 1.547399 1.416605 1.510009 1.262751 1.334808 1.275389 1.444499 1.415834 1.198759 1.184890 1.178760 1.310990 1.236161 1.272964 1.423853 1.474264 1.470958 1.100233 1.181131 1.236081 1.348138 1.127409 1.697840 1.513115 1.780238 1.490843 1.532102 1.750529 1.952570 2.255141 1.599395 2.009814 1.755486 1.632162 1.801295 2.243013 2.078114 2.157470 1.901060 1.953945 2.069040 2.009440 2.030490 2.287860 2.697167 2.333278 2.449128 2.503460 2.265921 2.340148 2.726285 3.101107 2.993749 3.126598 3.018580 2.991950 2.752311 3.015925 3.059767 2.581658 2.779796 2.649020 2.698696 2.702724 3.069993 2.694875 3.351061 2.991598 3.279401 57.412501 57.409152 57.406153 57.398571 57.393974 57.392198 57.381726 80.073318 80.071183</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.797231821697D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT448.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T04:48:24.000+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 N C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.715267 -0.487078 0.319264 0.307853 -0.631899 -0.373665 -0.415671 -0.273329 -0.222735 0.211586 0.239175 0.234938 0.220309 0.227006 0.226982 0.315047 0.301201 0.252699 0.263582</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="28">-9.89711 -9.89543 -9.89440 -9.88810 -0.84016 -0.79476 -0.75151 -0.67624 -0.65346 -0.59580 -0.54675 -0.52660 -0.47160 -0.46639 -0.43624 -0.41880 -0.38738 -0.37975 -0.37516 -0.36437 -0.33078 -0.32324 -0.30423 -0.29500 -0.26578 -0.21569 -0.17708 -0.16679</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.02800 -0.01391 0.04533 0.08464 0.09820 0.11086 0.11259 0.12832 0.14165 0.14674 0.16179 0.16567 0.17876 0.19229 0.20082 0.21479 0.23788 0.25383 0.28068 0.28601 0.29320 0.31770 0.34287 0.34941 0.35694 0.36721 0.37123 0.38038 0.38494 0.39602 0.40526 0.41794 0.42731 0.43997 0.44211 0.47404 0.49194 0.51398 0.51856 0.56014 0.56350 0.61711 0.62290 0.63027 0.64457 0.69463 0.70027 0.72251 0.75048 0.81292 0.90278 0.92324 0.95447 0.96309 0.96536 0.97556 0.99907 1.05105 1.08159 1.10165 1.13409 1.17891 1.20040 1.24527 1.28385 1.40074 1.44016 1.49537 22.29544 22.54438 22.58881 22.62399 22.67117 22.69240 22.78966 31.47288 31.49825</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="110">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="110">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="110">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   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  H  1S|2S|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="110">1.15905 0.83138 0.81117 0.77075 0.99233 0.95913 1.19635 0.23950 0.19647 0.53780 1.15938 0.83109 0.84229 0.75413 1.17814 0.94929 0.92765 0.55823 0.14250 0.18788 1.17435 0.81401 0.75138 0.36877 0.89480 0.89149 0.81175 -0.10398 -0.15756 0.21684 1.17443 0.81399 0.76494 0.36224 0.90186 0.86166 0.79256 -0.08053 -0.05331 0.17607 1.17431 0.81423 0.72570 0.69199 0.85464 0.95381 0.82795 0.11254 0.32582 0.11431 1.17441 0.81407 0.75363 0.54215 0.91796 0.92173 0.76631 0.07587 0.16087 0.25964 1.17433 0.81415 0.74571 0.52709 0.89241 0.92382 0.81546 0.06706 0.16599 0.26918 1.17437 0.81422 0.74972 0.51578 0.90948 0.91707 0.79089 0.05912 0.09175 0.24750 1.17443 0.81417 0.75622 0.51958 0.92936 0.90828 0.76252 0.14073 -0.02968 0.23873 0.51606 0.28322 0.51543 0.25123 0.51673 0.26033 0.51544 0.27323 0.51627 0.26041 0.51662 0.26298 0.49694 0.19090 0.49665 0.20285 0.50261 0.22787 0.50305 0.22956</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 N C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.693925 -0.530583 0.338162 0.286094 -0.595303 -0.386638 -0.395200 -0.269892 -0.214345 0.200724 0.233342 0.222935 0.211328 0.223318 0.220402 0.312163 0.300506 0.269521 0.267393</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">-1.44587659e-01 -6.83516100e-01 6.88783722e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3675 -1.7373 0.1751</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7844</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.8521 -42.9193 -56.3442</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0736 -1.5438 -0.1333</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.1469 9.7859 -3.6390 -2.0736 -1.5438 -0.1333</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.9961 -17.6400 1.1820 2.0469 -9.1423 0.0173 8.7331 1.6245 -0.9807 3.8335</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1143.4542 -412.8315 -121.2219 -30.2190 -32.0627 5.6475 11.3030 5.9512 24.4964 -223.3306 -180.7516 -112.6930 6.9240 -4.9268 9.9984</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">-381.728735</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.807E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.011E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.5700494,7.2755754,-2.705526,-1.5416605,-1.1477412,-0.0991014</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H10N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1445877 -0.6835161 0.0688784</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.74241237"
                        y3="-2.07728305"
                        z3="0.03138191">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012263 0.000047913 0.000115318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000264474 0.000011046 0.000040387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000112416 0.000050835 -0.000068598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018158 -0.000092153 -0.000069501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000241504 0.000062436 -0.000171132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000068767 -0.000064143 0.000086811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000057209 0.000050178 0.000008891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013410 0.000025085 -0.000053365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000067595 -0.000010439 0.000035900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000036701 -0.000054652 0.000023396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000026719 -0.000006717 0.000060103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015935 0.000012103 -0.000030805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015286 -0.000013529 -0.000003191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000012579 -0.000002679 -0.000002446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012981 -0.000020565 -0.000010677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000020222 0.000014108 0.000008160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002630 -0.000013867 -0.000008205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000098022 -0.000072534 0.000016151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000035123 0.000077575 0.000022804</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.78645237"
                        y3="0.42691272"
                        z3="0.75301803"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.46084711"
                        y3="0.35111758"
                        z3="-0.29076025"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.08723327"
                        y3="-0.94375076"
                        z3="-0.01071969"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.96670028"
                        y3="0.53008262"
                        z3="-0.48717175"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.41168649"
                        y3="1.46322491"
                        z3="-0.32064911"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.48002457"
                        y3="-1.07303102"
                        z3="0.25027011"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.79661709"
                        y3="1.33675675"
                        z3="-0.06352848"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.32317524"
                        y3="0.05709846"
                        z3="0.2280635"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.3660511"
                        y3="-0.20572455"
                        z3="-1.2154855"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.1628918"
                        y3="1.52188756"
                        z3="-0.93231617"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.00924082"
                        y3="2.45202174"
                        z3="-0.54654051"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.89909343"
                        y3="-2.06442891"
                        z3="0.4661034"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.44997751"
                        y3="2.21487351"
                        z3="-0.09213533"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.3931461"
                        y3="-0.06497616"
                        z3="0.43253522"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.67680887"
                        y3="-2.04953022"
                        z3="-0.36800716"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.32563383"
                        y3="-2.99422619"
                        z3="0.17123694"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.66811551"
                        y3="-0.47414704"
                        z3="1.23371376"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.59339964"
                        y3="1.19682205"
                        z3="1.40479108"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.0883</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:19NNC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;s1;s2;s2;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178096</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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(C7H10N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.74241"
                        y3="-2.07728"
                        z3="0.03138"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.78645"
                        y3="0.42691"
                        z3="0.75302"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.46085"
                        y3="0.35112"
                        z3="-0.29076"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.08723"
                        y3="-0.94375"
                        z3="-0.01072"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.9667"
                        y3="0.53008"
                        z3="-0.48717"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.41169"
                        y3="1.46323"
                        z3="-0.32065"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.48003"
                        y3="-1.07303"
                        z3="0.25027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.79662"
                        y3="1.33676"
                        z3="-0.06353"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.32317"
                        y3="0.0571"
                        z3="0.22806"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.36605"
                        y3="-0.20573"
                        z3="-1.21549"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.16289"
                        y3="1.52189"
                        z3="-0.93232"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.00924"
                        y3="2.45202"
                        z3="-0.54654"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.89909"
                        y3="-2.06443"
                        z3="0.4661"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.44998"
                        y3="2.21487"
                        z3="-0.09214"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.39315"
                        y3="-0.06498"
                        z3="0.43254"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.67681"
                        y3="-2.04953"
                        z3="-0.36801"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.32563"
                        y3="-2.99423"
                        z3="0.17124"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.66812"
                        y3="-0.47415"
                        z3="1.23371"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.5934"
                        y3="1.19682"
                        z3="1.40479"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 10 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.0883</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/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:19NNC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;s1;s2;s2;/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-26857.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=000178096-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">000178096</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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000249 0.000078 0.023589 0.004832</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.309879e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">424.1941868525</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">33</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="0.742412"
                                 y3="-2.077283"
                                 z3="0.031382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.786452"
                                 y3="0.426913"
                                 z3="0.753018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.460847"
                                 y3="0.351118"
                                 z3="-0.29076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.087233"
                                 y3="-0.943751"
                                 z3="-0.01072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.9667"
                                 y3="0.530083"
                                 z3="-0.487172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.411686"
                                 y3="1.463225"
                                 z3="-0.320649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.480025"
                                 y3="-1.073031"
                                 z3="0.25027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.796617"
                                 y3="1.336757"
                                 z3="-0.063528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.323175"
                                 y3="0.057098"
                                 z3="0.228064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.366051"
                                 y3="-0.205725"
                                 z3="-1.215486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.162892"
                                 y3="1.521888"
                                 z3="-0.932316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.009241"
                                 y3="2.452022"
                                 z3="-0.546541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.899093"
                                 y3="-2.064429"
                                 z3="0.466103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.449978"
                                 y3="2.214874"
                                 z3="-0.092135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.393146"
                                 y3="-0.064976"
                                 z3="0.432535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.676809"
                                 y3="-2.04953"
                                 z3="-0.368007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.325634"
                                 y3="-2.994226"
                                 z3="0.171237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.668116"
                                 y3="-0.474147"
                                 z3="1.233714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.5934"
                                 y3="1.196822"
                                 z3="1.404791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.0883</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:19NNC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 3.312077 0.000000 2.465803 2.550227 0.000000 1.405339 3.274153 1.433701 0.000000 2.926796 1.490204 1.529117 2.572515 0.000000 3.740463 3.529134 1.413856 2.448440 2.560313 0.000000 2.448604 4.550320 2.467367 1.422919 3.872171 2.810675 0.000000 4.255743 4.743320 2.473714 2.850526 3.872048 1.414263 2.450669 0.000000 3.740600 5.149818 2.847175 2.461332 4.374735 2.435584 1.410173 1.414149 0.000000 2.773736 2.109971 2.189748 2.831033 1.109656 3.361837 4.206300 4.586291 4.913426 0.000000 3.987544 2.104317 2.163158 3.462915 1.104682 2.646891 4.626333 4.057928 4.859721 1.762415 0.000000 4.624515 3.674618 2.164063 3.439140 2.743906 1.098147 3.908813 2.176750 3.431594 3.614645 2.377432 0.000000 2.677069 5.314455 3.460784 2.183144 4.752324 3.908414 1.097758 3.443701 2.176553 4.947118 5.596156 5.006547 0.000000 5.350628 5.597436 3.462072 3.945390 4.743587 2.184452 3.445050 1.094892 2.185087 5.505938 4.739694 2.512067 4.350579 0.000000 4.616616 6.207423 3.943292 3.449316 5.470640 3.433917 2.170122 2.181705 1.096152 5.992006 5.937214 4.343974 2.496224 2.522412 0.000000 1.016553 2.936116 2.692144 2.112403 2.598584 4.086992 3.361758 4.860487 4.559940 2.143103 3.648253 4.803814 3.671925 5.940675 5.503069 0.000000 1.016881 4.254208 3.379800 2.099527 3.943013 4.544718 2.637734 4.828714 4.041039 3.723176 4.998863 5.502447 2.429172 5.908309 4.741108 1.734621 0.000000 2.779205 1.028096 2.806621 3.059590 2.112324 3.956594 4.304985 4.989594 5.119232 2.482312 2.988493 4.336057 4.896695 5.931576 6.127659 2.455612 3.600955 0.000000 4.004020 1.027053 2.852699 3.711000 2.101623 3.475436 4.803951 4.631176 5.182313 2.980718 2.398557 3.472910 5.630221 5.358440 6.194849 3.810742 4.922327 1.681365 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H10N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.749156"
                                 y3="2.006588"
                                 z3="-0.178224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.671325"
                                 y3="-0.538896"
                                 z3="0.713757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.331172"
                                 y3="-0.420822"
                                 z3="-0.29292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.140673"
                                 y3="0.920865"
                                 z3="-0.111982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.820712"
                                 y3="-0.697986"
                                 z3="-0.499444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.600063"
                                 y3="-1.481861"
                                 z3="-0.215556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.518607"
                                 y3="1.147647"
                                 z3="0.161082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.970384"
                                 y3="-1.258627"
                                 z3="0.053753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.421308"
                                 y3="0.067684"
                                 z3="0.247096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.24309"
                                 y3="-0.047445"
                                 z3="-1.292998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.953917"
                                 y3="-1.732224"
                                 z3="-0.86404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.237615"
                                 y3="-2.507528"
                                 z3="-0.365768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.879278"
                                 y3="2.174976"
                                 z3="0.301024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.670264"
                                 y3="-2.098793"
                                 z3="0.109244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.478562"
                                 y3="0.264875"
                                 z3="0.458941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.671912"
                                 y3="1.89476"
                                 z3="-0.589801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.385152"
                                 y3="2.953476"
                                 z3="-0.107848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.611756"
                                 y3="0.403662"
                                 z3="1.11998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.45143"
                                 y3="-1.24101"
                                 z3="1.430359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.0883</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:19NNC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6247970 1.3817313 0.9749106</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= 2775 NPrTT= 14080 LenC2= 2716 LenP2D= 9972.</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= 110 RedAO= T EigKep= 7.36D-04 NBF= 110</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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= 109 109 109 109 109 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">-381.550440727058</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.605161428512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054720701454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.719336802631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114175374119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.722825965143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003489162513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728097952970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005271987826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728737532225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000639579256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728743129032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005596806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728743873423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000744392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728724236251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019637172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728724282455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728724293141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728724314309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728724315278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728724315309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.728724315316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-381.728724315</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.797232388526e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.736098547940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.504523979192e+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=19658643.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56392 IEndB=       56392 NGot=   402653184 MDV=   383958228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   383958228 LenY=   383945687</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=   6105 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= 402652880 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=19656075.</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= 6105 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= 4.23D-15 1.67D-09 XBig12= 2.32D+02 8.62D+00.</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= 4.23D-15 1.67D-09 XBig12= 4.73D+01 1.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 4.23D-15 1.67D-09 XBig12= 2.00D-01 6.92D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 4.23D-15 1.67D-09 XBig12= 4.09D-05 7.31D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 4.23D-15 1.67D-09 XBig12= 7.10D-09 8.51D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.23D-15 1.67D-09 XBig12= 4.07D-13 5.78D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.23D-15 1.67D-09 XBig12= 3.18D-16 2.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 262 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 87.45 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">112.202 -5.699 100.789 5.587 2.304 49.346</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">210.102 -19.797 205.830 16.396 6.874 74.937</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">PT413.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T04:50:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-14.00692 -13.96981 -9.94458 -9.92343 -9.89827 -9.89710 -9.89543 -9.89440 -9.88810 -0.84016 -0.79476 -0.75151 -0.67624 -0.65346 -0.59579 -0.54675 -0.52660 -0.47160 -0.46639 -0.43624 -0.41879 -0.38738 -0.37975 -0.37515 -0.36437 -0.33078 -0.32323 -0.30423 -0.29500 -0.26578 -0.21568 -0.17708 -0.16679</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.02799 -0.01390 0.04533 0.08464 0.09821 0.11086 0.11260 0.12832 0.14166 0.14674 0.16179 0.16568 0.17876 0.19231 0.20082 0.21480 0.23793 0.25386 0.28069 0.28605 0.29324 0.31771 0.34291 0.34943 0.35693 0.36721 0.37125 0.38037 0.38495 0.39602 0.40528 0.41792 0.42732 0.43999 0.44209 0.47406 0.49193 0.51399 0.51856 0.56015 0.56353 0.61710 0.62291 0.63028 0.64458 0.69463 0.70026 0.72251 0.75051 0.81292 0.90278 0.92324 0.95447 0.96310 0.96536 0.97557 0.99908 1.05108 1.08159 1.10167 1.13410 1.17900 1.20040 1.24527 1.28385 1.40079 1.44016 1.49538 22.29544 22.54438 22.58881 22.62399 22.67118 22.69240 22.78967 31.47288 31.49825</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 N C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.693988 -0.530575 0.338022 0.286316 -0.595258 -0.386570 -0.395282 -0.269890 -0.214391 0.200714 0.233340 0.222920 0.211344 0.223304 0.220417 0.312159 0.300502 0.269523 0.267391</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.081327 0.006339 0.338022 0.286316 -0.161204 -0.163649 -0.183938 -0.046586 0.006027</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">1.06281657e-01 6.93780548e-01 1.42948904e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.12201766e+02 -5.69931983e+00 1.00788880e+02 5.58675968e+00 2.30386729e+00 4.93456369e+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">-14.9807 -4.1354 -0.0010 -0.0004 0.0006 5.3335 88.0612 120.2738 199.9783</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">88.0423 120.2564 199.9769 234.1267 326.5484 355.5203 381.6616 405.5191 410.1792 465.0582 517.0872 559.4958 591.2680 694.9845 724.2924 750.9675 767.5599 835.8135 855.9865 876.4975 929.1927 964.8487 1009.1954 1041.1628 1059.1273 1098.1330 1148.0530 1170.8616 1190.9710 1283.8048 1302.8685 1321.9720 1336.5599 1392.8133 1448.1442 1466.9876 1493.7597 1589.4162 1615.4920 1642.5886 1656.0063 2964.5888 3048.2969 3107.8171 3111.6941 3136.2757 3161.1654 3427.0579 3547.6475 3551.0385 3686.9188</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">3.1598 3.7430 2.8739 1.3231 2.3209 2.5180 1.0947 2.2482 1.2626 3.1830 3.7059 4.8013 3.5440 2.0242 2.8682 1.3851 3.0256 1.7835 2.3855 1.5212 1.3977 1.3101 1.8152 1.9351 3.7248 1.3236 1.2288 1.0517 3.1719 2.0623 1.4537 1.3405 1.2814 6.1026 2.5175 1.1635 2.5706 6.6316 4.2306 1.2671 1.0822 1.0678 1.0953 1.0871 1.0888 1.0921 1.1000 1.0453 1.0945 1.0461 1.1027</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0144 0.0319 0.0677 0.0427 0.1458 0.1875 0.0940 0.2178 0.1252 0.4056 0.5838 0.8855 0.7300 0.5761 0.8865 0.4602 1.0502 0.7341 1.0298 0.6886 0.7110 0.7186 1.0893 1.2359 2.4618 0.9404 0.9542 0.8494 2.6508 2.0027 1.4539 1.3803 1.3487 6.9751 3.1106 1.4753 3.3794 9.8706 6.5053 2.0142 1.7486 5.5292 5.9966 6.1863 6.2114 6.3293 6.4764 7.2333 8.1163 7.7718 8.8318</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">2.1167 1.1970 9.3658 41.4577 18.2048 13.4761 53.6655 16.5327 230.4506 4.0835 5.3860 1.0174 14.2904 209.8896 22.6548 90.7464 87.0685 15.9445 23.1574 1.4703 3.5591 0.0639 0.9449 5.0864 13.9753 9.6032 13.3754 2.3601 6.5528 13.7554 12.8511 12.3394 0.8240 7.5796 21.1768 10.6704 70.8621 11.3660 18.5858 179.7980 29.7855 60.8270 22.9457 24.3105 5.0126 29.6821 27.4969 1.6834 2.1436 33.8446 16.8384</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">-0.10 -0.11 0.09 -0.03 0.29 -0.06 0.03 -0.08 0.02 -0.03 -0.07 0.05 0.03 -0.08 0.02 0.08 -0.04 -0.05 -0.04 -0.01 0.05 0.07 0.02 -0.08 0.01 0.03 -0.02 0.10 -0.28 -0.18 0.00 -0.18 0.30 0.12 -0.05 -0.08 -0.09 0.00 0.09 0.12 0.05 -0.14 0.01 0.07 -0.02 -0.01 -0.12 -0.12 -0.13 -0.10 0.11 0.07 0.38 -0.27 -0.17 0.42 0.10 -0.03 -0.01 -0.14 0.21 0.04 0.17 0.00 0.00 -0.16 -0.03 0.00 -0.07 -0.02 0.00 0.01 0.00 0.00 -0.18 -0.07 -0.02 0.15 -0.03 -0.01 -0.02 -0.08 -0.02 0.19 -0.17 -0.02 0.07 -0.08 -0.01 0.06 0.01 0.01 -0.27 -0.09 -0.03 0.28 -0.03 0.00 -0.02 -0.11 -0.04 0.37 0.05 0.00 -0.31 -0.04 -0.01 -0.05 0.25 0.08 0.08 0.42 0.12 0.19 -0.09 -0.06 0.17 0.15 0.07 0.00 0.02 -0.02 -0.12 -0.02 -0.02 -0.07 0.01 0.06 -0.10 -0.01 -0.03 0.04 -0.01 0.01 -0.15 -0.04 -0.02 0.17 -0.03 0.01 -0.01 0.02 0.13 -0.04 -0.09 0.09 -0.13 -0.01 -0.04 0.10 0.00 0.02 -0.24 -0.06 -0.02 0.35 -0.03 0.02 -0.01 -0.10 -0.04 0.16 -0.14 -0.05 0.28 0.57 -0.05 0.23 -0.05 -0.19 -0.20 -0.01 -0.03 -0.09 -0.03 0.04 0.01 0.01 -0.02 0.05 0.00 -0.02 0.02 0.00 0.06 0.02 0.02 -0.01 0.00 -0.01 0.00 0.06 0.03 0.01 -0.05 0.01 0.01 0.01 0.07 0.13 0.03 -0.08 0.09 -0.04 0.04 -0.02 -0.01 -0.03 0.00 0.09 0.05 0.03 -0.12 0.00 0.02 0.01 -0.06 -0.10 0.04 -0.03 -0.02 -0.17 0.46 -0.16 0.40 -0.50 -0.38 -0.26 -0.10 -0.08 -0.05 0.11 0.00 -0.02 0.02 0.00 0.06 -0.01 -0.01 0.09 0.05 0.14 -0.08 -0.04 -0.04 0.13 -0.02 0.00 0.10 -0.01 -0.02 -0.04 -0.01 -0.01 -0.11 0.09 0.32 0.05 -0.04 0.22 -0.28 -0.08 -0.03 0.18 -0.01 -0.01 0.14 0.01 -0.01 -0.13 0.03 -0.01 -0.26 -0.07 -0.24 -0.08 -0.16 -0.04 -0.30 -0.15 0.07 -0.14 0.48 0.17 0.04 0.05 0.15 0.02 0.12 0.01 -0.04 -0.03 0.02 -0.01 -0.06 0.04 0.04 0.04 -0.16 -0.06 -0.06 0.01 0.12 -0.07 -0.02 0.09 -0.04 -0.02 -0.04 -0.04 -0.01 -0.10 -0.01 -0.36 -0.19 0.16 -0.26 0.17 -0.12 0.01 0.23 -0.05 -0.04 0.17 -0.04 -0.02 -0.10 -0.02 0.00 -0.23 0.09 0.29 -0.11 0.21 0.09 -0.04 0.49 -0.03 0.02 -0.06 -0.11 -0.10 0.05 0.02 -0.01 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