<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295925</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.53299"
                        y3="2.1173"
                        z3="-0.93745"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.51395"
                        y3="-1.73961"
                        z3="-0.25107"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.8411"
                        y3="0.82509"
                        z3="-0.51364"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.39278"
                        y3="0.25577"
                        z3="-0.67192"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.62668"
                        y3="-0.59856"
                        z3="0.16446"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.1583"
                        y3="-0.16094"
                        z3="-0.36999"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.19188"
                        y3="0.64027"
                        z3="-0.26229"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.66833"
                        y3="-1.65065"
                        z3="0.33331"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.34463"
                        y3="-1.4381"
                        z3="0.07791"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.06737"
                        y3="-0.85065"
                        z3="0.44847"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.53888"
                        y3="-0.56873"
                        z3="-0.5976"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.79378"
                        y3="0.1515"
                        z3="-0.99161"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.85038"
                        y3="1.50223"
                        z3="-0.41903"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.01946"
                        y3="-2.62862"
                        z3="0.67153"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.41846"
                        y3="-2.22571"
                        z3="0.19765"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.46477"
                        y3="-1.65427"
                        z3="-0.19053"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.2192"
                        y3="-1.1599"
                        z3="1.49411"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.69974"
                        y3="0.03178"
                        z3="0.2817"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.49601"
                        y3="2.13681"
                        z3="-1.09295"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.73235"
                        y3="0.52975"
                        z3="-2.02203"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.66323"
                        y3="-0.51739"
                        z3="-0.92214"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.97662"
                        y3="1.02163"
                        z3="-0.34509"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 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"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <formula concise="C8H10N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09779999999995</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/C8H10N2O2/c1-6-3-4-8(9-7(2)11)10(12)5-6/h3-5,12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,8,9,7,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;;s3s4;s3s5;s5;s6s8;s5;s2s4;s11;s7;s8;s9;s10;s10;s10;s1;s12;s12;s12;/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-26901.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=000295925.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295925</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 4 4 5 5 5 6 7 8 8 9 10 10 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 19 11 6 7 6 11 7 8 10 9 13 9 14 15 16 17 18 12 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3944 1.0409 1.2213 1.4113 1.3863 1.3374 1.4138 1.3805 1.4331 1.4899 1.4438 1.096 1.3648 1.0928 1.1032 1.1009 1.1009 1.0984 1.4996 1.0994 1.0992 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">3 1 1 6 6 7 7 8 3 3 4 3 3 5 5 5 9 6 6 8 5 5 5 16 16 17 2 2 4 11 11 11 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">19 6 7 7 11 8 10 10 4 9 9 5 13 13 9 14 14 8 15 15 16 17 18 17 18 18 4 12 12 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">106.3324 121.4629 113.1998 125.3374 123.6878 118.9848 121.0178 119.9973 114.3912 113.7614 131.8474 118.852 117.0417 124.1063 120.8114 118.5945 120.5941 122.2531 115.1033 122.6437 111.2174 111.2186 113.0695 107.2443 106.8874 106.8875 123.8794 123.5097 112.611 111.3925 110.6743 111.3958 108.2289 106.7492 108.2363</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">19 19 1 1 7 7 1 1 6 6 11 11 6 6 8 8 10 10 7 7 10 10 7 7 7 8 8 8 3 3 4 4 5 5 14 14 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">3 3 6 6 6 6 7 7 7 7 6 6 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">6 7 4 9 4 9 5 13 5 13 3 9 2 12 3 13 3 13 9 14 9 14 16 17 18 16 17 18 8 15 8 15 6 15 6 15 20 21 22 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">0.0018 -179.9775 0.0 -179.9942 179.9767 -0.0175 179.9952 -0.0088 0.0168 -179.9872 179.9721 -0.0351 0.006 -179.9905 -0.0084 179.9959 179.992 -0.0037 0.0028 -179.9904 -179.9975 0.0093 -120.2767 120.2607 -0.0085 59.7237 -59.7389 179.9919 0.011 -179.9928 -179.9819 0.0143 -0.0045 179.9996 179.9886 -0.0073 -120.4351 0.0233 120.4931 59.5614 -179.9802 -59.5104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3996 LenP2D= 13921.</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= 140 RedAO= T EigKep= 1.56D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 19 out of a maximum of 109</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.00741 0.00897 0.01505 0.01544 0.01654 0.01716 0.01861 0.01912 0.01975 0.02025 0.02117 0.02177 0.02238 0.03409 0.04604 0.07207 0.07231 0.07318 0.07516 0.14072 0.14805 0.15444 0.15946 0.16001 0.16006 0.16021 0.16086 0.16336 0.19267 0.20619 0.21635 0.23459 0.24692 0.24814 0.25433 0.26901 0.28290 0.32138 0.33061 0.33556 0.33581 0.33691 0.33784 0.33793 0.33870 0.33909 0.34213 0.34489 0.34648 0.35804 0.40259 0.42544 0.44621 0.45510 0.48897 0.52229 0.60945 0.86995 1.08901 10.89302</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.52298953D-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">0.00181506 0.00000302 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000214 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="99">2.55865 3.67821 2.39199 2.65973 2.61278 2.63475 2.64176 2.65372 2.68753 2.86553 2.66032 2.06133 2.66273 2.06865 2.06172 2.08942 2.08929 2.08454 2.88074 2.08908 2.07722 2.08890 1.49471 2.06777 2.11931 2.09610 2.22477 2.06289 2.09655 2.12375 1.94145 2.09181 2.24992 2.12446 1.99042 2.16831 2.10374 2.09335 2.08610 2.08736 2.05230 2.14353 1.93810 1.93785 1.94964 1.87214 1.88143 1.88153 2.14348 2.15513 1.98458 1.93748 1.89944 1.93811 1.90276 1.88191 1.90360 0.00017 3.14066 -0.00034 3.14095 -3.14084 0.00045 -3.14096 0.00096 -0.00049 3.14143 3.13885 -0.00240 -0.00202 3.14005 0.00036 3.14159 -3.14144 -0.00021 -0.00020 -3.14121 -3.14158 0.00059 -2.09016 2.11169 0.01079 1.05122 -1.03012 -3.13102 -0.00028 3.14030 3.14094 -0.00166 0.00016 -3.14037 3.14118 0.00065 -2.08139 0.01279 2.10840 1.05972 -3.12928 -1.03368</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="99">-0.00005 0.00002 0.00007 0.00003 0.00011 0.00006 -0.00004 0.00004 -0.00006 -0.00001 0.00004 0.00003 0.00006 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00007 -0.00007 0.00012 -0.00005 0.00026 0.00000 0.00001 -0.00002 -0.00012 0.00000 0.00012 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00015 0.00019 0.00006 0.00005 0.00002 0.00002 -0.00005 -0.00003 -0.00001 0.00000 0.00009 0.00010 0.00012 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="99">-0.00014 -0.00026 -0.00017 0.00023 0.00006 0.00004 -0.00014 0.00020 -0.00021 0.00005 -0.00017 0.00003 0.00016 0.00001 0.00006 -0.00007 -0.00006 -0.00005 0.00007 -0.00007 -0.00001 -0.00009 0.00015 -0.00002 0.00013 -0.00011 0.00005 0.00013 -0.00013 0.00000 -0.00027 0.00004 0.00023 -0.00004 0.00021 -0.00017 -0.00011 0.00005 0.00006 0.00010 0.00009 -0.00019 -0.00007 -0.00007 0.00011 0.00006 -0.00001 -0.00001 -0.00005 0.00018 -0.00013 -0.00002 0.00012 -0.00008 -0.00006 0.00008 -0.00004 -0.00018 0.00008 -0.00030 0.00028 -0.00056 0.00002 -0.00016 -0.00024 0.00011 0.00002 0.00095 0.00031 0.00265 0.00229 -0.00018 -0.00008 -0.00014 -0.00004 0.00013 -0.00003 0.00008 -0.00007 -0.00013 -0.00011 -0.00012 -0.00008 -0.00006 -0.00007 -0.00007 0.00043 0.00062 0.00112 -0.00001 -0.00053 0.00015 -0.00038 -0.00064 -0.00065 -0.00067 -0.00027 -0.00028 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="99">0.00002 0.00030 0.00026 -0.00002 0.00009 0.00002 0.00004 -0.00016 0.00003 -0.00004 0.00015 0.00001 -0.00007 0.00001 -0.00007 0.00005 0.00003 0.00004 -0.00017 0.00005 -0.00001 0.00006 -0.00017 0.00007 0.00009 -0.00016 0.00052 -0.00017 0.00019 -0.00002 0.00020 0.00001 -0.00021 0.00025 -0.00023 -0.00002 0.00010 -0.00015 0.00005 -0.00003 -0.00019 0.00021 0.00017 0.00012 -0.00009 -0.00016 -0.00003 -0.00003 -0.00012 -0.00016 0.00028 0.00012 -0.00019 0.00021 0.00000 -0.00021 0.00006 0.00027 0.00143 0.00060 0.00058 -0.00055 -0.00057 -0.00075 -0.00068 0.00043 0.00050 0.00098 0.00101 -0.00068 -0.00016 -0.00004 -0.00011 -0.00018 -0.00026 -0.00021 -0.00021 -0.00006 -0.00007 0.00030 0.00031 0.00032 0.00015 0.00016 0.00017 0.00032 0.00020 0.00029 0.00017 0.00007 0.00019 0.00007 0.00020 0.00138 0.00133 0.00142 0.00086 0.00081 0.00090</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="99">-0.00012 0.00004 0.00010 0.00021 0.00015 0.00006 -0.00010 0.00004 -0.00017 0.00000 -0.00002 0.00005 0.00009 0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00010 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00022 -0.00027 0.00057 -0.00004 0.00006 -0.00002 -0.00007 0.00005 0.00002 0.00021 -0.00002 -0.00019 -0.00001 -0.00010 0.00011 0.00007 -0.00009 0.00002 0.00010 0.00005 0.00001 -0.00010 -0.00004 -0.00004 -0.00018 0.00002 0.00016 0.00010 -0.00007 0.00013 -0.00006 -0.00013 0.00002 0.00009 0.00152 0.00030 0.00085 -0.00110 -0.00055 -0.00091 -0.00093 0.00054 0.00052 0.00193 0.00132 0.00197 0.00212 -0.00022 -0.00020 -0.00032 -0.00030 -0.00008 -0.00024 0.00002 -0.00014 0.00017 0.00020 0.00020 0.00007 0.00009 0.00010 0.00025 0.00063 0.00091 0.00130 0.00006 -0.00034 0.00022 -0.00018 0.00074 0.00068 0.00075 0.00058 0.00053 0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="99">2.55853 3.67825 2.39209 2.65994 2.61294 2.63481 2.64166 2.65377 2.68736 2.86554 2.66030 2.06138 2.66282 2.06868 2.06172 2.08940 2.08926 2.08453 2.88064 2.08907 2.07720 2.08887 1.49468 2.06782 2.11954 2.09583 2.22534 2.06285 2.09661 2.12373 1.94139 2.09186 2.24994 2.12467 1.99039 2.16812 2.10373 2.09325 2.08621 2.08743 2.05220 2.14355 1.93820 1.93790 1.94965 1.87205 1.88139 1.88148 2.14330 2.15515 1.98473 1.93758 1.89938 1.93824 1.90270 1.88179 1.90362 0.00027 -3.14101 -0.00004 -3.14139 3.14124 -0.00010 3.14132 0.00004 0.00005 -3.14124 3.14078 -0.00108 -0.00005 -3.14101 0.00014 3.14139 3.14143 -0.00051 -0.00028 -3.14145 -3.14156 0.00045 -2.08998 2.11189 0.01100 1.05129 -1.03003 -3.13092 -0.00003 3.14094 -3.14133 -0.00036 0.00022 -3.14071 3.14140 0.00047 -2.08066 0.01347 2.10914 1.06030 -3.12876 -1.03308</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">0.000257 0.000054 0.009382 0.001815</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">-7.481435e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 4 4 5 5 5 6 7 8 8 9 10 10 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 19 11 6 7 6 11 7 8 10 9 13 9 14 15 16 17 18 12 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.354 1.9464 1.2658 1.4075 1.3826 1.3942 1.398 1.4043 1.4222 1.5164 1.4078 1.0908 1.4091 1.0947 1.091 1.1057 1.1056 1.1031 1.5244 1.1055 1.0992 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">3 1 1 6 6 7 7 8 3 3 4 3 3 5 5 5 9 6 6 8 5 5 5 16 16 17 2 2 4 11 11 11 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">19 6 7 7 11 8 10 10 4 9 9 5 13 13 9 14 14 8 15 15 16 17 18 17 18 18 4 12 12 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">85.6403 118.4746 121.4278 120.0976 127.47 118.1951 120.1232 121.6817 111.2372 119.8521 128.9107 121.7228 114.0424 124.2347 120.5352 119.9401 119.5247 119.5971 117.5879 122.815 111.0452 111.0307 111.7059 107.2659 107.7979 107.8034 122.8124 123.4796 113.708 111.0092 108.83 111.0455 109.0203 107.8258 109.0681</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="41">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">19 19 1 1 7 7 1 1 6 6 11 11 6 6 8 8 10 10 7 7 10 10 7 7 7 8 8 8 3 3 4 4 5 5 14 14 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">3 3 6 6 6 6 7 7 7 7 6 6 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">6 7 4 9 4 9 5 13 5 13 3 9 2 12 3 13 3 13 9 14 9 14 16 17 18 16 17 18 8 15 8 15 6 15 6 15 20 21 22 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">0.0099 -180.0536 -0.0194 -180.037 180.0432 0.0256 180.0362 0.0551 -0.0283 -180.0094 179.8429 -0.1375 -0.1158 -180.0884 0.0208 180.0 180.0089 -0.012 -0.0112 -179.9783 -179.9991 0.0338 -119.7572 120.9909 0.6183 60.2304 -59.0215 -179.3941 -0.0162 179.926 -180.0373 -0.095 0.0093 -179.9298 179.9765 0.0374 -119.2551 0.7329 120.8022 60.7173 -179.2948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="0.532991"
                                 y3="2.117305"
                                 z3="-0.937445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.513946"
                                 y3="-1.739613"
                                 z3="-0.251074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.841095"
                                 y3="0.825087"
                                 z3="-0.51364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.392776"
                                 y3="0.255773"
                                 z3="-0.671923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.626684"
                                 y3="-0.598564"
                                 z3="0.164463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.158299"
                                 y3="-0.160941"
                                 z3="-0.369989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.191883"
                                 y3="0.640266"
                                 z3="-0.262291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.668334"
                                 y3="-1.65065"
                                 z3="0.333314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.344634"
                                 y3="-1.438103"
                                 z3="0.077908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.067372"
                                 y3="-0.850649"
                                 z3="0.448471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.53888"
                                 y3="-0.568728"
                                 z3="-0.597603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.793778"
                                 y3="0.151501"
                                 z3="-0.99161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.850379"
                                 y3="1.502233"
                                 z3="-0.419031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.019457"
                                 y3="-2.628624"
                                 z3="0.671526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.418455"
                                 y3="-2.225707"
                                 z3="0.197646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.464771"
                                 y3="-1.654265"
                                 z3="-0.190528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.219195"
                                 y3="-1.159901"
                                 z3="1.494105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.699737"
                                 y3="0.031778"
                                 z3="0.2817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.496007"
                                 y3="2.136808"
                                 z3="-1.092947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.732349"
                                 y3="0.529752"
                                 z3="-2.022027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.663228"
                                 y3="-0.517394"
                                 z3="-0.922139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.976617"
                                 y3="1.021634"
                                 z3="-0.345087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 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"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H10N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2O2/c1-6-3-4-8(9-7(2)11)10(12)5-6/h3-5,12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,8,9,7,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;;s3s4;s3s5;s5;s6s8;s5;s2s4;s11;s7;s8;s9;s10;s10;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0261740 0.5544791 0.4377213</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.08569 -0.05587 0.00457 0.01333 0.06839 0.07563 0.08261 0.09729 0.11215 0.12078 0.13789 0.14358 0.15265 0.16133 0.16318 0.16808 0.17782 0.19889 0.20108 0.22062 0.22404 0.23286 0.24251 0.25851 0.26748 0.27633 0.27852 0.29362 0.31330 0.31546 0.31942 0.32409 0.33269 0.35729 0.36272 0.37186 0.39447 0.39901 0.40733 0.41299 0.42199 0.43438 0.43553 0.49260 0.51201 0.54429 0.56383 0.58534 0.60089 0.61014 0.61680 0.63247 0.65231 0.69049 0.69076 0.71181 0.75245 0.76758 0.78536 0.81438 0.87210 0.88148 0.88898 0.90786 0.92246 0.95238 0.97475 0.98251 0.99193 1.02632 1.05435 1.07308 1.09008 1.10376 1.11442 1.21939 1.23465 1.28440 1.29587 1.34685 1.41493 1.49776 1.62863 1.66427 22.29913 22.43942 22.50093 22.55317 22.59445 22.64423 22.66548 22.74575 31.40737 31.57459 41.45184 41.55464</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dictRef="g:orbitalcoeff"
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                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13249 0.85923 0.96135 0.94531 1.12602 0.94108 1.31989 0.31108 0.28860 0.49978 1.13242 0.85928 0.96862 0.84161 1.32807 1.07277 1.01579 0.44171 0.22110 0.36440 1.15932 0.83086 0.85173 0.68091 1.02270 0.88684 1.11105 0.10098 0.08493 0.34558 1.15952 0.83061 0.85290 0.73989 0.90459 1.10573 0.98335 -0.04220 0.35997 0.37061 1.17431 0.81412 0.75358 0.36848 0.91587 0.89635 0.80335 -0.16821 -0.17229 0.18129 1.17438 0.81413 0.77596 0.24900 0.86642 0.86754 0.82496 -0.08830 0.06566 0.17777 1.17433 0.81409 0.75799 0.51887 0.81111 0.97015 0.82711 0.16702 0.13386 0.19795 1.17438 0.81400 0.75522 0.54259 0.93138 0.92481 0.76727 -0.00619 0.15885 0.22717 1.17433 0.81408 0.75467 0.53091 0.95502 0.90643 0.77503 0.00824 0.13721 0.20627 1.17415 0.81432 0.72313 0.73565 0.87921 0.93957 0.93229 0.14091 0.24789 0.22506 1.17456 0.81410 0.79892 0.26122 0.90133 0.85228 0.73638 0.08432 0.08896 0.15843 1.17418 0.81426 0.72944 0.69823 0.89367 0.93051 0.92446 0.17913 0.22230 0.21372 0.50664 0.20587 0.51478 0.23848 0.49617 0.19283 0.50939 0.25180 0.50939 0.25180 0.51220 0.26100 0.43493 0.17685 0.50716 0.25445 0.50814 0.25492 0.50717 0.25445</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0199 1.2076 0.2331</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2038</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.0704 -72.1820 -71.2652</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.9636 2.9547 -1.9276</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1022 -4.0095 -3.0927 -9.9636 2.9547 -1.9276</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.9836 53.4257 61.9895 7.3355 33.8251 18.8669 -16.9506 17.8426 24.5759 -0.5422</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2293.6495 -635.5222 -218.4046 -20.6829 -140.9946 -34.5783 50.2461 -159.3774 64.6614 -533.4115 -445.3036 -143.7612 12.6444 -49.2684 2.6924</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.44411"
                                 y3="2.077013"
                                 z3="-0.938461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.558917"
                                 y3="-1.696106"
                                 z3="-0.277481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.882642"
                                 y3="0.866738"
                                 z3="-0.518712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.345211"
                                 y3="0.265818"
                                 z3="-0.667438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.682112"
                                 y3="-0.617072"
                                 z3="0.178235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.057848"
                                 y3="-0.167094"
                                 z3="-0.352453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.220418"
                                 y3="0.635832"
                                 z3="-0.256624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.732053"
                                 y3="-1.661907"
                                 z3="0.346486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.366416"
                                 y3="-1.437188"
                                 z3="0.081957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.157656"
                                 y3="-0.83013"
                                 z3="0.455307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.527322"
                                 y3="-0.479205"
                                 z3="-0.624435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.765056"
                                 y3="0.310946"
                                 z3="-1.033745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.86115"
                                 y3="1.503752"
                                 z3="-0.418002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.060598"
                                 y3="-2.649871"
                                 z3="0.684595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.393724"
                                 y3="-2.210933"
                                 z3="0.199507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.57331"
                                 y3="-1.622341"
                                 z3="-0.194425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.323474"
                                 y3="-1.143909"
                                 z3="1.502402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.74218"
                                 y3="0.089188"
                                 z3="0.28211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.324287"
                                 y3="1.264012"
                                 z3="-0.957797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.675659"
                                 y3="0.677322"
                                 z3="-2.072925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.644736"
                                 y3="-0.343944"
                                 z3="-0.959212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.911163"
                                 y3="1.188078"
                                 z3="-0.377088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 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"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H10N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2O2/c1-6-3-4-8(9-7(2)11)10(12)5-6/h3-5,9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,8,9,7,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;;s3s4;s3s5;s5;s6s8;s5;s2s4;s11;s7;s8;s9;s10;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.867390 0.000000 1.353981 4.297754 0.000000 2.560381 2.339721 2.312262 0.000000 3.676106 5.370323 2.434239 4.208799 0.000000 2.373053 2.932379 1.407470 1.394250 2.826922 0.000000 2.386875 5.317932 1.382625 3.608239 1.404291 2.417513 0.000000 4.158053 4.336234 2.804303 3.770109 1.422181 2.434488 2.425251 0.000000 3.660177 2.958683 2.436261 2.528140 2.458517 1.407783 2.801673 1.409056 0.000000 4.917773 6.811699 3.814943 5.722168 1.516375 4.343106 2.531557 2.566563 3.857643 0.000000 3.932209 1.265789 3.667505 1.397961 5.272712 2.503935 4.890770 4.525898 3.128968 6.780702 0.000000 4.565648 2.460684 4.709061 2.447829 6.625412 3.799483 6.044449 6.001283 4.622750 8.141787 1.524421 0.000000 2.538029 6.295710 2.080967 4.391831 2.210306 3.364011 1.090810 3.446839 3.888803 2.809022 5.745465 6.760808 0.000000 5.252692 4.814060 3.898983 4.682817 2.185166 3.424539 3.421590 1.094684 2.168877 2.785979 5.241599 6.757024 4.371406 0.000000 4.514799 2.276098 3.408373 2.791275 3.464334 2.143537 3.891768 2.200445 1.091013 4.763098 2.868798 4.387102 4.977389 2.540015 0.000000 5.593666 7.133092 4.463374 6.230391 2.173953 4.856989 3.261796 2.892558 4.220027 1.105674 7.204904 8.600604 3.571265 2.853457 5.017275 0.000000 5.601930 7.130232 4.468438 6.231335 2.173717 4.857020 3.268715 2.884429 4.214498 1.105605 7.204074 8.600754 3.582800 2.838545 5.008796 1.780600 0.000000 4.890261 7.537004 4.017703 6.163536 2.180247 4.848569 2.635971 3.483008 4.638664 1.103092 7.347827 8.611255 2.455489 3.854260 5.628045 1.784638 1.784644 0.000000 1.946425 3.278634 2.284985 1.039778 4.569494 2.004588 3.667586 4.427569 3.352021 6.036058 2.144115 2.621346 4.226907 5.428939 3.778960 6.610251 6.614218 6.302349 0.000000 4.496514 3.178662 4.819705 2.752402 6.867636 4.094095 6.169634 6.369371 5.045100 8.368105 2.180448 1.105495 6.793499 7.181836 4.927175 8.767137 8.949077 8.760828 2.667708 0.000000 5.635407 2.577545 5.675535 3.368057 7.419642 4.630224 6.970217 6.641183 5.233627 8.928569 2.147979 1.099215 7.748885 7.278798 4.785330 9.337642 9.334253 9.478538 3.689296 1.795119 0.000000 4.480373 3.187006 4.806650 2.742075 6.858442 4.084744 6.157578 6.363322 5.039884 8.358940 2.180833 1.105399 6.779790 7.177671 4.925253 8.939692 8.762414 8.747711 2.652342 1.786673 1.795575 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0803424 0.5430013 0.4329726</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= 137 138 138 138 138 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3991 LenP2D= 13911.</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= 140 RedAO= T EigKep= 1.51D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-569.698432448595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.595957108759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102475339835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.475125202166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.120831906593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.726685093248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251559891082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.997782286128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271097192880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.020229671115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022447384988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.026356903706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006127232591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029005790812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002648887106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029179904061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174113249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029222709932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042805872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029234789156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012079224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029235719819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000930663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029235934969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029235975384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029236038871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029236095471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029236103236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029236103522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029236103535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.029236103532</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">-570.029236104</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.677553206646e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.684169352619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.697799326854e+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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   402653184 MDV=   353860726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860726 LenY=   353840685</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.58153919e+00 4.75096387e-01 9.17002336e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026544718 0.020302265 -0.009820864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004066100 -0.071404015 0.020322419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017397000 -0.009657094 0.005419905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004332534 0.018576163 -0.006121226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002240925 -0.005713331 0.002018156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001356464 -0.000266802 0.000274941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011507025 0.002451452 -0.002434976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018753938 0.002257152 0.002060577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029856270 -0.008165998 -0.001965245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012841247 -0.001328775 0.002263471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016266843 0.060447053 -0.015342501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014656036 0.003661955 -0.003207126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004795669 -0.001565327 -0.000239571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008656 -0.002000903 0.000578165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004670927 0.005906229 -0.001016314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001390994 -0.003161112 -0.001382184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715601 -0.001832706 0.003152826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000899929 0.003711408 -0.000958082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015518655 -0.014363921 0.006479667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002382177 0.001453621 -0.003154034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000256014 -0.002387576 0.000667136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001588322 0.003080265 0.002404863</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071404015</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014722036</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066040150187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066088545583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048395395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066088080166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000465416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066088755044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000674878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066130550416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041795372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066129336493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001213923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066130773680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001437186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066130737620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066130792427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066130793128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066130793116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066130793130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-570.066130793</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.674408329056e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.679094894208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.672901671323e+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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   402653184 MDV=   353860726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860726 LenY=   353840685</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.674408329056D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1913.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T01:41:05.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.384818 -0.245771 -0.074901 -0.264976 0.433152 0.272481 -0.372500 -0.289483 -0.262193 -0.812182 0.129496 -0.779903 0.287489 0.246743 0.310998 0.238813 0.238813 0.226794 0.388225 0.238391 0.236946 0.238386</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dictRef="g:totaloccup"
                                rows="140">1.13274 0.85899 0.97423 0.97392 1.26173 0.88196 1.14608 0.45002 0.26019 0.44720 1.13252 0.85920 0.97374 0.86289 1.32438 1.03402 1.01822 0.45005 0.23030 0.37374 1.15938 0.83081 0.85963 0.66785 1.01953 0.95804 1.03642 0.11575 0.08064 0.33347 1.15913 0.83110 0.82671 0.73175 0.96236 1.03760 1.13189 0.08251 0.20767 0.44043 1.17439 0.81411 0.75698 0.38851 0.91087 0.89531 0.77979 -0.16486 -0.17563 0.18084 1.17430 0.81421 0.77033 0.21781 0.80870 0.89634 0.86791 -0.08493 -0.01173 0.16460 1.17433 0.81410 0.75851 0.50692 0.81564 0.96031 0.83239 0.17557 0.15346 0.20487 1.17436 0.81410 0.75005 0.55385 0.90847 0.92366 0.78545 0.00343 0.16282 0.24303 1.17433 0.81414 0.75423 0.51826 0.94872 0.90708 0.77931 0.03705 0.12444 0.20821 1.17419 0.81434 0.72261 0.74328 0.86618 0.93825 0.92970 0.14290 0.24578 0.22357 1.17459 0.81418 0.79471 0.25093 0.87355 0.85012 0.74096 0.08605 0.04923 0.14985 1.17418 0.81430 0.72555 0.72212 0.89070 0.92631 0.92461 0.18071 0.21882 0.20278 0.50974 0.20230 0.51353 0.24007 0.50216 0.19077 0.50707 0.25420 0.50714 0.25448 0.51012 0.26132 0.46426 0.18928 0.50413 0.25243 0.50505 0.23207 0.50427 0.25290</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.387059 -0.259060 -0.061514 -0.411148 0.439702 0.382463 -0.396090 -0.319209 -0.265769 -0.800788 0.215845 -0.780094 0.287962 0.246399 0.307069 0.238724 0.238385 0.228569 0.346463 0.243443 0.262886 0.242822</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">7.68823019e-01 -1.15282932e-01 1.49741579e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9542 -0.2930 0.3806</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0123</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.4640 -78.0275 -71.6480</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.3821 4.9734 0.1303</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.9159 -9.6477 -3.2682 -11.3821 4.9734 0.1303</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-16.6646 32.0055 62.0904 4.3557 37.6696 13.7229 -21.3309 14.3727 32.5752 0.9136</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2273.1780 -656.7912 -222.1471 -13.9923 -130.6900 0.1204 71.9181 -164.5052 69.8217 -531.5748 -446.2376 -151.1335 7.0318 -54.1930 9.4367</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">-570.0661308</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.883E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.21E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.6026201,-7.1728014,-2.4298186,-8.4623105,3.6976354,0.0968493</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H10N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.768823 -0.1152829 0.1497416</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.44410982"
                        y3="2.07701265"
                        z3="-0.93846115">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015021 -0.000031166 0.000024376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005194 -0.000045109 0.000085719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000058047 0.000161875 -0.000160188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025713 -0.000098005 0.000021162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003404 -0.000065818 0.000021596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003998 -0.000057761 -0.000061806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020525 -0.000059875 0.000067365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000057481 0.000042518 0.000035125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013594 0.000016450 0.000065411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010254 -0.000013979 -0.000011668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000044716 0.000182234 -0.000119155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000031809 -0.000015045 0.000020871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000030210 0.000015702 0.000005251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000028040 -0.000009547 -0.000001170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002141 -0.000015128 -0.000060112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001504 0.000011833 0.000016320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001636 -0.000001352 -0.000021594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000576 -0.000015464 0.000006649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000024667 0.000001451 0.000096050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000016643 -0.000000071 0.000012926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001794 0.000006890 -0.000008448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007826 -0.000010633 -0.000034681</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.55891675"
                        y3="-1.69610573"
                        z3="-0.27748085"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.88264185"
                        y3="0.86673814"
                        z3="-0.51871188"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.34521122"
                        y3="0.265818"
                        z3="-0.667438"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.68211179"
                        y3="-0.61707243"
                        z3="0.17823489"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.057848"
                        y3="-0.16709351"
                        z3="-0.35245343"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.22041778"
                        y3="0.63583162"
                        z3="-0.25662419"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.73205318"
                        y3="-1.66190698"
                        z3="0.34648571"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.36641572"
                        y3="-1.43718828"
                        z3="0.08195695"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.15765595"
                        y3="-0.83013031"
                        z3="0.45530651"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.52732219"
                        y3="-0.47920539"
                        z3="-0.62443549"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.76505568"
                        y3="0.31094612"
                        z3="-1.03374519"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.86115028"
                        y3="1.50375219"
                        z3="-0.41800224"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.06059815"
                        y3="-2.64987101"
                        z3="0.68459501"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.39372378"
                        y3="-2.21093261"
                        z3="0.19950659"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.57330994"
                        y3="-1.62234051"
                        z3="-0.19442469"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.32347438"
                        y3="-1.14390946"
                        z3="1.50240229"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.74218029"
                        y3="0.08918772"
                        z3="0.28211028"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.32428694"
                        y3="1.2640119"
                        z3="-0.95779736"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.67565855"
                        y3="0.67732199"
                        z3="-2.07292527"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.64473598"
                        y3="-0.34394425"
                        z3="-0.95921181"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.91116304"
                        y3="1.18807815"
                        z3="-0.37708766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 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"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09779999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10N2O2/c1-6-3-4-8(9-7(2)11)10(12)5-6/h3-5,9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,8,9,7,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;;s3s4;s3s5;s5;s6s8;s5;s2s4;s11;s7;s8;s9;s10;s10;s10;s4;s12;s12;s12;/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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295925</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H10N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.44411"
                        y3="2.07701"
                        z3="-0.93846"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.55892"
                        y3="-1.69611"
                        z3="-0.27748"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.88264"
                        y3="0.86674"
                        z3="-0.51871"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.34521"
                        y3="0.26582"
                        z3="-0.66744"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.68211"
                        y3="-0.61707"
                        z3="0.17824"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.05785"
                        y3="-0.16709"
                        z3="-0.35245"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.22042"
                        y3="0.63583"
                        z3="-0.25662"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.73205"
                        y3="-1.66191"
                        z3="0.34649"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.36642"
                        y3="-1.43719"
                        z3="0.08196"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.15766"
                        y3="-0.83013"
                        z3="0.45531"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.52732"
                        y3="-0.47921"
                        z3="-0.62444"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.76506"
                        y3="0.31095"
                        z3="-1.03374"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.86115"
                        y3="1.50375"
                        z3="-0.4180"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.0606"
                        y3="-2.64987"
                        z3="0.6846"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.39372"
                        y3="-2.21093"
                        z3="0.19951"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.57331"
                        y3="-1.62234"
                        z3="-0.19443"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.32347"
                        y3="-1.14391"
                        z3="1.5024"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.74218"
                        y3="0.08919"
                        z3="0.28211"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.32429"
                        y3="1.26401"
                        z3="-0.9578"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.67566"
                        y3="0.67732"
                        z3="-2.07293"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.64474"
                        y3="-0.34394"
                        z3="-0.95921"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.91116"
                        y3="1.18808"
                        z3="-0.37709"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 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"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <formula concise="C8H10N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09779999999995</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/C8H10N2O2/c1-6-3-4-8(9-7(2)11)10(12)5-6/h3-5,9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,8,9,7,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;;s3s4;s3s5;s5;s6s8;s5;s2s4;s11;s7;s8;s9;s10;s10;s10;s4;s12;s12;s12;/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-27767.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=000295925-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">000295925</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000221 0.000064 0.017398 0.006219</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.718081e-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">674.2977381729</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.44411"
                                 y3="2.077013"
                                 z3="-0.938461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.558917"
                                 y3="-1.696106"
                                 z3="-0.277481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.882642"
                                 y3="0.866738"
                                 z3="-0.518712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.345211"
                                 y3="0.265818"
                                 z3="-0.667438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.682112"
                                 y3="-0.617072"
                                 z3="0.178235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.057848"
                                 y3="-0.167094"
                                 z3="-0.352453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.220418"
                                 y3="0.635832"
                                 z3="-0.256624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.732053"
                                 y3="-1.661907"
                                 z3="0.346486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.366416"
                                 y3="-1.437188"
                                 z3="0.081957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.157656"
                                 y3="-0.83013"
                                 z3="0.455307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.527322"
                                 y3="-0.479205"
                                 z3="-0.624435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.765056"
                                 y3="0.310946"
                                 z3="-1.033745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.86115"
                                 y3="1.503752"
                                 z3="-0.418002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.060598"
                                 y3="-2.649871"
                                 z3="0.684595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.393724"
                                 y3="-2.210933"
                                 z3="0.199507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.57331"
                                 y3="-1.622341"
                                 z3="-0.194425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.323474"
                                 y3="-1.143909"
                                 z3="1.502402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.74218"
                                 y3="0.089188"
                                 z3="0.28211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.324287"
                                 y3="1.264012"
                                 z3="-0.957797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.675659"
                                 y3="0.677322"
                                 z3="-2.072925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.644736"
                                 y3="-0.343944"
                                 z3="-0.959212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.911163"
                                 y3="1.188078"
                                 z3="-0.377088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 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"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H10N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2O2/c1-6-3-4-8(9-7(2)11)10(12)5-6/h3-5,9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,8,9,7,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;;s3s4;s3s5;s5;s6s8;s5;s2s4;s11;s7;s8;s9;s10;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.867391 0.000000 1.353981 4.297754 0.000000 2.560381 2.339721 2.312262 0.000000 3.676106 5.370324 2.434239 4.208799 0.000000 2.373054 2.932379 1.407470 1.394250 2.826922 0.000000 2.386875 5.317933 1.382625 3.608239 1.404291 2.417513 0.000000 4.158053 4.336234 2.804302 3.770109 1.422182 2.434487 2.425252 0.000000 3.660177 2.958683 2.436261 2.528139 2.458517 1.407782 2.801673 1.409056 0.000000 4.917773 6.811699 3.814943 5.722168 1.516375 4.343106 2.531557 2.566563 3.857643 0.000000 3.932209 1.265790 3.667505 1.397961 5.272712 2.503935 4.890770 4.525897 3.128968 6.780702 0.000000 4.565649 2.460684 4.709062 2.447829 6.625412 3.799483 6.044449 6.001283 4.622751 8.141787 1.524421 0.000000 2.538028 6.295710 2.080967 4.391830 2.210305 3.364011 1.090810 3.446839 3.888802 2.809021 5.745465 6.760808 0.000000 5.252692 4.814060 3.898983 4.682817 2.185166 3.424538 3.421590 1.094684 2.168876 2.785980 5.241599 6.757024 4.371406 0.000000 4.514800 2.276099 3.408373 2.791275 3.464334 2.143537 3.891769 2.200445 1.091014 4.763099 2.868798 4.387102 4.977390 2.540014 0.000000 5.593666 7.133092 4.463374 6.230391 2.173953 4.856989 3.261796 2.892558 4.220027 1.105675 7.204904 8.600605 3.571265 2.853457 5.017275 0.000000 5.601930 7.130232 4.468437 6.231334 2.173717 4.857019 3.268715 2.884428 4.214497 1.105604 7.204073 8.600754 3.582799 2.838545 5.008796 1.780600 0.000000 4.890260 7.537004 4.017703 6.163535 2.180246 4.848569 2.635970 3.483008 4.638663 1.103092 7.347826 8.611255 2.455488 3.854260 5.628045 1.784638 1.784644 0.000000 1.946426 3.278634 2.284985 1.039778 4.569494 2.004588 3.667586 4.427569 3.352021 6.036058 2.144115 2.621346 4.226906 5.428939 3.778961 6.610251 6.614217 6.302349 0.000000 4.496514 3.178662 4.819706 2.752402 6.867636 4.094096 6.169635 6.369371 5.045101 8.368106 2.180449 1.105495 6.793499 7.181836 4.927176 8.767138 8.949077 8.760828 2.667708 0.000000 5.635407 2.577545 5.675535 3.368057 7.419642 4.630224 6.970217 6.641183 5.233628 8.928569 2.147979 1.099215 7.748885 7.278798 4.785330 9.337643 9.334253 9.478538 3.689296 1.795119 0.000000 4.480374 3.187006 4.806650 2.742075 6.858442 4.084744 6.157578 6.363322 5.039884 8.358940 2.180832 1.105399 6.779790 7.177670 4.925253 8.939693 8.762414 8.747711 2.652342 1.786672 1.795575 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H10N2O2</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="O"
                                 id="a1"
                                 x3="-0.079733"
                                 y3="2.379643"
                                 z3="0.001395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.594797"
                                 y3="-1.687097"
                                 z3="0.004818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.637183"
                                 y3="1.145741"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.554427"
                                 y3="0.408586"
                                 z3="-0.001312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.593905"
                                 y3="-0.302277"
                                 z3="-0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.214027"
                                 y3="0.024843"
                                 z3="-0.001477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.00916"
                                 y3="0.974478"
                                 z3="0.00078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.734106"
                                 y3="-1.435125"
                                 z3="-0.001549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.334565"
                                 y3="-1.271651"
                                 z3="-0.002339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.103259"
                                 y3="-0.448031"
                                 z3="0.000811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.677401"
                                 y3="-0.424012"
                                 z3="0.000682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.001062"
                                 y3="0.332145"
                                 z3="-0.001915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.573541"
                                 y3="1.907933"
                                 z3="0.001911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.159413"
                                 y3="-2.44381"
                                 z3="-0.002611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.359069"
                                 y3="-2.113779"
                                 z3="-0.004585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.448624"
                                 y3="-0.996886"
                                 z3="0.896355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.447725"
                                 y3="-1.014183"
                                 z3="-0.884161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.607851"
                                 y3="0.532837"
                                 z3="-0.008923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.628021"
                                 y3="1.445755"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.095124"
                                 y3="0.9696"
                                 z3="0.896372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.825144"
                                 y3="-0.395208"
                                 z3="-0.012925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.083608"
                                 y3="0.984868"
                                 z3="-0.890197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 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"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H10N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2O2/c1-6-3-4-8(9-7(2)11)10(12)5-6/h3-5,9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,8,9,7,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;;s3s4;s3s5;s5;s6s8;s5;s2s4;s11;s7;s8;s9;s10;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0803421 0.5430013 0.4329725</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= 4278 NPrTT= 22018 LenC2= 3991 LenP2D= 13911.</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= 140 RedAO= T EigKep= 1.51D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-569.739242721296</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.810481142617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071238421321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.875488065637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065006923021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-568.903072310404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.972415755233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.984026020551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.080953710147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.981032594660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002993425891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.037687415133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056654820473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.063111965470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025424550337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.065867261114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002755295644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.065996356102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129094988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066003716207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007360106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066005676044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001959836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066127491203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121815159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066127085853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000405350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066127571041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000485188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066127657620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066127670604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066127671180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066127671268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066127671286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.066127671304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-570.066127671</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.674408982288e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.679095086435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.672903223624e+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=50194231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79306 IEndB=       79306 NGot=   402653184 MDV=   353860494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860494 LenY=   353840453</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652820 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=50121553.</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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 4.83D+02 1.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 2.37D+02 2.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 9.10D-01 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 4.45D-04 3.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 6.64D-08 4.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 4.62D-12 3.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 7.43D-16 2.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 320 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 115.70 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">171.563 6.230 122.529 -0.005 0.023 53.009</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">293.685 23.658 339.560 0.012 0.059 79.785</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">PT666.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T01:44:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.74982 -18.74874 -14.13082 -14.04886 -10.01997 -9.99944 -9.95446 -9.94185 -9.92717 -9.92636 -9.91067 -9.90913 -1.00945 -0.96195 -0.87295 -0.82484 -0.74127 -0.72603 -0.68744 -0.65281 -0.60465 -0.58123 -0.54113 -0.51207 -0.46974 -0.43692 -0.43503 -0.43186 -0.41596 -0.40735 -0.40432 -0.38552 -0.36931 -0.36675 -0.35559 -0.34696 -0.34247 -0.33376 -0.29890 -0.28326 -0.22547 -0.21855 -0.21037 -0.18703</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.08115 -0.06536 -0.01703 0.05470 0.06526 0.07964 0.08769 0.09961 0.11573 0.12277 0.13137 0.13904 0.14229 0.15554 0.15872 0.16416 0.17268 0.17478 0.19057 0.21021 0.22432 0.22719 0.23385 0.24498 0.24898 0.26348 0.26965 0.28782 0.29939 0.31418 0.31726 0.32524 0.32580 0.34542 0.35018 0.35843 0.37982 0.39184 0.39620 0.40019 0.40709 0.41276 0.43697 0.47867 0.49977 0.50067 0.56646 0.56789 0.58941 0.59548 0.61625 0.62697 0.63651 0.65831 0.70507 0.72468 0.76914 0.77162 0.79492 0.82239 0.85972 0.87038 0.88626 0.91193 0.92582 0.95013 0.96870 1.00554 1.01759 1.03556 1.04599 1.05352 1.07240 1.09519 1.14297 1.19846 1.22499 1.25636 1.27792 1.35021 1.40721 1.48544 1.62827 1.66787 22.29811 22.40462 22.48759 22.56436 22.59485 22.60590 22.64868 22.73203 31.40298 31.50146 41.52093 41.53573</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.387064 -0.259037 -0.061637 -0.411010 0.439715 0.382383 -0.396010 -0.319207 -0.265658 -0.800754 0.215725 -0.780070 0.288019 0.246385 0.307000 0.238708 0.238369 0.228566 0.346438 0.243435 0.262884 0.242820</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.387064 -0.259037 -0.061637 -0.064572 0.439715 0.382383 -0.107991 -0.072822 0.041343 -0.095111 0.215725 -0.030931</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">-7.87515280e-01 -8.14279370e-02 -3.43170428e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.71562687e+02 6.22964204e+00 1.22529200e+02 -5.01669421e-03 2.31463988e-02 5.30088880e+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">-59.2639 -7.7978 0.0007 0.0008 0.0008 8.7871 10.3493 60.2577 71.4081</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">-59.2342 60.2328 71.3804 87.3172 137.7670 174.5920 222.2552 285.0131 291.5667 336.5659 350.0122 454.9183 486.4911 506.9660 563.6614 568.1936 591.3374 643.1614 715.2200 718.6885 822.2591 828.6058 844.8060 860.0602 923.3252 945.3170 970.8682 991.4237 1015.3727 1034.9457 1048.2180 1106.0064 1144.8643 1197.6712 1239.8928 1263.3162 1292.3784 1340.3379 1378.8773 1382.3695 1404.5457 1446.4110 1464.4930 1468.8896 1469.2927 1487.7515 1529.6481 1559.5689 1611.7074 1632.1757 2983.7912 2992.5119 3064.2374 3077.7905 3092.3127 3138.3431 3153.3418 3199.5559 3202.3093 3290.3209</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">1.0453 1.1656 2.5092 6.2312 4.4715 4.2520 4.6462 3.2589 7.1597 4.0201 4.1376 3.3661 4.3844 4.9722 8.0517 3.4296 3.0976 5.0242 5.0009 6.3075 4.3166 1.2938 1.1669 1.3271 4.1476 3.3740 1.2898 1.6280 1.5228 1.6709 1.5060 2.2251 1.8186 1.7407 3.1511 3.2050 1.8675 3.2619 1.3597 2.4894 1.2318 1.1772 1.0463 1.2140 1.1423 1.6499 3.6523 4.5771 6.4127 7.3469 1.0372 1.0381 1.0981 1.0981 1.0990 1.0987 1.0917 1.0946 1.0942 1.0751</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0022 0.0025 0.0075 0.0280 0.0500 0.0764 0.1352 0.1560 0.3586 0.2683 0.2986 0.4104 0.6114 0.7529 1.5072 0.6523 0.6382 1.2245 1.5072 1.9195 1.7195 0.5234 0.4907 0.5784 2.0833 1.7765 0.7163 0.9428 0.9250 1.0544 0.9749 1.6036 1.4044 1.4711 2.8542 3.0137 1.8377 3.4527 1.5232 2.8028 1.4318 1.4511 1.3221 1.5433 1.4530 2.1517 5.0350 6.5591 9.8143 11.5316 5.4407 5.4771 6.0750 6.1285 6.1916 6.3758 6.3957 6.6023 6.6109 6.8577</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.6124 1.1489 1.1779 10.3228 12.0915 1.4541 0.1899 3.4498 0.7761 3.5878 0.9934 7.6330 19.1570 1.1400 5.8535 10.2434 2.2660 9.8985 0.1035 1.8105 0.1717 25.1252 106.7613 17.3148 7.6272 27.5161 6.3157 22.2441 13.5792 9.8615 13.6554 26.6774 9.6567 17.4493 73.4318 43.9890 0.0989 31.5782 40.9470 76.3434 5.2508 122.4349 19.1973 42.5675 32.0668 178.1514 507.4979 14.6153 169.7745 27.5901 30.2220 4.6804 16.7180 11.9688 16.8032 8.7907 6.6296 4.0776 1.1963 89.4129</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 7 7 6 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="3960">0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.20 0.46 -0.34 0.00 0.00 0.50 0.19 -0.46 -0.35 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.07 -0.01 -0.49 -0.37 0.00 0.48 -0.38 0.00 0.01 0.45 0.00 0.00 0.00 0.04 -0.01 -0.06 0.00 0.00 -0.10 -0.04 0.01 -0.05 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 -0.18 0.00 0.00 -0.03 0.00 0.00 -0.20 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 0.19 -0.11 0.31 -0.02 0.10 -0.31 -0.02 0.00 0.00 -0.57 0.00 0.00 0.08 0.15 -0.06 -0.18 0.00 0.00 -0.39 -0.15 0.06 -0.17 0.00 0.00 0.14 0.00 0.00 0.44 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.27 0.00 0.00 -0.26 0.04 -0.01 0.05 -0.04 0.01 0.04 0.00 0.00 0.08 0.00 0.00 -0.20 0.19 0.00 -0.27 0.00 0.00 -0.40 -0.18 -0.01 -0.26 0.10 -0.12 0.00 0.24 0.01 0.00 0.03 -0.09 0.00 -0.04 -0.12 0.00 -0.06 0.04 0.00 -0.02 -0.13 0.00 0.02 0.01 0.00 -0.12 -0.01 0.00 -0.10 -0.10 0.00 -0.07 0.19 0.00 0.06 0.02 0.00 -0.07 0.26 0.00 0.08 0.04 0.00 -0.19 0.02 0.00 -0.15 -0.15 0.00 -0.13 0.22 0.00 -0.13 0.22 0.00 0.03 0.24 0.00 -0.11 -0.10 0.00 -0.20 0.28 0.00 0.07 0.42 0.00 -0.20 0.28 0.00 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.34 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 -0.21 0.00 0.00 -0.07 0.00 0.00 0.18 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 -0.31 0.00 0.00 -0.05 0.20 -0.11 0.19 -0.19 0.11 0.19 0.00 0.00 0.42 0.00 0.00 0.34 0.18 -0.02 -0.11 0.00 0.00 -0.29 -0.17 0.02 -0.11 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 -0.37 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.49 0.00 0.00 0.38 0.00 0.00 0.16 0.21 -0.06 0.19 -0.21 0.06 0.18 0.00 0.00 0.34 0.00 0.00 0.09 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.17 0.03 0.00 0.00 -0.09 0.00 0.03 0.08 0.00 -0.04 -0.07 0.00 0.03 0.09 0.00 -0.04 0.03 0.00 0.01 0.12 0.00 0.00 0.08 0.00 -0.02 0.04 0.00 0.07 -0.23 0.00 -0.06 -0.09 0.00 -0.17 0.08 0.00 0.01 0.12 0.00 -0.05 0.11 0.00 -0.02 0.03 0.00 0.23 -0.34 0.00 0.23 -0.34 0.00 -0.22 -0.38 0.00 0.03 -0.08 0.00 -0.29 0.10 0.00 -0.03 0.24 0.00 -0.30 0.10 0.00 -0.21 0.13 0.00 0.38 -0.13 0.00 -0.08 0.08 0.00 0.09 -0.10 0.00 -0.15 0.06 0.00 -0.02 0.09 0.00 -0.12 0.06 0.00 -0.09 0.10 0.00 -0.09 0.12 0.00 -0.15 -0.13 0.00 0.17 -0.11 0.00 0.19 -0.10 0.00 -0.09 0.07 0.00 -0.06 0.09 0.00 -0.12 0.09 0.00 -0.05 -0.19 0.00 -0.05 -0.19 0.00 -0.31 -0.22 0.00 0.26 -0.13 0.00 0.23 -0.11 0.00 0.15 -0.14 0.00 0.23 -0.11 0.00 0.18 -0.14 0.00 -0.05 0.16 0.00 0.01 -0.07 0.00 0.00 0.08 0.00 -0.10 0.08 0.00 0.01 -0.08 0.00 -0.02 0.06 0.00 -0.11 0.08 0.00 -0.09 -0.04 0.00 -0.10 -0.15 0.00 0.04 0.15 0.00 0.18 -0.06 0.00 0.07 0.12 0.00 -0.17 0.10 0.00 -0.18 -0.11 0.00 0.03 -0.23 0.00 0.03 -0.23 0.00 -0.31 -0.26 0.00 -0.19 0.10 0.00 0.34 -0.09 0.00 0.00 -0.28 0.00 0.35 -0.09 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 0.18 0.00 0.00 0.24 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 -0.27 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.35 0.00 0.00 -0.39 -0.27 0.03 -0.16 0.26 -0.03 -0.16 0.00 0.00 -0.27 0.00 0.00 0.29 0.15 0.02 -0.07 0.00 0.00 -0.16 -0.15 -0.03 -0.07 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.25 0.00 0.00 -0.05 0.00 0.00 0.06 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               <property>
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                        x3="-3.675659"
                        y3="0.677322"
                        z3="-2.072925"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.644736"
                        y3="-0.343944"
                        z3="-0.959212"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.911163"
                        y3="1.188078"
                        z3="-0.377088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 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"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09779999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10N2O2/c1-6-3-4-8(9-7(2)11)10(12)5-6/h3-5,9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,8,9,7,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;;s3s4;s3s5;s5;s6s8;s5;s2s4;s11;s7;s8;s9;s10;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
