<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000097419</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6981"
                        y3="0.0004"
                        z3="-0.0003"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.9909"
                        y3="0.5415"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.2929"
                        y3="0.5347"
                        z3="0.0006"/>
                  <atom elementType="C" id="a4" x3="1.6233" y3="0.5172" z3="0.0004"/>
                  <atom elementType="C" id="a5" x3="0.2301" y3="1.0742" z3="0.0007"/>
                  <atom elementType="C" id="a6" x3="2.2627" y3="0.2610" z3="1.2082"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2629"
                        y3="0.2626"
                        z3="-1.2077"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.5581"
                        y3="-0.2565"
                        z3="1.2078"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.5582"
                        y3="-0.2551"
                        z3="-1.2081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.2058"
                        y3="-0.5148"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8708"
                        y3="-0.4038"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.6384"
                        y3="-1.8787"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.2101"
                        y3="0.1173"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.0722"
                        y3="1.7031"
                        z3="0.8861"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0725"
                        y3="1.7046"
                        z3="-0.8838"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.7669"
                        y3="0.4562"
                        z3="2.1551"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7670"
                        y3="0.4590"
                        z3="-2.1543"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.0622"
                        y3="-0.4591"
                        z3="2.1483"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.0623"
                        y3="-0.4566"
                        z3="-2.1487"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.2142"
                        y3="-0.9181"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.0714"
                        y3="-2.1594"
                        z3="0.8912"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0657"
                        y3="-2.1588"
                        z3="-0.8896"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5858"
                        y3="-2.4246"
                        z3="-0.0041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</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/C10H10N2O/c1-9(7-11)12-13-8-10-5-3-2-4-6-10/h2-6H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,13,5,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.1,12.2/rA:23ON2N1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:s1;;;s1s4;s4;s4;s6;s7;s8s9;s2;s11;s3s11;s5;s5;s6;s7;s8;s9;s10;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-1181.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=000097419.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000097419</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 14 14 12 12 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="23">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 2 2 0 0 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="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">2 5 11 13 5 6 7 14 15 8 16 9 17 10 18 10 19 20 12 13 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4015 1.4194 1.2914 1.1605 1.5004 1.3904 1.3905 1.0974 1.0975 1.3949 1.0865 1.3949 1.0865 1.3949 1.0861 1.3949 1.086 1.0861 1.4931 1.4371 1.0937 1.0937 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">2 1 5 5 6 1 1 1 4 4 14 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 12 11 11 11 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">5 11 6 7 7 4 14 15 14 15 15 8 16 16 9 17 17 10 18 18 10 19 19 9 20 20 12 13 13 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">108.1286 110.2362 119.685 119.6872 120.6278 109.0489 109.8779 109.8808 110.2732 110.2672 107.48 119.68 120.9364 119.3835 119.6922 120.9245 119.3831 120.0096 119.9968 119.9936 119.9981 120.0084 119.9935 119.9923 120.0037 120.004 128.0976 111.6876 120.2147 109.522 109.5441 110.9964 109.0014 108.8716 108.8722</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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8205</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9649</scalar>
                     </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">5 2 2 2 1 1 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 16 16 4 4 17 17 6 6 18 18 7 7 19 19 2 2 2 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">2 5 5 5 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">11 4 14 15 12 13 1 14 15 1 14 15 8 16 8 16 9 17 9 17 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 20 21 22 23 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-179.9959 179.9999 59.027 -59.0326 0.0491 179.9648 -90.0216 30.7095 149.2473 90.0023 -149.2666 -30.7287 -179.9825 0.147 -0.0066 -179.8772 179.993 -0.1559 0.0171 179.8682 -0.0139 -179.9649 179.8587 -0.0923 -0.0072 179.9532 -179.8606 0.0998 0.0238 -179.9743 179.9748 -0.0233 -0.0132 179.9849 -179.9736 0.0245 59.8939 -59.6066 -179.864 -120.0155 120.484 0.2266</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">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4851 NPrTT= 25056 LenC2= 4403 LenP2D= 15058.</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= 150 RedAO= T EigKep= 1.01D-03 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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 9 out of a maximum of 112</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="63">0.00760 0.00857 0.01277 0.01394 0.01436 0.01621 0.02156 0.02156 0.02157 0.02159 0.02168 0.02188 0.02188 0.02208 0.03036 0.05552 0.06627 0.06755 0.07205 0.07256 0.07739 0.10633 0.13769 0.15668 0.16000 0.16000 0.16000 0.16004 0.16008 0.16019 0.16067 0.19983 0.21890 0.22000 0.22006 0.23387 0.23628 0.24999 0.25338 0.28237 0.31840 0.32799 0.33961 0.33992 0.34220 0.34389 0.34399 0.34792 0.35217 0.35221 0.35267 0.35274 0.35315 0.39822 0.42293 0.42760 0.46479 0.46539 0.47125 0.47862 0.52076 0.70698 1.27060</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.68862599D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00048007 0.00000029</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000018 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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="102">2.73158 2.84771 2.50915 2.26155 2.85018 2.67959 2.67960 2.08661 2.08661 2.66918 2.07249 2.66918 2.07249 2.67335 2.07018 2.67335 2.07018 2.07065 2.86140 2.72161 2.08862 2.08856 2.07867 1.88065 1.91551 2.10209 2.10209 2.07896 1.87007 1.87634 1.87634 1.96433 1.96433 1.90789 2.10344 2.08588 2.09387 2.10344 2.08588 2.09387 2.09416 2.09423 2.09480 2.09416 2.09423 2.09480 2.09222 2.09548 2.09548 2.19230 2.00830 2.08258 1.92076 1.92070 1.94004 1.85914 1.91058 1.91087 3.09078 3.13988 3.14150 -3.14149 1.02627 -1.02606 -0.00018 3.14119 -1.56569 0.49322 2.65858 1.56538 -2.65889 -0.49354 3.13071 -0.01055 -0.00050 3.14143 -3.13070 0.01057 0.00050 -3.14141 0.00041 3.13892 -3.14152 -0.00301 -0.00041 -3.13892 3.14150 0.00300 -0.00031 3.13781 -3.13882 -0.00070 0.00031 -3.13780 3.13882 0.00070 1.02518 -1.01847 -3.13840 -2.11619 2.12335 0.00342</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">-0.00011 -0.00009 0.00021 0.00050 -0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00008 0.00002 -0.00008 0.00002 -0.00005 0.00000 -0.00005 0.00000 0.00000 -0.00004 -0.00010 0.00002 0.00001 0.00003 0.00008 0.00012 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00012 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">0.00024 -0.00069 0.00032 0.00023 0.00002 -0.00004 -0.00004 0.00003 0.00002 -0.00013 0.00002 -0.00013 0.00002 -0.00007 -0.00001 -0.00007 -0.00001 -0.00001 -0.00003 -0.00031 0.00003 0.00003 0.00001 0.00009 0.00012 0.00002 0.00002 -0.00004 -0.00011 0.00019 0.00020 -0.00011 -0.00011 -0.00003 0.00002 -0.00011 0.00009 0.00002 -0.00010 0.00009 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00001 -0.00011 0.00026 -0.00015 -0.00004 -0.00006 -0.00003 -0.00021 0.00017 0.00018 -0.00003 0.00175 -0.00016 -0.00001 0.00008 -0.00009 0.00011 0.00016 0.00003 0.00014 -0.00008 -0.00004 0.00007 -0.00015 -0.00009 -0.00002 -0.00002 0.00005 0.00009 0.00002 0.00002 -0.00005 0.00004 0.00000 -0.00003 -0.00007 -0.00004 0.00000 0.00003 0.00007 -0.00006 -0.00009 -0.00002 -0.00005 0.00006 0.00009 0.00002 0.00005 -0.00015 0.00017 0.00001 -0.00020 0.00012 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">-0.00048 0.00011 -0.00002 0.00017 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00005 0.00003 0.00003 0.00006 0.00026 0.00008 0.00002 0.00002 -0.00004 0.00009 -0.00009 -0.00008 0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00010 -0.00004 -0.00006 0.00009 0.00009 -0.00007 0.00008 -0.00009 -0.00010 -0.00006 -0.00001 -0.00029 0.00001 -0.00003 0.00006 0.00002 0.00019 0.00003 0.00000 0.00005 -0.00002 -0.00005 0.00000 -0.00017 0.00006 -0.00011 0.00012 0.00017 -0.00006 0.00011 -0.00012 0.00011 0.00006 -0.00012 -0.00017 -0.00011 -0.00006 0.00012 0.00017 -0.00011 -0.00013 -0.00006 -0.00008 0.00011 0.00013 0.00006 0.00008 0.00019 -0.00002 0.00009 0.00001 -0.00020 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">-0.00023 -0.00058 0.00030 0.00041 0.00006 -0.00007 -0.00007 0.00003 0.00003 -0.00015 0.00005 -0.00015 0.00005 -0.00010 -0.00001 -0.00010 -0.00001 0.00001 -0.00008 -0.00026 0.00005 0.00005 0.00007 0.00035 0.00020 0.00004 0.00004 -0.00008 -0.00002 0.00011 0.00012 -0.00008 -0.00008 -0.00003 0.00004 -0.00012 0.00008 0.00004 -0.00012 0.00008 0.00001 -0.00007 0.00005 0.00001 -0.00007 0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00022 -0.00021 0.00004 0.00003 -0.00010 -0.00013 0.00008 0.00008 -0.00008 0.00174 -0.00045 0.00000 0.00005 -0.00003 0.00013 0.00034 0.00007 0.00014 -0.00002 -0.00006 0.00001 -0.00015 -0.00025 0.00004 -0.00013 0.00017 0.00025 -0.00004 0.00013 -0.00017 0.00015 0.00006 -0.00015 -0.00023 -0.00015 -0.00006 0.00015 0.00023 -0.00017 -0.00021 -0.00008 -0.00013 0.00017 0.00021 0.00008 0.00013 0.00004 0.00015 0.00010 -0.00019 -0.00007 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">2.73135 2.84714 2.50945 2.26196 2.85023 2.67953 2.67953 2.08664 2.08664 2.66903 2.07254 2.66903 2.07254 2.67325 2.07018 2.67325 2.07018 2.07067 2.86132 2.72135 2.08867 2.08861 2.07874 1.88100 1.91571 2.10213 2.10213 2.07888 1.87005 1.87645 1.87646 1.96425 1.96426 1.90785 2.10348 2.08576 2.09395 2.10348 2.08575 2.09395 2.09417 2.09416 2.09485 2.09417 2.09416 2.09485 2.09219 2.09550 2.09550 2.19229 2.00853 2.08237 1.92080 1.92073 1.93994 1.85901 1.91066 1.91094 3.09069 3.14162 3.14105 -3.14148 1.02632 -1.02609 -0.00005 3.14154 -1.56562 0.49337 2.65856 1.56532 -2.65888 -0.49369 3.13045 -0.01051 -0.00063 -3.14159 -3.13045 0.01053 0.00063 -3.14158 0.00055 3.13898 3.14152 -0.00324 -0.00056 -3.13898 -3.14153 0.00323 -0.00048 3.13760 -3.13890 -0.00083 0.00048 -3.13759 3.13890 0.00082 1.02522 -1.01831 -3.13830 -2.11638 2.12328 0.00329</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">0.000497 0.000062 0.001699 0.000480</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.653579e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">2 5 11 13 5 6 7 14 15 8 16 9 17 10 18 10 19 20 12 13 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4455 1.5069 1.3278 1.1968 1.5082 1.418 1.418 1.1042 1.1042 1.4125 1.0967 1.4125 1.0967 1.4147 1.0955 1.4147 1.0955 1.0957 1.5142 1.4402 1.1052 1.1052 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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">2 1 5 5 6 1 1 1 4 4 14 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 12 11 11 11 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">5 11 6 7 7 4 14 15 14 15 15 8 16 16 9 17 17 10 18 18 10 19 19 9 20 20 12 13 13 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">107.7532 109.7509 120.4408 120.441 119.1155 107.1471 107.5064 107.5063 112.548 112.548 109.3138 120.5184 119.512 119.9697 120.5184 119.5118 119.9697 119.9863 119.9904 120.023 119.9863 119.9904 120.0231 119.8752 120.0623 120.0623 125.6096 115.0673 119.323 110.0512 110.0479 111.1563 106.5207 109.4681 109.4845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">23</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.0884</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">5 2 2 2 1 1 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 16 16 4 4 17 17 6 6 18 18 7 7 19 19 2 2 2 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">2 5 5 5 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">11 4 14 15 12 13 1 14 15 1 14 15 8 16 8 16 9 17 9 17 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 20 21 22 23 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">179.9949 -179.9939 58.801 -58.7888 -0.0105 179.9771 -89.7075 28.2597 152.3254 89.6895 -152.3433 -28.2775 179.3763 -0.6045 -0.0286 -180.0095 -179.3761 0.6054 0.0288 -179.9896 0.0233 179.8467 180.0041 -0.1725 -0.0237 -179.8467 -180.0052 0.1718 -0.0178 179.7832 -179.8411 -0.0402 0.018 -179.783 179.8409 0.04 58.7384 -58.3538 -179.817 -121.2487 121.6591</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.6981"
                                 y3="0.0004"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.9909"
                                 y3="0.5415"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.2929"
                                 y3="0.5347"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.6233" y3="0.5172" z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.2301" y3="1.0742" z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.2627" y3="0.2610" z3="1.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.2629"
                                 y3="0.2626"
                                 z3="-1.2077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.5581"
                                 y3="-0.2565"
                                 z3="1.2078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.5582"
                                 y3="-0.2551"
                                 z3="-1.2081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.2058"
                                 y3="-0.5148"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.8708"
                                 y3="-0.4038"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.6384"
                                 y3="-1.8787"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.2101"
                                 y3="0.1173"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.0722"
                                 y3="1.7031"
                                 z3="0.8861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.0725"
                                 y3="1.7046"
                                 z3="-0.8838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.7669"
                                 y3="0.4562"
                                 z3="2.1551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.7670"
                                 y3="0.4590"
                                 z3="-2.1543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.0622"
                                 y3="-0.4591"
                                 z3="2.1483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.0623"
                                 y3="-0.4566"
                                 z3="-2.1487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.2142"
                                 y3="-0.9181"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.0714"
                                 y3="-2.1594"
                                 z3="0.8912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0657"
                                 y3="-2.1588"
                                 z3="-0.8896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.5858"
                                 y3="-2.4246"
                                 z3="-0.0041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10N2O/c1-9(7-11)12-13-8-10-5-3-2-4-6-10/h2-6H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,13,5,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.1,12.2/rA:23ON2N1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:s1;;;s1s4;s4;s4;s6;s7;s8s9;s2;s11;s3s11;s5;s5;s6;s7;s8;s9;s10;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">2.6494295 0.2969243 0.2957092</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.09139 -0.05287 -0.04593 -0.01536 0.05730 0.05762 0.08872 0.09233 0.09720 0.10247 0.11160 0.12559 0.13170 0.13373 0.14540 0.14693 0.16132 0.16146 0.16787 0.18932 0.19493 0.21200 0.22076 0.23016 0.24493 0.25525 0.26348 0.27204 0.27661 0.28930 0.29190 0.31075 0.31115 0.32112 0.33685 0.34036 0.35115 0.35598 0.36402 0.36841 0.37654 0.38960 0.39215 0.39855 0.40379 0.42254 0.43122 0.45807 0.46034 0.47483 0.48903 0.50274 0.52108 0.54461 0.57992 0.58227 0.59910 0.60316 0.61550 0.64171 0.64863 0.66961 0.67926 0.73484 0.73663 0.80808 0.81196 0.84722 0.86072 0.88140 0.88997 0.90924 0.91400 0.97556 0.98152 1.02117 1.03000 1.07074 1.07867 1.09376 1.09499 1.11987 1.16231 1.22716 1.25307 1.28049 1.30122 1.35482 1.37020 1.48712 1.74562 22.30204 22.35232 22.51713 22.54934 22.58969 22.60057 22.64065 22.66024 22.67087 22.79215 31.45280 31.48639 41.49132</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-18.82825 -14.07302 -14.01945 -9.98452 -9.95554 -9.95169 -9.92122 -9.91693 -9.91351 -9.91336 -9.91329 -9.91279 -9.91270 -1.04410 -0.86818 -0.84306 -0.79857 -0.72001 -0.69230 -0.68993 -0.64116 -0.58649 -0.56327 -0.53895 -0.49681 -0.47832 -0.45111 -0.44923 -0.42132 -0.41768 -0.39710 -0.39419 -0.38569 -0.38082 -0.35724 -0.34657 -0.33963 -0.31950 -0.31460 -0.30868 -0.30854 -0.30550 -0.25342 -0.24168 -0.24039 -0.23098 -0.09139 -0.05287 -0.04593 -0.01536 0.05730 0.05762 0.08872 0.09233 0.09720 0.10247 0.11160 0.12559 0.13170 0.13373 0.14540 0.14693 0.16132 0.16146 0.16787 0.18932 0.19493 0.21200 0.22076 0.23016 0.24493 0.25525 0.26348 0.27204 0.27661 0.28930 0.29190 0.31075 0.31115 0.32112 0.33685 0.34036 0.35115 0.35598 0.36402 0.36841 0.37654 0.38960 0.39215 0.39855 0.40379 0.42254 0.43122 0.45807 0.46034 0.47483 0.48903 0.50274 0.52108 0.54461 0.57992 0.58227 0.59910 0.60316 0.61550 0.64171 0.64863 0.66961 0.67926 0.73484 0.73663 0.80808 0.81196 0.84722 0.86072 0.88140 0.88997 0.90924 0.91400 0.97556 0.98152 1.02117 1.03000 1.07074 1.07867 1.09376 1.09499 1.11987 1.16231 1.22716 1.25307 1.28049 1.30122 1.35482 1.37020 1.48712 1.74562 22.30204 22.35232 22.51713 22.54934 22.58969 22.60057 22.64065 22.66024 22.67087 22.79215 31.45280 31.48639 41.49132</array>
                     <matrix cols="150"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="150">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">1.13247 0.85914 0.96165 0.92314 0.91952 1.15400 1.31942 0.15089 0.33006 0.46666 1.16016 0.82975 0.93251 0.80177 0.78979 1.14421 0.86205 -0.05315 0.19891 0.26381 1.16038 0.82964 0.95126 0.73835 1.05713 0.84967 0.82601 0.15451 0.19956 0.21495 1.17432 0.81395 0.75717 0.35770 0.88967 0.79918 0.93308 -0.10658 0.15302 -0.21962 1.17429 0.81406 0.74710 0.65201 0.82886 0.81871 0.99501 0.09344 0.08385 0.22898 1.17436 0.81401 0.75544 0.52958 0.90962 0.78256 0.94032 0.10434 0.22078 0.16319 1.17436 0.81401 0.75544 0.52959 0.90961 0.78258 0.94028 0.10432 0.22083 0.16310 1.17438 0.81412 0.75709 0.50178 0.90525 0.77812 0.94179 0.04597 0.21029 0.09978 1.17438 0.81412 0.75710 0.50173 0.90527 0.77813 0.94185 0.04600 0.21019 0.09989 1.17439 0.81414 0.75769 0.51268 0.92243 0.77953 0.92058 0.16245 0.22599 -0.03484 1.17431 0.81417 0.77459 0.29567 0.86284 0.92282 0.82107 -0.00228 0.02195 0.19444 1.17414 0.81434 0.72995 0.69223 0.95944 0.85042 0.94903 0.20282 0.12632 0.22161 1.17457 0.81373 0.78806 0.30049 0.93632 0.81836 0.80612 0.16389 0.20699 0.19882 0.51794 0.26234 0.51790 0.26241 0.51988 0.23643 0.51988 0.23645 0.52021 0.24430 0.52025 0.24417 0.51999 0.24222 0.50628 0.23373 0.50627 0.23369 0.51007 0.24134</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.6779 -2.0238 -0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0969</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.1967 -75.1321 -68.6712</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.0343 0.0039 -0.0043</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.5301 4.5346 10.9955 8.0343 0.0039 -0.0043</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">203.5462 2.3158 0.0133 -13.4250 -60.7313 -0.0617 11.4058 2.3417 -0.0046 -0.0106</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5162.0772 -362.3759 -303.5871 91.0247 0.1753 9.6380 0.0102 -0.0308 -0.0399 -798.2849 -721.8927 -117.1709 -0.0341 0.0249 -10.5726</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="-0.718813"
                                 y3="0.032926"
                                 z3="0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.050113"
                                 y3="0.596028"
                                 z3="0.000588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.480497"
                                 y3="0.359272"
                                 z3="-0.000615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.646276"
                                 y3="0.573524"
                                 z3="0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.263468"
                                 y3="1.175733"
                                 z3="0.000918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.302529"
                                 y3="0.280253"
                                 z3="1.222774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.302223"
                                 y3="0.281301"
                                 z3="-1.222223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.592174"
                                 y3="-0.295842"
                                 z3="1.224242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.591866"
                                 y3="-0.294797"
                                 z3="-1.224508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.239146"
                                 y3="-0.584188"
                                 z3="-0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.950186"
                                 y3="-0.380128"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.642805"
                                 y3="-1.862788"
                                 z3="-0.001108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.322906"
                                 y3="0.055602"
                                 z3="0.000677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.066285"
                                 y3="1.782742"
                                 z3="0.901967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.066168"
                                 y3="1.783772"
                                 z3="-0.899411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.80125"
                                 y3="0.503739"
                                 z3="2.172277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.800711"
                                 y3="0.505615"
                                 z3="-2.171407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.092246"
                                 y3="-0.516539"
                                 z3="2.173624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.091699"
                                 y3="-0.51468"
                                 z3="-2.174205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.241065"
                                 y3="-1.027822"
                                 z3="-0.000653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.038223"
                                 y3="-2.125097"
                                 z3="0.886164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.032568"
                                 y3="-2.122563"
                                 z3="-0.88521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.566695"
                                 y3="-2.459764"
                                 z3="-0.004732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10N2O/c1-9(7-11)12-13-8-10-5-3-2-4-6-10/h2-6H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,13,5,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.1,12.2/rA:23ON2N1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:s1;;;s1s4;s4;s4;s6;s7;s8s9;s2;s11;s3s11;s5;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.445491 0.000000 4.772855 3.438545 0.000000 2.426086 3.696458 7.129993 0.000000 1.506946 2.385103 5.801702 1.508249 0.000000 3.268648 4.531992 7.878986 1.417980 2.540194 0.000000 3.268482 4.531794 7.878398 1.417982 2.540198 2.444997 0.000000 4.493403 5.841932 9.178389 2.457621 3.839575 1.412471 2.825289 0.000000 4.493281 5.841777 9.177881 2.457622 3.839578 2.825290 1.412470 2.448750 0.000000 4.996217 6.399039 9.765326 2.839590 4.347797 2.448213 2.448212 1.414677 1.414678 0.000000 2.269282 1.327784 2.636131 4.694349 3.570473 5.433449 5.433144 6.656457 6.656205 7.192228 0.000000 2.701014 2.529241 3.604171 4.932730 4.204644 5.526920 5.526440 6.544598 6.544190 6.999719 1.514188 0.000000 3.604164 2.336160 1.196761 5.991609 4.721178 6.740948 6.740828 8.016802 8.016699 8.585923 1.440215 2.550090 0.000000 2.119243 2.588419 5.797215 2.184320 1.104187 2.713149 3.430150 4.105639 4.611701 4.881525 3.819777 4.630831 4.802117 0.000000 2.119242 2.588316 5.796769 2.184320 1.104188 3.430095 2.713222 4.611661 4.105689 4.881528 3.819652 4.630646 4.802156 1.801378 0.000000 3.360023 4.422414 7.600406 2.178433 2.744294 1.096714 3.438471 2.178419 3.922004 3.441973 5.298706 5.483947 6.513214 2.501927 3.752900 0.000000 3.359741 4.422056 7.599325 2.178434 2.744298 3.438470 1.096715 3.922003 2.178420 3.441974 5.298154 5.483097 6.512997 3.752987 2.502059 4.343685 0.000000 5.307676 6.609726 9.855546 3.448702 4.716352 2.177632 3.920779 1.095493 3.441926 2.179969 7.371515 7.204357 8.709985 4.807512 5.562759 2.507914 5.017492 0.000000 5.307493 6.609482 9.854706 3.448703 4.716355 3.920780 2.177631 3.441926 1.095493 2.179971 7.371111 7.203699 8.709816 5.562817 4.807586 5.017493 2.507915 4.347829 0.000000 6.053539 7.469817 10.810917 3.935329 5.443540 3.441341 3.441340 2.180597 2.180598 1.095743 8.216818 7.927961 9.625141 5.957545 5.957549 4.347371 4.347372 2.511708 2.511710 0.000000 2.680040 2.861626 4.336787 4.652151 4.120306 4.974047 5.392172 5.929742 6.285128 6.524236 2.159151 1.105250 3.280139 4.438514 4.784976 4.827672 5.568375 6.467431 7.038128 7.414748 0.000000 2.675118 2.859315 4.339381 4.646206 4.115308 5.386111 4.968154 6.278887 5.923690 6.517975 2.159085 1.105218 3.282506 4.780229 4.434450 5.562720 4.822411 7.032008 6.461690 7.408552 1.771385 0.000000 3.784701 3.411439 3.407290 6.031246 5.280816 6.592591 6.590897 7.579073 7.577594 8.028011 2.169100 1.099985 2.626586 5.658577 5.657362 6.506655 6.503614 8.196386 8.193959 8.923402 1.800535 1.800692 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5715655 0.2857337 0.2843937</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= 145 146 146 146 146 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4851 NPrTT= 25056 LenC2= 4374 LenP2D= 14915.</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= 150 RedAO= T EigKep= 1.14D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23.</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">-570.753303145375</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.760325960191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007022814817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.851370602481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091044642290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.669799545755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.181571056726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.932698936304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262899390549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.941701226262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009002289959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.942477710379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000776484116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.942508088890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030378512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.942515079960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006991070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.942549011522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033931561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.942547994953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001016569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.942549365630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001370677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.942549349544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.942549398697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.942549403062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.942549403490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.942549403541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.942549403542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-570.942549404</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.690233431255e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.703869964806e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.769214503758e+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=65942771.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87896 IEndB=       87896 NGot=   402653184 MDV=   338431814</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431814 LenY=   338408873</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=  11325 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">1.84042652e+00 -7.96208430e-01 -1.67644915e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 7 7 6 6 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">-0.000737974 -0.032007991 -0.000024663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008801688 0.025828244 -0.000012995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.074469973 0.027315716 0.000043241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021391013 0.007683168 -0.000023746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025976864 0.028882600 -0.000033065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003606258 -0.001608233 0.012546222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003528053 -0.001593989 -0.012552282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005252446 -0.002514724 0.011436830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005198134 -0.002460203 -0.011359193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011695142 -0.004790401 0.000038170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034627093 -0.010106212 0.000077904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003238436 -0.002087368 -0.000093216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064323889 -0.028550645 -0.000090305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002761019 0.003098963 0.005055856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002761439 0.003075006 -0.005005490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004545856 0.001994018 0.004702049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004540390 0.002005841 -0.004706467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003207870 -0.001150158 0.005570954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003231748 -0.001152839 -0.005646923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006260935 -0.002313191 0.000002360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006013113 -0.003806482 0.003754086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006018732 -0.003763546 -0.003675352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004041678 -0.001977574 -0.000003975</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074469973</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015991937</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955697505846</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955728697679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031191832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955728632990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000064688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955728801328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955729365612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000564284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955729466868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955729467084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955729467185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955729467211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955729467213</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">-570.955729467</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.680823619301e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.678044838986e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.646593184375e+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=65942771.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87896 IEndB=       87896 NGot=   402653184 MDV=   338431814</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431814 LenY=   338408873</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-18.826495 -14.074635 -14.027205 -9.988002 -9.963949 -9.959641 -9.930604 -9.921459 -9.921400 -9.921367 -9.920300 -9.920260 -9.918316 -1.005920 -0.852127 -0.824525 -0.789892 -0.714547 -0.688766 -0.682072 -0.634347 -0.588309 -0.561049 -0.538487 -0.482861 -0.471066 -0.442371 -0.441253 -0.419829 -0.412035 -0.392724 -0.389124 -0.382338 -0.381695 -0.355795 -0.340153 -0.335206 -0.317460 -0.316999 -0.310558 -0.307154 -0.305919 -0.252063 -0.241037 -0.240202 -0.229605 -0.099772 -0.064242 -0.051309 -0.030628 0.033397 0.045938 0.069176 0.086154 0.087618 0.096908 0.104498 0.118959 0.121393 0.127223 0.141095 0.145512 0.153635 0.154752 0.161805 0.180308 0.191709 0.209380 0.215705 0.234191 0.241983 0.250918 0.253826 0.266075 0.272739 0.284051 0.289811 0.294328 0.312960 0.320186 0.332165 0.342448 0.346224 0.348014 0.355998 0.361563 0.373092 0.387842 0.388081 0.390033 0.396585 0.415870 0.423484 0.446216 0.449089 0.460150 0.482142 0.486327 0.498738 0.528763 0.566772 0.577514 0.587814 0.596778 0.613987 0.615309 0.632283 0.661419 0.667317 0.719147 0.726554 0.799943 0.800380 0.832443 0.838824 0.862523 0.885378 0.902769 0.908638 0.968779 0.975800 1.000742 1.018830 1.058510 1.065380 1.093335 1.095045 1.115488 1.152202 1.216843 1.249047 1.287983 1.289144 1.339052 1.369628 1.473357 1.700577 22.294157 22.341223 22.507921 22.538426 22.580725 22.592605 22.625662 22.640719 22.653377 22.761740 31.445034 31.471332 41.469680</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">29.117313 22.046975 22.048109 15.955891 15.957471 15.948913 15.955153 15.956561 15.953821 15.955934 15.955962 15.956169 15.955887 2.439918 2.150433 2.133305 1.555713 1.618715 1.607712 1.631967 1.625923 1.773806 1.431765 1.495316 1.484261 1.375663 1.428800 1.225337 1.411408 1.154246 1.629557 1.211758 1.283532 1.214220 1.551351 1.283227 1.055312 1.526619 1.457930 1.941579 1.510183 1.511244 2.141855 1.181427 1.220787 2.012153 1.962982 1.618887 1.387965 1.979432 2.529366 1.947866 2.397128 1.391622 1.332847 1.485217 1.279833 1.269259 1.259563 1.178009 1.346366 1.341357 1.260779 1.205794 1.055387 1.400249 1.154605 0.909818 1.132734 1.349571 1.348791 1.146981 1.571919 1.646330 1.456165 1.463441 1.283774 1.767052 1.210313 1.312992 1.970558 1.345997 1.779332 1.798307 1.818702 1.516391 1.576662 1.669433 1.453093 1.675805 1.883584 2.090270 1.874266 2.011001 2.040886 2.541260 1.953150 1.843285 1.886936 2.221959 2.065788 2.032856 2.111427 2.120099 2.325135 3.171611 2.064239 1.975473 1.910871 2.766859 2.290369 2.619742 2.430657 3.569858 3.142769 3.023702 3.054124 2.953419 2.964413 2.835988 3.040191 3.206609 3.065349 2.531975 2.895973 2.605225 2.658101 2.715481 2.556728 2.686898 3.144647 3.280741 2.656818 3.400600 4.060277 2.964948 5.056633 57.408441 57.422826 57.409670 57.406554 57.398880 57.401060 57.383436 57.387195 57.395115 57.381360 80.067464 80.059261 105.846297</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.680823619301D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1012.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-27T15:55:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O N N C C 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="23">-0.216957 0.070203 0.018552 0.448112 -0.436310 -0.394220 -0.394144 -0.228572 -0.228646 -0.235032 0.120417 -0.720291 -0.207349 0.219722 0.219685 0.243688 0.243665 0.235495 0.235579 0.237784 0.259984 0.260042 0.248593</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-9.95964 -9.93060 -9.92146 -9.92140 -9.92137 -9.92030 -9.92026 -9.91832 -1.00592 -0.85213 -0.82452 -0.78989 -0.71455 -0.68877 -0.68207 -0.63435 -0.58831 -0.56105 -0.53849 -0.48286 -0.47107 -0.44237 -0.44125 -0.41983 -0.41204 -0.39272 -0.38912 -0.38234 -0.38169 -0.35579 -0.34015 -0.33521 -0.31746 -0.31700 -0.31056 -0.30715 -0.30592 -0.25206 -0.24104 -0.24020 -0.22961</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.09977 -0.06424 -0.05131 -0.03063 0.03340 0.04594 0.06918 0.08615 0.08762 0.09691 0.10450 0.11896 0.12139 0.12722 0.14109 0.14551 0.15364 0.15475 0.16180 0.18031 0.19171 0.20938 0.21571 0.23419 0.24198 0.25092 0.25383 0.26608 0.27274 0.28405 0.28981 0.29433 0.31296 0.32019 0.33216 0.34245 0.34622 0.34801 0.35600 0.36156 0.37309 0.38784 0.38808 0.39003 0.39659 0.41587 0.42348 0.44622 0.44909 0.46015 0.48214 0.48633 0.49874 0.52876 0.56677 0.57751 0.58781 0.59678 0.61399 0.61531 0.63228 0.66142 0.66732 0.71915 0.72655 0.79994 0.80038 0.83244 0.83882 0.86252 0.88538 0.90277 0.90864 0.96878 0.97580 1.00074 1.01883 1.05851 1.06538 1.09334 1.09505 1.11549 1.15220 1.21684 1.24905 1.28798 1.28914 1.33905 1.36963 1.47336 1.70058 22.29416 22.34122 22.50792 22.53843 22.58073 22.59261 22.62566 22.64072 22.65338 22.76174 31.44503 31.47133 41.46968</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="150">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-18.82649 -14.07464 -14.02720 -9.98800 -9.96395 -9.95964 -9.93060 -9.92146 -9.92140 -9.92137 -9.92030 -9.92026 -9.91832 -1.00592 -0.85213 -0.82452 -0.78989 -0.71455 -0.68877 -0.68207 -0.63435 -0.58831 -0.56105 -0.53849 -0.48286 -0.47107 -0.44237 -0.44125 -0.41983 -0.41204 -0.39272 -0.38912 -0.38234 -0.38169 -0.35579 -0.34015 -0.33521 -0.31746 -0.31700 -0.31056 -0.30715 -0.30592 -0.25206 -0.24104 -0.24020 -0.22961 -0.09977 -0.06424 -0.05131 -0.03063 0.03340 0.04594 0.06918 0.08615 0.08762 0.09691 0.10450 0.11896 0.12139 0.12722 0.14109 0.14551 0.15364 0.15475 0.16180 0.18031 0.19171 0.20938 0.21571 0.23419 0.24198 0.25092 0.25383 0.26608 0.27274 0.28405 0.28981 0.29433 0.31296 0.32019 0.33216 0.34245 0.34622 0.34801 0.35600 0.36156 0.37309 0.38784 0.38808 0.39003 0.39659 0.41587 0.42348 0.44622 0.44909 0.46015 0.48214 0.48633 0.49874 0.52876 0.56677 0.57751 0.58781 0.59678 0.61399 0.61531 0.63228 0.66142 0.66732 0.71915 0.72655 0.79994 0.80038 0.83244 0.83882 0.86252 0.88538 0.90277 0.90864 0.96878 0.97580 1.00074 1.01883 1.05851 1.06538 1.09334 1.09505 1.11549 1.15220 1.21684 1.24905 1.28798 1.28914 1.33905 1.36963 1.47336 1.70058 22.29416 22.34122 22.50792 22.53843 22.58073 22.59261 22.62566 22.64072 22.65338 22.76174 31.44503 31.47133 41.46968</array>
                        <matrix cols="150"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="150">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="150">1.13263 0.85902 0.97042 0.94469 0.89693 1.11979 1.31214 0.18490 0.34845 0.47835 1.16028 0.82968 0.93688 0.83565 0.77412 1.11908 0.85063 -0.02796 0.21681 0.27205 1.16047 0.82959 0.95774 0.76178 1.04790 0.82534 0.82023 0.16099 0.21503 0.22759 1.17437 0.81402 0.75571 0.38987 0.87584 0.79737 0.91967 -0.09545 0.14717 -0.21735 1.17442 0.81405 0.74806 0.68509 0.80736 0.79391 0.98868 0.08738 0.08855 0.23611 1.17442 0.81405 0.75552 0.54932 0.89541 0.77832 0.92988 0.10105 0.21957 0.15525 1.17442 0.81405 0.75552 0.54932 0.89541 0.77834 0.92986 0.10108 0.21961 0.15515 1.17442 0.81416 0.75664 0.51733 0.89114 0.77862 0.93366 0.05435 0.20758 0.09457 1.17442 0.81416 0.75664 0.51733 0.89114 0.77861 0.93367 0.05430 0.20751 0.09468 1.17444 0.81417 0.75775 0.53070 0.90970 0.77707 0.91046 0.16067 0.22590 -0.03270 1.17437 0.81422 0.77353 0.31388 0.85434 0.90849 0.81322 -0.01755 0.01273 0.20585 1.17419 0.81435 0.72842 0.70624 0.95158 0.84181 0.94199 0.20313 0.12767 0.22579 1.17461 0.81380 0.79064 0.31707 0.93422 0.79649 0.79459 0.14063 0.21731 0.20512 0.51322 0.26179 0.51322 0.26179 0.51528 0.24892 0.51528 0.24891 0.51552 0.25344 0.51552 0.25344 0.51541 0.25157 0.50184 0.23962 0.50184 0.23955 0.50773 0.24875</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O N N C C 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="23">-0.247305 0.032784 -0.006660 0.438788 -0.423612 -0.372788 -0.372768 -0.222459 -0.222460 -0.228133 0.146892 -0.715173 -0.184476 0.224993 0.224993 0.235802 0.235805 0.231041 0.231042 0.233019 0.258547 0.258612 0.243517</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.02686794e+00 -6.55857157e-01 1.32851286e-04</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">5.1518 -1.6670 0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4148</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.7996 -74.7077 -68.9351</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.1696 -0.0029 -0.0021</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.6522 5.4398 11.2124 6.1696 -0.0029 -0.0021</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">226.9744 4.3496 -0.0054 -12.7798 -55.8326 0.0007 14.5393 3.1767 -0.0065 -0.0130</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5467.0327 -373.0797 -309.8350 26.3838 -0.1931 1.1252 -0.0363 -0.0798 -0.0634 -820.3265 -752.2994 -119.9584 0.0069 0.0037 -14.8035</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">-570.9557295</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.29E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.108E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.3804725,4.0443489,8.3361237,4.5869572,-0.0021512,-0.0015393</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0268679 -0.6558572 0.0001329</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="-0.71881279"
                        y3="0.03292555"
                        z3="0.00032618">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000033530 0.000200129 -0.000010678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000264019 -0.000001676 0.000025750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000479934 0.000130716 0.000060280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007379 -0.000003102 0.000000408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000022725 -0.000081318 -0.000007147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000100054 -0.000021008 -0.000043572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000100703 -0.000021215 0.000042726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000046960 0.000002461 -0.000054082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000047497 0.000002336 0.000054572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000051948 0.000018054 0.000000300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000244413 -0.000073561 0.000050853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000031016 0.000051784 0.000003488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000558326 -0.000192803 -0.000124846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003240 -0.000006705 0.000006366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002024 -0.000005302 -0.000005399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000021284 0.000000636 0.000006095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000021081 0.000000347 -0.000005863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009507 0.000001109 0.000001344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009366 0.000001118 -0.000001487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006241 0.000003054 0.000000009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000018684 -0.000004903 0.000006005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000016820 -0.000001560 -0.000004581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000032943 0.000001408 -0.000000540</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.05011327"
                        y3="0.59602783"
                        z3="0.00058802"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.4804974"
                        y3="0.35927228"
                        z3="-0.00061467"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.64627596"
                        y3="0.5735236"
                        z3="0.00048412"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.26346818"
                        y3="1.17573304"
                        z3="0.00091793"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.30252903"
                        y3="0.28025335"
                        z3="1.22277418"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.30222347"
                        y3="0.28130077"
                        z3="-1.22222278"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.59217428"
                        y3="-0.29584219"
                        z3="1.22424163"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.5918656"
                        y3="-0.29479689"
                        z3="-1.22450834"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.23914641"
                        y3="-0.58418767"
                        z3="-0.00033754"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.95018598"
                        y3="-0.38012788"
                        z3="-0.00002983"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.64280481"
                        y3="-1.8627876"
                        z3="-0.00110828"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.32290569"
                        y3="0.05560195"
                        z3="0.00067669"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.06628452"
                        y3="1.78274158"
                        z3="0.9019666"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.06616786"
                        y3="1.7837725"
                        z3="-0.8994109"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.80125001"
                        y3="0.50373925"
                        z3="2.17227683"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.80071053"
                        y3="0.505615"
                        z3="-2.17140729"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.09224649"
                        y3="-0.51653876"
                        z3="2.17362377"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.0916988"
                        y3="-0.51467966"
                        z3="-2.17420493"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.24106501"
                        y3="-1.02782203"
                        z3="-0.00065317"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.03822295"
                        y3="-2.12509686"
                        z3="0.886164"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.03256837"
                        y3="-2.12256282"
                        z3="-0.8852102"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.56669488"
                        y3="-2.45976433"
                        z3="-0.00473202"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10N2O/c1-9(7-11)12-13-8-10-5-3-2-4-6-10/h2-6H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,13,5,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.1,12.2/rA:23ON2N1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:s1;;;s1s4;s4;s4;s6;s7;s8s9;s2;s11;s3s11;s5;s5;s6;s7;s8;s9;s10;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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000097419</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10N2O)]</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="-0.71881"
                        y3="0.03293"
                        z3="0.00033"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.05011"
                        y3="0.59603"
                        z3="0.00059"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.4805"
                        y3="0.35927"
                        z3="-0.00062"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.64628"
                        y3="0.57352"
                        z3="0.00048"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.26347"
                        y3="1.17573"
                        z3="0.00092"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.30253"
                        y3="0.28025"
                        z3="1.22277"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.30222"
                        y3="0.2813"
                        z3="-1.22222"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.59217"
                        y3="-0.29584"
                        z3="1.22424"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.59187"
                        y3="-0.2948"
                        z3="-1.22451"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.23915"
                        y3="-0.58419"
                        z3="-0.00034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.95019"
                        y3="-0.38013"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.64281"
                        y3="-1.86279"
                        z3="-0.00111"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.32291"
                        y3="0.0556"
                        z3="0.00068"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.06629"
                        y3="1.78274"
                        z3="0.90197"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.06617"
                        y3="1.78377"
                        z3="-0.89941"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.80125"
                        y3="0.50374"
                        z3="2.17228"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.80071"
                        y3="0.50562"
                        z3="-2.17141"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.09225"
                        y3="-0.51654"
                        z3="2.17362"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.0917"
                        y3="-0.51468"
                        z3="-2.17421"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.24106"
                        y3="-1.02782"
                        z3="-0.00065"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.03822"
                        y3="-2.1251"
                        z3="0.88616"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.03257"
                        y3="-2.12256"
                        z3="-0.88521"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5667"
                        y3="-2.45976"
                        z3="-0.00473"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</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/C10H10N2O/c1-9(7-11)12-13-8-10-5-3-2-4-6-10/h2-6H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,13,5,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.1,12.2/rA:23ON2N1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:s1;;;s1s4;s4;s4;s6;s7;s8s9;s2;s11;s3s11;s5;s5;s6;s7;s8;s9;s10;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-32494.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=000097419-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=7GB</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">000097419</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 14 14 12 12 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="23">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 2 2 0 0 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="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000561 0.000111 0.018758 0.003899</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.554168e-07</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">674.3474380307</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-0.718813"
                                 y3="0.032926"
                                 z3="0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.050113"
                                 y3="0.596028"
                                 z3="0.000588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.480497"
                                 y3="0.359272"
                                 z3="-0.000615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.646276"
                                 y3="0.573524"
                                 z3="0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.263468"
                                 y3="1.175733"
                                 z3="0.000918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.302529"
                                 y3="0.280253"
                                 z3="1.222774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.302223"
                                 y3="0.281301"
                                 z3="-1.222223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.592174"
                                 y3="-0.295842"
                                 z3="1.224242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.591866"
                                 y3="-0.294797"
                                 z3="-1.224508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.239146"
                                 y3="-0.584188"
                                 z3="-0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.950186"
                                 y3="-0.380128"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.642805"
                                 y3="-1.862788"
                                 z3="-0.001108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.322906"
                                 y3="0.055602"
                                 z3="0.000677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.066285"
                                 y3="1.782742"
                                 z3="0.901967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.066168"
                                 y3="1.783772"
                                 z3="-0.899411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.80125"
                                 y3="0.503739"
                                 z3="2.172277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.800711"
                                 y3="0.505615"
                                 z3="-2.171407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.092246"
                                 y3="-0.516539"
                                 z3="2.173624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.091699"
                                 y3="-0.51468"
                                 z3="-2.174205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.241065"
                                 y3="-1.027822"
                                 z3="-0.000653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.038223"
                                 y3="-2.125097"
                                 z3="0.886164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.032568"
                                 y3="-2.122563"
                                 z3="-0.88521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.566695"
                                 y3="-2.459764"
                                 z3="-0.004732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10N2O/c1-9(7-11)12-13-8-10-5-3-2-4-6-10/h2-6H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,13,5,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.1,12.2/rA:23ON2N1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:s1;;;s1s4;s4;s4;s6;s7;s8s9;s2;s11;s3s11;s5;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.445491 0.000000 4.772854 3.438545 0.000000 2.426086 3.696458 7.129993 0.000000 1.506945 2.385103 5.801702 1.508249 0.000000 3.268648 4.531991 7.878986 1.417981 2.540194 0.000000 3.268482 4.531793 7.878397 1.417982 2.540198 2.444997 0.000000 4.493403 5.841932 9.178388 2.457621 3.839575 1.412470 2.825289 0.000000 4.493281 5.841777 9.177881 2.457622 3.839578 2.825290 1.412471 2.448750 0.000000 4.996217 6.399038 9.765325 2.839590 4.347797 2.448213 2.448213 1.414677 1.414677 0.000000 2.269282 1.327785 2.636131 4.694349 3.570473 5.433449 5.433143 6.656457 6.656206 7.192227 0.000000 2.701014 2.529242 3.604171 4.932731 4.204645 5.526920 5.526440 6.544598 6.544190 6.999719 1.514188 0.000000 3.604164 2.336161 1.196760 5.991609 4.721178 6.740948 6.740828 8.016802 8.016700 8.585923 1.440216 2.550091 0.000000 2.119243 2.588419 5.797216 2.184319 1.104188 2.713149 3.430150 4.105638 4.611701 4.881524 3.819778 4.630832 4.802118 0.000000 2.119241 2.588316 5.796769 2.184320 1.104188 3.430095 2.713221 4.611661 4.105689 4.881528 3.819652 4.630646 4.802156 1.801378 0.000000 3.360023 4.422414 7.600406 2.178433 2.744294 1.096714 3.438471 2.178419 3.922004 3.441973 5.298706 5.483947 6.513214 2.501927 3.752900 0.000000 3.359741 4.422056 7.599325 2.178433 2.744298 3.438470 1.096714 3.922003 2.178420 3.441973 5.298154 5.483098 6.512998 3.752987 2.502059 4.343684 0.000000 5.307676 6.609725 9.855545 3.448702 4.716352 2.177632 3.920779 1.095493 3.441925 2.179969 7.371515 7.204357 8.709984 4.807511 5.562758 2.507914 5.017492 0.000000 5.307493 6.609482 9.854706 3.448703 4.716355 3.920780 2.177632 3.441926 1.095493 2.179970 7.371112 7.203700 8.709817 5.562818 4.807586 5.017493 2.507915 4.347829 0.000000 6.053539 7.469817 10.810917 3.935329 5.443540 3.441341 3.441341 2.180597 2.180597 1.095743 8.216818 7.927962 9.625142 5.957545 5.957549 4.347371 4.347371 2.511708 2.511710 0.000000 2.680040 2.861627 4.336786 4.652152 4.120306 4.974047 5.392172 5.929742 6.285128 6.524235 2.159151 1.105250 3.280139 4.438514 4.784976 4.827672 5.568375 6.467431 7.038128 7.414748 0.000000 2.675119 2.859315 4.339381 4.646206 4.115308 5.386111 4.968154 6.278887 5.923691 6.517975 2.159085 1.105219 3.282506 4.780229 4.434450 5.562720 4.822411 7.032007 6.461690 7.408552 1.771385 0.000000 3.784701 3.411439 3.407289 6.031246 5.280816 6.592591 6.590897 7.579073 7.577594 8.028011 2.169099 1.099985 2.626585 5.658578 5.657362 6.506654 6.503614 8.196386 8.193959 8.923402 1.800534 1.800692 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10N2O</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="-0.709076"
                                 y3="-0.080008"
                                 z3="-0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.033523"
                                 y3="-0.659044"
                                 z3="0.001277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.466501"
                                 y3="-0.46347"
                                 z3="0.001817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.66233"
                                 y3="-0.592182"
                                 z3="0.00131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.286848"
                                 y3="-1.210941"
                                 z3="0.002581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.315055"
                                 y3="-0.294513"
                                 z3="-1.221805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.314684"
                                 y3="-0.288653"
                                 z3="1.223185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.597694"
                                 y3="0.297011"
                                 z3="-1.224904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.59732"
                                 y3="0.302884"
                                 z3="1.223839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.24112"
                                 y3="0.596561"
                                 z3="-0.001145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.945246"
                                 y3="0.306238"
                                 z3="-0.000863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.65568"
                                 y3="1.792477"
                                 z3="-0.003977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.312638"
                                 y3="-0.145935"
                                 z3="-0.000336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.096993"
                                 y3="-1.822818"
                                 z3="-0.896748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.096831"
                                 y3="-1.818757"
                                 z3="0.904626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.816525"
                                 y3="-0.526682"
                                 z3="-2.170672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.815869"
                                 y3="-0.516286"
                                 z3="2.1730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.095112"
                                 y3="0.521009"
                                 z3="-2.174907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.094448"
                                 y3="0.531434"
                                 z3="2.17291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.237643"
                                 y3="1.052186"
                                 z3="-0.002086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.054261"
                                 y3="2.059513"
                                 z3="-0.891988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.048633"
                                 y3="2.062054"
                                 z3="0.879386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.586668"
                                 y3="2.37833"
                                 z3="-0.002039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10N2O/c1-9(7-11)12-13-8-10-5-3-2-4-6-10/h2-6H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,13,5,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.1,12.2/rA:23ON2N1C3CC3C3C3C3C3C3CC2HHHHHHHHHH/rB:s1;;;s1s4;s4;s4;s6;s7;s8s9;s2;s11;s3s11;s5;s5;s6;s7;s8;s9;s10;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">2.5715651 0.2857337 0.2843937</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= 4851 NPrTT= 25056 LenC2= 4374 LenP2D= 14915.</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= 150 RedAO= T EigKep= 1.14D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 144 145 145 145 145 MxSgAt= 23 MxSgA2= 23.</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">-570.782064944475</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.766255529155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015809415320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.851936811609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085681282455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.711205872032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.140730939578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.946871811547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235665939515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.954556087735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007684276188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955650760328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001094672593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955706362634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055602307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955716833308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010470673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955717789715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000956407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955732531095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014741379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955732596844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955732704535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955732786895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955732827497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955732829292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955732829298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955732829334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-570.955732829337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-570.955732829</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.680823561146e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.678044844783e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.646593178085e+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=65943019.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88144 IEndB=       88144 NGot=   939524096 MDV=   875302478</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302478 LenY=   875279537</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=  11325 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523712 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=65861814.</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= 11325 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 6.64D-15 1.39D-09 XBig12= 4.47D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 6.64D-15 1.39D-09 XBig12= 4.38D+02 6.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 6.64D-15 1.39D-09 XBig12= 1.71D+00 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 6.64D-15 1.39D-09 XBig12= 1.21D-03 5.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 6.64D-15 1.39D-09 XBig12= 1.87D-07 9.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 6.64D-15 1.39D-09 XBig12= 1.80D-11 7.88D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.64D-15 1.39D-09 XBig12= 3.55D-15 8.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 337 with 72 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 128.86 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">202.821 14.430 82.972 -0.048 0.041 100.774</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">370.976 34.288 141.851 -0.151 0.121 196.697</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">PT815.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-27T15:59:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.82650 -14.07464 -14.02721 -9.98800 -9.96395 -9.95964 -9.93060 -9.92146 -9.92140 -9.92137 -9.92030 -9.92026 -9.91832 -1.00592 -0.85213 -0.82453 -0.78989 -0.71455 -0.68877 -0.68207 -0.63435 -0.58831 -0.56105 -0.53849 -0.48286 -0.47107 -0.44237 -0.44125 -0.41983 -0.41204 -0.39272 -0.38912 -0.38234 -0.38169 -0.35579 -0.34015 -0.33521 -0.31746 -0.31700 -0.31056 -0.30715 -0.30592 -0.25206 -0.24104 -0.24020 -0.22961</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.09977 -0.06424 -0.05131 -0.03063 0.03340 0.04594 0.06918 0.08615 0.08762 0.09691 0.10450 0.11896 0.12139 0.12722 0.14110 0.14551 0.15364 0.15475 0.16180 0.18031 0.19171 0.20938 0.21571 0.23419 0.24198 0.25092 0.25383 0.26607 0.27274 0.28405 0.28981 0.29433 0.31296 0.32018 0.33217 0.34245 0.34622 0.34801 0.35600 0.36157 0.37309 0.38784 0.38808 0.39003 0.39659 0.41587 0.42349 0.44622 0.44909 0.46015 0.48216 0.48633 0.49874 0.52876 0.56677 0.57751 0.58781 0.59678 0.61398 0.61531 0.63228 0.66141 0.66732 0.71915 0.72657 0.79994 0.80039 0.83244 0.83883 0.86252 0.88538 0.90277 0.90864 0.96879 0.97580 1.00074 1.01883 1.05851 1.06538 1.09334 1.09505 1.11549 1.15220 1.21684 1.24905 1.28798 1.28915 1.33905 1.36963 1.47336 1.70058 22.29416 22.34122 22.50792 22.53843 22.58073 22.59260 22.62566 22.64072 22.65338 22.76174 31.44503 31.47133 41.46968</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O N N C C 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="23">-0.247308 0.032789 -0.006656 0.438813 -0.423610 -0.372797 -0.372782 -0.222461 -0.222459 -0.228127 0.146884 -0.715176 -0.184482 0.224991 0.224991 0.235801 0.235806 0.231042 0.231041 0.233018 0.258549 0.258614 0.243521</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.247308 0.032789 -0.006656 0.438813 0.026371 -0.136996 -0.136977 0.008581 0.008582 0.004890 0.146884 0.045508 -0.184482</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.01885852e+00 6.80124864e-01 -1.99256618e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.02820996e+02 1.44300689e+01 8.29718428e+01 -4.78124413e-02 4.08186056e-02 1.00773705e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.6301 0.0006 0.0008 0.0009 5.0836 9.0797 12.7680 15.2762 25.0478</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">8.8394 12.5610 24.3179 54.6125 107.9997 125.0041 196.8815 205.9297 277.6163 311.6838 321.1372 403.3141 425.3764 457.5486 531.9659 557.6755 559.7949 610.3736 617.4557 702.0838 755.7505 791.1172 829.6108 854.6593 902.9870 911.3590 945.9150 958.6517 979.0504 990.9836 999.8281 1013.3533 1026.7659 1030.4847 1089.5565 1174.0868 1180.6472 1187.3644 1227.2017 1251.5937 1324.8445 1343.8699 1386.8247 1390.5830 1440.7787 1451.7921 1457.0631 1478.0285 1487.0980 1528.0173 1596.4375 1616.9295 2173.9006 2996.0275 3013.0845 3075.8713 3081.1006 3123.9849 3125.8650 3129.2628 3137.7984 3151.1301 3166.6891</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">2.1432 1.4133 3.8867 5.4307 4.6042 7.5755 3.9578 8.3012 5.5251 4.6216 2.2887 2.7991 7.1209 4.2191 5.5426 6.0652 4.7004 5.6467 6.3439 1.7728 2.1606 3.4220 4.2789 1.2468 3.7367 3.5263 2.4392 1.5960 1.3938 6.1771 1.3269 1.8277 2.1740 1.5053 1.5051 1.0561 1.0846 1.1120 2.4908 5.2780 1.2784 1.3568 8.9011 1.1934 2.1928 1.0454 1.1267 1.1043 2.4207 6.8422 6.1385 6.2046 12.6077 1.0367 1.0572 1.0969 1.1091 1.0855 1.0885 1.1008 1.0920 1.0963 1.1017</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0001 0.0001 0.0014 0.0095 0.0316 0.0697 0.0904 0.2074 0.2509 0.2645 0.1391 0.2683 0.7592 0.5204 0.9241 1.1114 0.8679 1.2395 1.4250 0.5149 0.7271 1.2618 1.7351 0.5366 1.7951 1.7256 1.2859 0.8642 0.7871 3.5741 0.7815 1.1058 1.3504 0.9418 1.0527 0.8578 0.8907 0.9237 2.2101 4.8713 1.3220 1.4437 10.0865 1.3596 2.6818 1.2981 1.4094 1.4214 3.1540 9.4125 9.2175 9.5576 35.1047 5.4829 5.6547 6.1141 6.2032 6.2416 6.2663 6.3509 6.3346 6.4139 6.5090</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.3378 0.2856 2.7996 0.6831 2.5607 3.8033 0.3612 4.1710 3.1276 3.9552 0.4685 0.0002 0.1646 2.2226 10.3259 5.8773 0.1507 24.8728 0.1081 56.2367 77.4686 5.1550 23.6088 0.0000 85.7995 259.6299 4.2425 1.8890 0.0166 1.0831 0.0381 39.0076 3.9983 4.1708 7.3290 0.0131 1.1150 0.7556 18.9613 19.7578 0.2698 63.5229 0.6862 26.0817 9.3503 19.9819 11.8227 8.9918 2.6978 13.7006 0.6617 0.6759 23.9833 4.7465 37.3687 7.0918 16.1145 4.5233 2.4469 11.0316 13.5498 37.1248 20.2224</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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