<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277968</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.89085"
                        y3="-0.05207"
                        z3="0.90003"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.12892"
                        y3="-0.44114"
                        z3="-1.08745"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.50027"
                        y3="-2.73385"
                        z3="0.15613"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.99684"
                        y3="-0.12001"
                        z3="0.07703"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.43074"
                        y3="-1.95852"
                        z3="0.58276"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.10641"
                        y3="1.58033"
                        z3="-0.12578"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.47233"
                        y3="0.0358"
                        z3="-0.69424"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.51618"
                        y3="1.01429"
                        z3="-1.43374"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.61074"
                        y3="0.26974"
                        z3="0.5768"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1545"
                        y3="2.04481"
                        z3="0.6545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.23015"
                        y3="0.99054"
                        z3="0.27198"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.47285"
                        y3="-0.73463"
                        z3="0.1705"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.87941"
                        y3="2.34854"
                        z3="-0.24484"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.11221"
                        y3="-0.59931"
                        z3="-1.32045"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.21311"
                        y3="0.51035"
                        z3="-2.08964"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.03585"
                        y3="1.76707"
                        z3="-2.03851"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6675"
                        y3="0.37982"
                        z3="1.68919"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.4532"
                        y3="3.05775"
                        z3="0.34011"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.98644"
                        y3="2.0921"
                        z3="1.74032"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.62497"
                        y3="0.45916"
                        z3="1.15121"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.0925"
                        y3="1.45354"
                        z3="-0.23174"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.26629"
                        y3="-3.65321"
                        z3="0.52661"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
               </bondArray>
               <formula concise="C7H10N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.0865</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/C7H10N2O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12/h4-5,7,10H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,7,6,12,9,5,4,3,1,2/E:(11,12)/CRV:6.3,8.2,11.1,12.1/rA:22O1O1ONN2CCCCCCC3HHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s4s6;s6;s7s10;s5s7s9;s6;s7;s8;s8;s9;s10;s10;s11;s11;s3;/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-6073.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=000277968.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 opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000277968</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">4 4 5 22 9 12 8 9 10 13 8 11 12 14 15 16 12 17 11 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.217 1.2151 1.3882 1.0184 1.5241 1.2921 1.5552 1.5702 1.5539 1.0963 1.5552 1.5554 1.5298 1.0977 1.1027 1.0966 1.5323 1.1193 1.554 1.1019 1.0998 1.1006 1.1008</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="44">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 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">5 1 1 2 3 8 8 8 9 9 10 8 8 8 11 11 12 6 6 6 7 7 15 4 4 4 6 6 12 6 6 6 11 11 18 7 7 7 10 10 20 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">22 2 9 9 12 9 10 13 10 13 13 11 12 14 12 14 14 7 15 16 15 16 16 6 12 17 12 17 17 11 18 19 18 19 19 10 20 21 20 21 21 7 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">102.4378 125.6571 115.5976 118.7288 113.9453 101.6007 101.9034 116.4848 106.5851 114.0167 114.661 102.0479 100.6012 116.8184 106.0396 115.1822 114.3265 94.3132 113.691 113.8085 113.6972 113.7535 107.404 111.0273 112.865 107.7531 101.6143 112.2646 111.3371 103.6087 110.5786 112.621 111.457 112.2091 106.4756 103.4204 112.0039 110.8296 112.2855 111.6878 106.7148 132.738 120.8772 106.3672</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">22 1 1 1 2 2 2 3 3 9 9 9 10 10 10 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 11 11 11 12 12 12 14 14 14 8 8 8 12 12 12 14 14 14 8 8 11 11 14 14 4 4 6 6 17 17 6 6 6 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">5 9 9 9 9 9 9 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">12 6 12 17 6 12 17 7 9 7 15 16 7 15 16 7 15 16 4 12 17 4 12 17 4 12 17 11 18 19 11 18 19 11 18 19 6 15 16 6 15 16 6 15 16 10 20 21 10 20 21 10 20 21 5 9 5 9 5 9 5 7 5 7 5 7 7 20 21 7 20 21 7 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">176.8789 113.5902 -133.07 -9.7278 -65.0125 48.3273 171.6695 0.2187 178.4645 55.3356 -62.9086 173.6818 -54.6064 -172.8505 63.7399 179.8414 61.5972 -61.8124 85.1737 -35.0906 -154.138 -168.5157 71.2199 -47.8274 -40.9746 -161.2389 79.7137 34.9441 -84.5881 156.4236 -71.1497 169.3181 50.3298 161.6911 42.1588 -76.8294 54.4874 172.7266 -63.9037 -54.6222 63.6169 -173.0134 -178.9702 -60.7311 62.6386 -34.5141 -155.64 85.3056 70.3837 -50.7423 -169.7967 -162.1127 76.7613 -42.2931 -146.6115 34.9577 107.4406 -70.9903 -20.5725 160.9966 62.3798 -118.963 -178.6587 -0.0014 -58.9523 119.705 -0.2677 120.6677 -119.4978 118.6614 -120.4032 -0.5687 -122.0232 -1.0878 118.7467</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4109 LenP2D= 14748.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 1.61D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 132</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.00114 0.00373 0.00576 0.01283 0.01483 0.01661 0.02242 0.02788 0.03294 0.03811 0.03890 0.04246 0.04322 0.04863 0.05095 0.05179 0.05313 0.05427 0.05707 0.05822 0.06101 0.06481 0.06725 0.06847 0.07293 0.07478 0.08857 0.09668 0.10077 0.11938 0.12439 0.16983 0.17020 0.22466 0.23627 0.24374 0.24600 0.24893 0.24963 0.25466 0.25848 0.27344 0.28150 0.28441 0.30006 0.30255 0.31966 0.33470 0.33478 0.33596 0.33635 0.33744 0.33968 0.34071 0.34124 0.44850 0.45478 0.72779 0.77312 0.96648</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.09330618D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00140503 0.00000210 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000325 0.00000274 0.00000274</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">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 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">2.42940 2.42788 2.77549 1.87562 2.91732 2.46780 2.94553 2.95786 2.95584 2.07984 2.94646 2.96575 2.87679 2.07405 2.08102 2.08548 2.89002 2.07979 2.97586 2.08575 2.08724 2.08362 2.08709 1.78231 2.18038 2.02564 2.07626 1.92670 1.77704 1.77957 2.05156 1.85556 1.97772 1.99558 1.76585 1.75914 2.06348 1.84166 2.00531 1.99422 1.65363 1.98624 1.96032 1.97964 1.95923 1.91429 1.92475 1.97663 1.82019 1.76233 1.98356 2.00121 1.80824 1.91693 1.95640 1.94474 1.96464 1.87362 1.79597 1.95665 1.91129 1.97272 1.94403 1.88275 2.30662 2.09372 1.88055 3.08838 1.65425 -2.66870 -0.48154 -1.44402 0.51621 2.70337 0.04197 3.10084 0.96296 -1.10010 2.99482 -0.95231 -3.01537 1.07955 3.13441 1.07135 -1.11691 1.45586 -0.63896 -2.79081 -2.97078 1.21758 -0.93427 -0.76427 -2.85909 1.27225 0.57309 -1.50615 2.69583 -1.28164 2.92231 0.84111 2.80584 0.72660 -1.35460 0.97917 3.04758 -1.05359 -0.91240 1.15601 -2.94516 -3.09832 -1.02991 1.15210 -0.64523 -2.77017 1.42396 1.18128 -0.94366 -3.03272 -2.88887 1.26937 -0.81968 -2.66054 0.55628 1.79120 -1.27516 -0.42856 2.78826 1.19662 -2.00932 -3.02919 0.04805 -0.88956 2.18768 0.04397 2.15799 -2.00216 2.10399 -2.06518 0.05786 -2.07324 0.04078 2.16382</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">0.00093 0.00023 -0.00057 -0.00027 0.00047 0.00023 -0.00009 0.00005 0.00000 0.00000 -0.00002 0.00010 0.00006 -0.00003 0.00010 0.00007 -0.00030 -0.00005 0.00006 0.00002 0.00008 0.00005 0.00004 0.00004 0.00008 -0.00009 0.00001 -0.00015 -0.00005 0.00002 0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00005 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00014 0.00011 -0.00001 0.00005 0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00006 -0.00001 0.00005 0.00001 0.00003 -0.00002 -0.00006 0.00004 0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00007 0.00008 0.00004 0.00013 0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00001 -0.00006 -0.00004 -0.00003 0.00004 -0.00004 -0.00004 0.00006 -0.00002 -0.00002 0.00007 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00006 -0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00005 -0.00003 0.00005 -0.00003 0.00003 -0.00005 0.00006 0.00012 -0.00003 0.00004 0.00003 0.00009 0.00004 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00001 -0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">0.00030 0.00026 -0.00014 -0.00034 0.00027 0.00012 -0.00012 -0.00016 0.00013 0.00005 0.00009 0.00003 -0.00008 0.00000 0.00007 0.00008 0.00009 -0.00017 0.00011 0.00003 0.00007 0.00006 0.00004 0.00048 0.00008 0.00017 -0.00028 0.00026 -0.00047 0.00017 -0.00011 0.00037 -0.00005 0.00010 0.00027 -0.00020 -0.00004 -0.00013 -0.00002 0.00011 0.00006 -0.00020 -0.00002 -0.00004 0.00015 0.00005 -0.00008 -0.00001 0.00011 0.00002 -0.00003 -0.00002 0.00007 -0.00015 0.00014 -0.00011 0.00009 -0.00004 -0.00008 -0.00007 0.00013 -0.00010 0.00017 -0.00004 -0.00002 0.00010 -0.00002 -0.00033 0.00564 0.00561 0.00566 0.00654 0.00651 0.00656 -0.00100 0.00100 0.00067 0.00075 0.00087 0.00037 0.00045 0.00056 0.00017 0.00025 0.00037 -0.00093 -0.00089 -0.00087 -0.00080 -0.00077 -0.00075 -0.00043 -0.00039 -0.00037 -0.00015 0.00001 0.00008 0.00019 0.00034 0.00041 -0.00010 0.00005 0.00012 -0.00030 -0.00052 -0.00035 -0.00018 -0.00039 -0.00023 -0.00014 -0.00035 -0.00019 0.00023 0.00043 0.00044 0.00007 0.00028 0.00028 0.00009 0.00030 0.00030 0.00127 -0.00055 0.00109 -0.00073 0.00114 -0.00068 -0.00060 0.00096 -0.00069 0.00087 -0.00072 0.00084 -0.00003 -0.00021 -0.00021 -0.00021 -0.00040 -0.00040 -0.00028 -0.00047 -0.00047</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">0.00070 -0.00001 -0.00104 -0.00041 0.00144 0.00031 -0.00013 0.00047 -0.00022 -0.00002 -0.00011 0.00039 0.00033 -0.00010 0.00021 0.00016 -0.00144 -0.00004 0.00035 0.00005 0.00023 0.00011 0.00011 0.00005 0.00002 -0.00056 0.00049 -0.00053 0.00035 -0.00046 0.00047 0.00021 -0.00107 0.00053 -0.00074 0.00069 -0.00020 0.00001 0.00002 0.00021 -0.00008 0.00034 0.00001 0.00002 0.00013 -0.00036 -0.00095 0.00109 -0.00097 0.00021 0.00061 0.00007 -0.00007 -0.00059 0.00055 -0.00034 0.00036 0.00007 -0.00019 -0.00045 0.00056 0.00006 0.00006 -0.00002 -0.00014 0.00014 0.00009 -0.00164 -0.00379 -0.00349 -0.00342 -0.00265 -0.00235 -0.00228 0.00098 0.00248 -0.00092 -0.00101 -0.00081 -0.00112 -0.00121 -0.00101 -0.00174 -0.00183 -0.00163 0.00090 -0.00005 -0.00058 0.00059 -0.00036 -0.00089 0.00070 -0.00025 -0.00078 0.00034 0.00107 0.00103 0.00007 0.00079 0.00076 0.00093 0.00165 0.00162 0.00116 0.00151 0.00114 0.00115 0.00150 0.00114 0.00046 0.00081 0.00045 -0.00077 -0.00048 -0.00054 -0.00027 0.00001 -0.00005 0.00003 0.00031 0.00025 0.00036 -0.00101 0.00092 -0.00045 0.00074 -0.00063 -0.00001 0.00115 -0.00052 0.00064 0.00040 0.00156 0.00028 -0.00035 -0.00030 -0.00062 -0.00126 -0.00120 -0.00053 -0.00117 -0.00111</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">0.00100 0.00025 -0.00118 -0.00074 0.00171 0.00043 -0.00024 0.00031 -0.00009 0.00003 -0.00002 0.00043 0.00024 -0.00011 0.00028 0.00024 -0.00135 -0.00020 0.00046 0.00008 0.00030 0.00017 0.00015 0.00053 0.00010 -0.00040 0.00021 -0.00027 -0.00013 -0.00029 0.00036 0.00058 -0.00112 0.00063 -0.00048 0.00049 -0.00024 -0.00012 0.00001 0.00031 -0.00002 0.00014 -0.00001 -0.00002 0.00028 -0.00031 -0.00103 0.00108 -0.00087 0.00023 0.00057 0.00005 0.00000 -0.00074 0.00068 -0.00045 0.00045 0.00002 -0.00027 -0.00052 0.00070 -0.00005 0.00023 -0.00006 -0.00014 0.00026 0.00007 -0.00197 0.00185 0.00212 0.00224 0.00389 0.00416 0.00428 -0.00003 0.00348 -0.00025 -0.00026 0.00005 -0.00075 -0.00076 -0.00044 -0.00157 -0.00158 -0.00126 -0.00003 -0.00094 -0.00146 -0.00021 -0.00113 -0.00164 0.00027 -0.00064 -0.00115 0.00019 0.00107 0.00110 0.00026 0.00114 0.00117 0.00083 0.00171 0.00174 0.00085 0.00099 0.00079 0.00097 0.00111 0.00091 0.00032 0.00046 0.00026 -0.00054 -0.00005 -0.00010 -0.00021 0.00029 0.00023 0.00011 0.00061 0.00055 0.00163 -0.00156 0.00201 -0.00118 0.00188 -0.00132 -0.00060 0.00211 -0.00120 0.00151 -0.00032 0.00239 0.00026 -0.00057 -0.00051 -0.00084 -0.00166 -0.00160 -0.00081 -0.00164 -0.00158</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">2.43041 2.42813 2.77431 1.87488 2.91902 2.46823 2.94528 2.95817 2.95575 2.07986 2.94645 2.96617 2.87704 2.07394 2.08129 2.08572 2.88866 2.07959 2.97632 2.08583 2.08754 2.08378 2.08724 1.78284 2.18048 2.02525 2.07647 1.92643 1.77691 1.77928 2.05193 1.85614 1.97660 1.99622 1.76537 1.75963 2.06324 1.84154 2.00532 1.99453 1.65362 1.98637 1.96031 1.97961 1.95951 1.91398 1.92372 1.97771 1.81932 1.76256 1.98413 2.00126 1.80824 1.91619 1.95708 1.94429 1.96509 1.87364 1.79570 1.95613 1.91198 1.97267 1.94427 1.88268 2.30648 2.09398 1.88062 3.08641 1.65611 -2.66658 -0.47931 -1.44012 0.52037 2.70765 0.04195 3.10432 0.96271 -1.10036 2.99488 -0.95306 -3.01613 1.07911 3.13285 1.06977 -1.11817 1.45583 -0.63990 -2.79226 -2.97100 1.21645 -0.93591 -0.76399 -2.85973 1.27110 0.57328 -1.50508 2.69693 -1.28137 2.92345 0.84228 2.80667 0.72831 -1.35286 0.98002 3.04857 -1.05280 -0.91143 1.15712 -2.94425 -3.09800 -1.02945 1.15237 -0.64577 -2.77021 1.42386 1.18108 -0.94337 -3.03248 -2.88876 1.26998 -0.81913 -2.65891 0.55472 1.79322 -1.27634 -0.42669 2.78694 1.19602 -2.00721 -3.03039 0.04956 -0.88988 2.19007 0.04422 2.15742 -2.00267 2.10315 -2.06684 0.05626 -2.07405 0.03914 2.16224</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">0.000925 0.000118 0.007259 0.001405</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">-3.334812e-06</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 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">4 4 5 22 9 12 8 9 10 13 8 11 12 14 15 16 12 17 11 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2856 1.2848 1.4687 0.9925 1.5438 1.3059 1.5587 1.5652 1.5642 1.1006 1.5592 1.5694 1.5223 1.0975 1.1012 1.1036 1.5293 1.1006 1.5748 1.1037 1.1045 1.1026 1.1044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0009|-DE/DX =    0.0002|-DE/DX =   -0.0006|-DE/DX =   -0.0003|-DE/DX =    0.0005|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">5 1 1 2 3 8 8 8 9 9 10 8 8 8 11 11 12 6 6 6 7 7 15 4 4 4 6 6 12 6 6 6 11 11 18 7 7 7 10 10 20 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">22 2 9 9 12 9 10 13 10 13 13 11 12 14 12 14 14 7 15 16 15 16 16 6 12 17 12 17 17 11 18 19 18 19 19 10 20 21 20 21 21 7 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">102.1186 124.9265 116.0609 118.9611 110.3917 101.8169 101.9616 117.546 106.3155 113.3151 114.3385 101.1758 100.7912 118.2287 105.5193 114.8959 114.2602 94.7463 113.803 112.318 113.4248 112.2557 109.6807 110.2802 113.2527 104.289 100.974 113.6496 114.6607 103.6046 109.8323 112.0932 111.4256 112.5656 107.3502 102.9017 112.1081 109.5087 113.0284 111.385 107.8734 132.1594 119.9611 107.7473</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-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 =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">22 1 1 1 2 2 2 3 3 9 9 9 10 10 10 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 11 11 11 12 12 12 14 14 14 8 8 8 12 12 12 14 14 14 8 8 11 11 14 14 4 4 6 6 17 17 6 6 6 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">5 9 9 9 9 9 9 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">12 6 12 17 6 12 17 7 9 7 15 16 7 15 16 7 15 16 4 12 17 4 12 17 4 12 17 11 18 19 11 18 19 11 18 19 6 15 16 6 15 16 6 15 16 10 20 21 10 20 21 10 20 21 5 9 5 9 5 9 5 7 5 7 5 7 7 20 21 7 20 21 7 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">176.9512 94.7818 -152.9053 -27.5905 -82.736 29.5769 154.8917 2.4047 177.6652 55.1738 -63.031 171.5907 -54.5633 -172.768 61.8537 179.5887 61.3839 -63.9943 83.4147 -36.6098 -159.9014 -170.2134 69.7621 -53.5295 -43.7892 -163.8137 72.8947 32.8355 -86.2962 154.4595 -73.4323 167.4361 48.1918 160.763 41.6313 -77.613 56.1023 174.6135 -60.3661 -52.2767 66.2345 -168.7451 -177.5209 -59.0097 66.0107 -36.9687 -158.7189 81.5871 67.6824 -54.0678 -173.7618 -165.5201 72.7297 -46.9644 -152.4378 31.8727 102.6285 -73.0611 -24.5549 159.7555 68.5614 -115.1258 -173.5598 2.753 -50.9681 125.3447 2.5191 123.6435 -114.7152 120.5497 -118.3259 3.3154 -118.788 2.3365</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</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="2.890849"
                                 y3="-0.052071"
                                 z3="0.900026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.128918"
                                 y3="-0.441141"
                                 z3="-1.087447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.500271"
                                 y3="-2.733847"
                                 z3="0.156133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.996836"
                                 y3="-0.120007"
                                 z3="0.077034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.430742"
                                 y3="-1.95852"
                                 z3="0.582757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.106413"
                                 y3="1.580334"
                                 z3="-0.125775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.472327"
                                 y3="0.035801"
                                 z3="-0.694239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.516175"
                                 y3="1.014294"
                                 z3="-1.433744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.610736"
                                 y3="0.269736"
                                 z3="0.576799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.154501"
                                 y3="2.044811"
                                 z3="0.654503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.230152"
                                 y3="0.990543"
                                 z3="0.271979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.472845"
                                 y3="-0.734633"
                                 z3="0.170504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.879407"
                                 y3="2.348538"
                                 z3="-0.24484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.112209"
                                 y3="-0.599308"
                                 z3="-1.320451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.213107"
                                 y3="0.510348"
                                 z3="-2.089638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.035853"
                                 y3="1.76707"
                                 z3="-2.038509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.667503"
                                 y3="0.379819"
                                 z3="1.689194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.453198"
                                 y3="3.057751"
                                 z3="0.34011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.98644"
                                 y3="2.092099"
                                 z3="1.740318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.62497"
                                 y3="0.459159"
                                 z3="1.151213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.092501"
                                 y3="1.453538"
                                 z3="-0.23174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.266286"
                                 y3="-3.653213"
                                 z3="0.526611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                        </bondArray>
                        <formula concise="C7H10N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.0865</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12/h4-5,7,10H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,7,6,12,9,5,4,3,1,2/E:(11,12)/CRV:6.3,8.2,11.1,12.1/rA:22O1O1ONN2CCCCCCC3HHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s4s6;s6;s7s10;s5s7s9;s6;s7;s8;s8;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.163784 0.000000 5.198772 4.469229 0.000000 1.217042 1.215150 4.366712 0.000000 3.842938 3.412313 1.388176 3.086911 0.000000 3.386753 3.016902 4.612273 2.550684 3.648841 0.000000 4.646150 3.653909 2.897389 3.557278 2.587071 2.280604 0.000000 4.265141 3.038870 4.188641 3.143933 3.593216 1.555249 1.555167 0.000000 2.325285 2.362189 3.695243 1.524119 2.459642 1.570229 2.451411 2.422102 0.000000 4.563119 4.471598 4.817001 3.866631 4.068861 1.553859 2.440541 2.414581 2.504594 0.000000 5.263662 4.785316 3.797002 4.374786 3.468635 2.442457 1.555445 2.418217 2.946714 1.553973 0.000000 3.508922 2.904780 2.247814 2.546728 1.292140 2.404661 1.529808 2.373654 1.532312 2.902450 2.464682 0.000000 3.334598 3.170737 5.626214 2.728730 4.577352 1.096282 3.328868 2.267454 2.251376 2.244515 3.432289 3.392203 0.000000 5.500961 4.250467 2.666651 4.366571 2.880449 3.331722 1.097704 2.272415 3.430630 3.436424 2.253302 2.220084 4.335493 0.000000 4.052741 2.362213 4.301622 2.876370 3.694800 2.238976 2.238978 1.102729 2.706638 3.428591 3.431812 2.669972 2.688155 2.688881 0.000000 5.230989 3.974480 5.028955 4.151359 4.595347 2.235664 2.234919 1.096575 3.434108 2.709895 2.714351 3.384558 2.687671 2.697016 1.772531 0.000000 2.398454 3.243369 4.091997 2.148491 2.810369 2.247258 3.221486 3.399470 1.119269 2.676281 3.282969 2.202003 2.767895 4.212298 3.808292 4.326853 0.000000 5.371708 5.206892 5.794711 4.697881 5.125160 2.198226 3.194124 2.863614 3.476906 1.101867 2.209445 3.920719 2.507229 4.070115 3.894805 2.738223 3.672699 0.000000 4.509648 4.911111 5.105234 4.069381 4.249266 2.222281 3.223587 3.384890 2.688076 1.099761 2.217265 3.273914 2.736421 4.228396 4.313863 3.793102 2.381185 1.763783 0.000000 5.545152 5.331190 3.528515 4.780208 3.314053 3.216859 2.216644 3.381892 3.291751 2.218849 1.100592 2.649259 4.218931 2.737225 4.308180 3.796084 3.337079 2.963717 2.387115 0.000000 6.272817 5.620076 4.496647 5.335985 4.403465 3.203179 2.202010 2.876666 3.971031 2.211532 1.100792 3.436930 4.071517 2.521991 3.907485 2.755452 4.356660 2.363858 2.955041 1.766333 0.000000 5.512661 4.944694 1.018448 4.830490 1.890310 5.449764 3.891240 5.117742 4.349168 5.700555 4.749563 3.045401 6.420292 3.667909 5.135037 6.001034 4.621308 6.716156 5.878776 4.375815 5.476227 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1956083 0.9433093 0.6572810</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-9.96876 -9.95358 -9.93272 -9.92341 -9.91154 -9.90921 -9.90513 -1.17286 -1.02448 -1.00416 -0.84376 -0.78739 -0.73329 -0.66657 -0.65112 -0.59611 -0.54217 -0.52928 -0.50358 -0.49564 -0.48367 -0.47188 -0.45143 -0.44189 -0.41938 -0.41241 -0.39212 -0.36619 -0.35444 -0.32813 -0.32663 -0.32068 -0.31636 -0.31374 -0.29545 -0.27712 -0.25397 -0.24233 -0.23051 -0.22405</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <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">5   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13261 0.85892 0.98360 0.91144 1.14001 1.05797 1.14934 0.28584 0.35267 0.30810 1.13259 0.85891 0.98191 0.90695 1.36654 1.03949 0.94620 0.43170 0.33678 0.18301 1.13247 0.85926 0.96150 0.93703 1.11604 1.00030 1.27866 0.37978 0.25151 0.48681 1.15955 0.83054 0.90848 0.53841 1.02550 0.97465 0.96821 0.15725 0.27021 0.02605 1.16003 0.82992 0.91818 0.76982 0.91427 0.95335 0.95641 0.13390 0.11746 0.26300 1.17437 0.81409 0.72667 0.59104 0.89306 0.86352 0.84777 0.14009 0.12612 0.00931 1.17432 0.81407 0.72476 0.61944 0.87848 0.88096 0.86500 0.09141 0.09967 0.11246 1.17430 0.81417 0.72299 0.65204 0.89054 0.88539 0.88544 0.19950 0.19027 0.10677 1.17440 0.81389 0.73780 0.64321 0.76494 0.88277 0.93665 0.01964 0.06969 0.17723 1.17429 0.81423 0.72325 0.62812 0.84286 0.90419 0.91422 0.08577 0.18101 0.20503 1.17430 0.81422 0.72474 0.62781 0.89245 0.86459 0.90074 0.15682 0.12949 0.18038 1.17439 0.81397 0.76302 0.36760 0.86744 0.86821 0.82373 0.08680 -0.00208 0.15497 0.51808 0.21079 0.51455 0.19888 0.50945 0.20471 0.51613 0.24951 0.50290 0.21927 0.51575 0.24387 0.51700 0.25583 0.51632 0.24978 0.51661 0.23674 0.46937 0.14644</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0901 1.4165 0.4730</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3542</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.6281 -58.9044 -70.8848</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0306 -0.6500 -2.2790</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.4890 11.2347 -0.7457 2.0306 -0.6500 -2.2790</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.8083 -50.9258 0.3860 -5.5026 5.1656 -4.9828 -4.0397 -0.0236 6.5672 2.4061</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1209.0645 -628.4452 -315.0122 19.8180 -23.7552 79.8616 -22.7218 -8.4029 22.5112 -313.9729 -253.3965 -197.9069 -4.7940 -15.7862 11.6907</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="3.031237"
                                 y3="0.318436"
                                 z3="0.731619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.116299"
                                 y3="-0.734073"
                                 z3="-1.071092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.60976"
                                 y3="-2.69072"
                                 z3="0.167839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.029466"
                                 y3="-0.095821"
                                 z3="0.040552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.447665"
                                 y3="-1.937547"
                                 z3="0.657142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.110364"
                                 y3="1.579845"
                                 z3="-0.091602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.440366"
                                 y3="0.011792"
                                 z3="-0.72351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.492074"
                                 y3="1.033893"
                                 z3="-1.421478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.632044"
                                 y3="0.268853"
                                 z3="0.585964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.173165"
                                 y3="2.001208"
                                 z3="0.696824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.253982"
                                 y3="0.954737"
                                 z3="0.231434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.455147"
                                 y3="-0.724512"
                                 z3="0.173541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.876327"
                                 y3="2.366754"
                                 z3="-0.165069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.051936"
                                 y3="-0.644521"
                                 z3="-1.355832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.249495"
                                 y3="0.561123"
                                 z3="-2.084248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.048408"
                                 y3="1.807473"
                                 z3="-1.978229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.78042"
                                 y3="0.36234"
                                 z3="1.67248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.462164"
                                 y3="3.029718"
                                 z3="0.419567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.012742"
                                 y3="1.987381"
                                 z3="1.789545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.709341"
                                 y3="0.402874"
                                 z3="1.070378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.067417"
                                 y3="1.441057"
                                 z3="-0.335673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.456187"
                                 y3="-3.589189"
                                 z3="0.560645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                        </bondArray>
                        <formula concise="C7H10N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.0865</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12/h4-5,7,10H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,7,6,12,9,5,4,3,1,2/E:(11,12)/CRV:6.3,8.2,11.1,12.1/rA:22O1O1ONN2CCCCCCC3HHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s4s6;s6;s7s10;s5s7s9;s6;s7;s8;s8;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.279178 0.000000 5.559831 4.387133 0.000000 1.285584 1.284779 4.471428 0.000000 4.147019 3.317990 1.468724 3.147748 0.000000 3.286388 3.215182 4.611276 2.551133 3.639240 0.000000 4.712395 3.650616 2.850749 3.554590 2.586808 2.294093 0.000000 4.190635 3.170502 4.200940 3.126012 3.626581 1.558706 1.559202 0.000000 2.404121 2.440226 3.736253 1.543778 2.457446 1.565231 2.464891 2.424613 0.000000 4.528789 4.629024 4.741797 3.883951 4.005212 1.564164 2.458968 2.426270 2.504422 0.000000 5.346832 4.862922 3.702489 4.414526 3.436469 2.466829 1.569406 2.417168 2.987521 1.574756 0.000000 3.681585 2.856841 2.280161 2.566368 1.305902 2.387503 1.522334 2.374329 1.529331 2.866867 2.461511 0.000000 3.105366 3.460280 5.645308 2.726956 4.577773 1.100601 3.350339 2.286395 2.241632 2.253198 3.456855 3.382811 0.000000 5.578833 4.178909 2.589213 4.348425 2.880566 3.349869 1.097540 2.292282 3.436360 3.462011 2.262269 2.212490 4.365824 0.000000 3.965614 2.487765 4.370722 2.848622 3.774203 2.242274 2.238080 1.101227 2.713263 3.439792 3.432887 2.692024 2.708591 2.698287 0.000000 5.118985 4.159053 5.015423 4.143829 4.618576 2.225742 2.225404 1.103587 3.430212 2.684959 2.657664 3.375355 2.702767 2.721529 1.802548 0.000000 2.439943 3.242511 4.159096 2.105520 2.797961 2.245724 3.285657 3.412154 1.100578 2.730254 3.411033 2.225914 2.720930 4.266929 3.799263 4.331362 0.000000 5.257289 5.403109 5.727877 4.701503 5.075370 2.199152 3.227225 2.883373 3.469261 1.103732 2.228883 3.894722 2.499972 4.123095 3.910604 2.722959 3.703226 0.000000 4.500928 5.037901 4.987082 4.080899 4.123919 2.228489 3.225098 3.389823 2.665946 1.104521 2.243823 3.205736 2.744635 4.230866 4.316680 3.772235 2.422786 1.779125 0.000000 5.751184 5.400494 3.404993 4.874990 3.280779 3.268974 2.231877 3.394672 3.378975 2.248121 1.102602 2.675201 4.270851 2.723180 4.327980 3.745077 3.541553 2.979818 2.430290 0.000000 6.292295 5.669475 4.410201 5.336831 4.389049 3.190160 2.200116 2.824384 3.988671 2.228903 1.104443 3.431172 4.054521 2.534080 3.851454 2.628431 4.472377 2.381401 3.006112 1.784103 0.000000 5.952792 4.855606 0.992535 4.962247 1.937614 5.440443 3.823135 5.121642 4.387008 5.599213 4.625161 3.059134 6.437433 3.563547 5.208637 5.977970 4.674737 6.620413 5.727562 4.215066 5.357501 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2108655 0.9093393 0.6414632</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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4110 LenP2D= 14712.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 1.59D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-606.703943579785</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.815622198377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111678618592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.995820746480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180198548102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.999528016400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003707269921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.002259553265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002731536865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.009993548767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007733995501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.010583763028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000590214262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.010608809578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025046550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.010610871769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002062190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.010668377670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057505901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.010667934023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000443647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.010668625453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000691429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.010668641424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.010668666019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.010668671530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.010668671737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.010668671746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.010668671749</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">-607.010668672</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">6.049756598442e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.922678201555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.594149218951e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   939524096 MDV=   890731638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731638 LenY=   890711597</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.60918014e+00 5.57288205e-01 1.86074882e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.072679539 0.005656297 0.065526987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008250405 -0.026230453 -0.093785721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023559902 -0.042145317 -0.003813055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064167552 0.016790113 0.031154148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033789931 0.010764807 0.018809991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001268673 -0.003426911 -0.002032954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090245 -0.008072611 -0.005512499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003173726 -0.003355031 -0.002736243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017278849 0.005580424 0.013589774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002672000 0.005909754 0.002946513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008781356 -0.002133952 0.002138184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003454236 0.019420654 -0.010878591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002944219 0.001611363 0.001124630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000950412 -0.000949660 0.000798790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000155903 -0.000962584 0.002577770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004928928 0.004692531 0.000851198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006105622 -0.001443631 -0.011578720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000575411 0.001243677 -0.001845132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001880894 -0.000074627 0.003276059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000711369 -0.001812783 0.001176942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001076417 0.000847460 -0.002717306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008185250 0.018090480 -0.009070767</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.093785721</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021511612</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-607.027644602925</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028640866404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000996263479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028644436402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003569998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028633629469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010806933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028646497270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012867801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028651074096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004576826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028653773472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002699376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028778378452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124604980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028778556337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028778554877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028778555618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028778558631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028778559014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028778559074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028778559073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-607.028778559</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.043476290087e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.905884919206e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.514839717207e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   939524096 MDV=   890731638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731638 LenY=   890711597</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-18.810907 -18.806375 -18.805652 -14.208393 -14.064642 -9.978007 -9.959940 -9.938574 -9.928147 -9.917800 -9.915316 -9.912416 -1.113776 -0.990546 -0.960429 -0.846432 -0.789662 -0.732958 -0.668433 -0.652288 -0.600362 -0.536896 -0.535837 -0.503668 -0.481245 -0.480197 -0.461541 -0.446952 -0.439648 -0.412651 -0.412165 -0.385392 -0.362473 -0.352768 -0.334578 -0.329747 -0.323801 -0.319038 -0.312210 -0.300404 -0.273128 -0.255773 -0.243572 -0.239798 -0.228082 -0.127772 -0.068511 0.003676 0.054778 0.062585 0.076632 0.087793 0.096495 0.103782 0.110915 0.113532 0.120825 0.132533 0.144943 0.148837 0.172858 0.176452 0.188188 0.197760 0.202657 0.222931 0.232801 0.243044 0.257081 0.266383 0.275102 0.285321 0.302420 0.315800 0.336271 0.358570 0.366758 0.380887 0.397857 0.410059 0.414500 0.424474 0.426427 0.431558 0.447852 0.467767 0.472730 0.513590 0.520113 0.528714 0.535222 0.546485 0.572941 0.593457 0.598932 0.625631 0.650110 0.665924 0.687141 0.718598 0.739920 0.758620 0.772395 0.801374 0.834000 0.854359 0.887183 0.933435 0.938263 0.964824 1.009309 1.034783 1.042272 1.059977 1.091084 1.129590 1.176434 1.191175 1.212184 1.242335 1.287762 1.339064 1.401785 1.417891 1.470270 1.569491 1.633195 1.719597 22.414059 22.553967 22.581247 22.602414 22.633183 22.646902 22.657483 31.288302 31.492365 41.426606 41.462579 41.539949</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">29.118507 29.116528 29.116626 22.047462 22.047415 15.955991 15.952873 15.958256 15.957330 15.958133 15.958147 15.956634 2.516096 2.481376 2.835502 1.613916 1.943977 1.748236 1.469227 1.609292 1.927454 1.449420 1.724453 1.918885 1.622227 1.499913 1.669618 1.450985 2.295070 1.767178 1.239037 1.579228 1.359094 1.627570 1.280953 1.402394 1.298037 1.372601 1.439609 1.306734 2.461064 2.318198 2.455307 2.127110 2.220151 2.802635 2.047148 2.640370 2.026786 2.065752 1.287021 1.851488 1.248205 1.342354 1.179923 1.504056 1.418728 1.344402 1.717617 1.545105 1.955589 1.584117 1.911596 1.679494 1.894672 1.648596 1.526940 1.775376 1.778489 1.584850 1.421594 1.537299 1.354638 2.007065 1.657290 2.040165 2.124116 2.104569 2.170165 2.035018 2.472866 2.549991 1.934117 2.219621 2.058897 1.672944 2.200840 2.076832 2.311371 2.041480 2.187573 2.203322 2.200893 2.384226 2.138431 2.135289 2.021990 2.184750 2.330497 2.499696 2.463609 2.240171 2.347200 2.372549 2.434877 3.214785 2.836101 2.993389 2.910823 2.937726 3.022985 3.008668 2.939321 2.928298 2.658675 2.968296 2.767292 2.926151 2.805317 2.785432 3.262678 3.110360 3.150492 3.285853 3.803791 4.669948 4.923443 5.316228 57.422451 57.419103 57.412212 57.414119 57.388908 57.366856 57.375684 80.070263 80.062325 105.852681 105.848982 105.839682</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.043476290087D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1049.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T22:23:57.000+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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N C C C C C C C H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">1.13277 0.85880 0.99257 0.93177 1.08649 1.05819 1.13991 0.28924 0.35865 0.35145 1.13277 0.85880 0.99241 0.93096 1.37582 0.99186 0.91742 0.45384 0.31329 0.22751 1.13253 0.85924 0.96538 0.93738 1.08882 1.01962 1.26436 0.39572 0.26880 0.49232 1.15976 0.83046 0.90693 0.61168 0.99450 0.94388 0.94528 0.14586 0.23840 0.10092 1.16024 0.82972 0.93029 0.82184 0.85768 0.94817 0.94727 0.14480 0.13731 0.26492 1.17438 0.81409 0.72706 0.59472 0.88982 0.86170 0.84668 0.13462 0.12942 0.00554 1.17433 0.81407 0.72560 0.62417 0.87459 0.88146 0.86468 0.08310 0.09021 0.11748 1.17431 0.81418 0.72266 0.65605 0.89092 0.88150 0.88299 0.21281 0.18380 0.10172 1.17443 0.81387 0.74104 0.64048 0.75503 0.88642 0.93641 0.01075 0.07235 0.17860 1.17432 0.81424 0.72233 0.63921 0.83490 0.90295 0.91001 0.08778 0.18042 0.19585 1.17433 0.81423 0.72451 0.63888 0.88457 0.86012 0.89696 0.15135 0.13773 0.18400 1.17443 0.81393 0.76821 0.36584 0.86279 0.86429 0.82091 0.07432 -0.01730 0.13948 0.51555 0.20981 0.51303 0.19513 0.51110 0.20782 0.51315 0.25540 0.50959 0.19775 0.51458 0.24733 0.51472 0.25844 0.51469 0.24822 0.51501 0.24084 0.48373 0.14184</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.199849 -0.194692 -0.424178 0.122337 -0.042238 -0.178035 -0.249681 -0.520941 -0.209394 -0.462012 -0.466684 0.133086 0.274645 0.291843 0.281084 0.231453 0.292659 0.238087 0.226835 0.237093 0.244150 0.374431</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.68512350e+00 6.85773536e-01 2.42346763e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2832 1.7431 0.6160</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6651</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.2303 -60.9722 -69.9636</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2760 0.0160 -3.1467</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.5083 9.7498 0.7584 1.2760 0.0160 -3.1467</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.3855 -45.0905 1.7984 -10.0432 -0.5594 -2.8577 -1.9087 -0.3023 7.1179 0.6003</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1275.2094 -646.1243 -307.9743 -7.8691 -12.2140 71.3670 -29.5614 0.5696 15.0449 -318.9578 -252.3145 -197.6828 -16.2733 -14.2668 6.0719</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">-607.0287786</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.672E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.27E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.8126396,7.2487581,0.5638815,0.948662,0.0119084,-2.3395235</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H10N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6851235 0.6857735 0.2423468</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="3.031237"
                        y3="0.31843564"
                        z3="0.73161909">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000680141 0.000343440 0.000518927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018772 -0.000066872 -0.000228551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000506696 0.000079588 0.000291655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000231277 -0.000367151 -0.000449057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000469404 -0.000515209 -0.000009788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000141101 0.000174558 -0.000152853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000112031 -0.000196789 -0.000076025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000035909 -0.000032022 0.000189995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000682336 -0.000237426 -0.000025452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000127526 -0.000061491 0.000037615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000132986 0.000145773 -0.000123355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000131686 0.000500127 0.000277421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000112285 -0.000095558 0.000023867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003177 0.000033189 0.000014408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000058917 -0.000063113 -0.000085351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004408 0.000042379 -0.000055974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000084554 -0.000029899 -0.000056633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019528 0.000015731 -0.000100974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004070 0.000075118 0.000070406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002130 -0.000033742 0.000021245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000051745 0.000041916 0.000012372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000075478 0.000247451 -0.000093900</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.11629902"
                        y3="-0.73407257"
                        z3="-1.07109178"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.60975966"
                        y3="-2.69072036"
                        z3="0.16783946"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.02946644"
                        y3="-0.09582102"
                        z3="0.04055214"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.44766513"
                        y3="-1.93754748"
                        z3="0.65714173"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.11036354"
                        y3="1.57984539"
                        z3="-0.09160162"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.44036615"
                        y3="0.01179162"
                        z3="-0.72350995"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.49207356"
                        y3="1.03389333"
                        z3="-1.42147751"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.63204449"
                        y3="0.26885291"
                        z3="0.58596403"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.17316524"
                        y3="2.00120837"
                        z3="0.69682414"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.25398236"
                        y3="0.95473673"
                        z3="0.23143355"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.45514738"
                        y3="-0.72451244"
                        z3="0.17354122"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.87632701"
                        y3="2.36675443"
                        z3="-0.16506947"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.05193569"
                        y3="-0.64452142"
                        z3="-1.35583164"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.24949493"
                        y3="0.56112344"
                        z3="-2.08424795"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.04840783"
                        y3="1.8074728"
                        z3="-1.97822903"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.78042012"
                        y3="0.36233998"
                        z3="1.67247981"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.46216403"
                        y3="3.02971831"
                        z3="0.41956704"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.01274187"
                        y3="1.9873807"
                        z3="1.78954496"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.70934057"
                        y3="0.40287404"
                        z3="1.07037778"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.06741696"
                        y3="1.4410572"
                        z3="-0.33567338"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.45618711"
                        y3="-3.58918858"
                        z3="0.56064538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.0865</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10N2O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12/h4-5,7,10H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,7,6,12,9,5,4,3,1,2/E:(11,12)/CRV:6.3,8.2,11.1,12.1/rA:22O1O1ONN2CCCCCCC3HHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s4s6;s6;s7s10;s5s7s9;s6;s7;s8;s8;s9;s10;s10;s11;s11;s3;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277968</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H10N2O3)]</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="3.03124"
                        y3="0.31844"
                        z3="0.73162"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.1163"
                        y3="-0.73407"
                        z3="-1.07109"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.60976"
                        y3="-2.69072"
                        z3="0.16784"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.02947"
                        y3="-0.09582"
                        z3="0.04055"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.44767"
                        y3="-1.93755"
                        z3="0.65714"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.11036"
                        y3="1.57985"
                        z3="-0.0916"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.44037"
                        y3="0.01179"
                        z3="-0.72351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.49207"
                        y3="1.03389"
                        z3="-1.42148"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.63204"
                        y3="0.26885"
                        z3="0.58596"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.17317"
                        y3="2.00121"
                        z3="0.69682"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.25398"
                        y3="0.95474"
                        z3="0.23143"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.45515"
                        y3="-0.72451"
                        z3="0.17354"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.87633"
                        y3="2.36675"
                        z3="-0.16507"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.05194"
                        y3="-0.64452"
                        z3="-1.35583"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.2495"
                        y3="0.56112"
                        z3="-2.08425"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.04841"
                        y3="1.80747"
                        z3="-1.97823"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.78042"
                        y3="0.36234"
                        z3="1.67248"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.46216"
                        y3="3.02972"
                        z3="0.41957"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.01274"
                        y3="1.98738"
                        z3="1.78955"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.70934"
                        y3="0.40287"
                        z3="1.07038"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.06742"
                        y3="1.44106"
                        z3="-0.33567"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.45619"
                        y3="-3.58919"
                        z3="0.56065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
               </bondArray>
               <formula concise="C7H10N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.0865</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/C7H10N2O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12/h4-5,7,10H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,7,6,12,9,5,4,3,1,2/E:(11,12)/CRV:6.3,8.2,11.1,12.1/rA:22O1O1ONN2CCCCCCC3HHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s4s6;s6;s7s10;s5s7s9;s6;s7;s8;s8;s9;s10;s10;s11;s11;s3;/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-6606.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=000277968-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">000277968</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000674 0.000242 0.028381 0.008562</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">-7.606205e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">743.0245507520</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.031237"
                                 y3="0.318436"
                                 z3="0.731619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.116299"
                                 y3="-0.734073"
                                 z3="-1.071092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.60976"
                                 y3="-2.69072"
                                 z3="0.167839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.029466"
                                 y3="-0.095821"
                                 z3="0.040552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.447665"
                                 y3="-1.937547"
                                 z3="0.657142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.110364"
                                 y3="1.579845"
                                 z3="-0.091602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.440366"
                                 y3="0.011792"
                                 z3="-0.72351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.492074"
                                 y3="1.033893"
                                 z3="-1.421478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.632044"
                                 y3="0.268853"
                                 z3="0.585964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.173165"
                                 y3="2.001208"
                                 z3="0.696824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.253982"
                                 y3="0.954737"
                                 z3="0.231434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.455147"
                                 y3="-0.724512"
                                 z3="0.173541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.876327"
                                 y3="2.366754"
                                 z3="-0.165069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.051936"
                                 y3="-0.644521"
                                 z3="-1.355832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.249495"
                                 y3="0.561123"
                                 z3="-2.084248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.048408"
                                 y3="1.807473"
                                 z3="-1.978229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.78042"
                                 y3="0.36234"
                                 z3="1.67248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.462164"
                                 y3="3.029718"
                                 z3="0.419567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.012742"
                                 y3="1.987381"
                                 z3="1.789545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.709341"
                                 y3="0.402874"
                                 z3="1.070378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.067417"
                                 y3="1.441057"
                                 z3="-0.335673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.456187"
                                 y3="-3.589189"
                                 z3="0.560645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                        </bondArray>
                        <formula concise="C7H10N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.0865</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12/h4-5,7,10H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,7,6,12,9,5,4,3,1,2/E:(11,12)/CRV:6.3,8.2,11.1,12.1/rA:22O1O1ONN2CCCCCCC3HHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s4s6;s6;s7s10;s5s7s9;s6;s7;s8;s8;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.279178 0.000000 5.559831 4.387133 0.000000 1.285585 1.284779 4.471428 0.000000 4.147019 3.317989 1.468725 3.147748 0.000000 3.286388 3.215182 4.611275 2.551132 3.639239 0.000000 4.712395 3.650616 2.850749 3.554589 2.586808 2.294093 0.000000 4.190635 3.170502 4.200939 3.126012 3.626581 1.558706 1.559201 0.000000 2.404122 2.440227 3.736253 1.543778 2.457446 1.565230 2.464891 2.424614 0.000000 4.528789 4.629024 4.741796 3.883950 4.005211 1.564164 2.458967 2.426270 2.504421 0.000000 5.346831 4.862922 3.702489 4.414525 3.436468 2.466829 1.569406 2.417168 2.987520 1.574755 0.000000 3.681585 2.856840 2.280162 2.566367 1.305902 2.387502 1.522334 2.374329 1.529330 2.866867 2.461511 0.000000 3.105365 3.460280 5.645308 2.726955 4.577772 1.100601 3.350339 2.286395 2.241632 2.253198 3.456854 3.382810 0.000000 5.578834 4.178909 2.589213 4.348425 2.880567 3.349869 1.097541 2.292281 3.436360 3.462011 2.262269 2.212491 4.365824 0.000000 3.965614 2.487765 4.370722 2.848622 3.774202 2.242273 2.238080 1.101227 2.713263 3.439792 3.432887 2.692023 2.708592 2.698287 0.000000 5.118985 4.159053 5.015423 4.143828 4.618576 2.225742 2.225404 1.103587 3.430212 2.684959 2.657664 3.375355 2.702767 2.721529 1.802548 0.000000 2.439943 3.242512 4.159096 2.105520 2.797961 2.245725 3.285657 3.412155 1.100578 2.730254 3.411033 2.225914 2.720930 4.266929 3.799263 4.331362 0.000000 5.257288 5.403109 5.727876 4.701503 5.075369 2.199152 3.227224 2.883373 3.469261 1.103732 2.228882 3.894721 2.499972 4.123094 3.910604 2.722958 3.703226 0.000000 4.500928 5.037902 4.987082 4.080899 4.123919 2.228490 3.225098 3.389823 2.665946 1.104521 2.243823 3.205736 2.744635 4.230866 4.316680 3.772235 2.422786 1.779125 0.000000 5.751185 5.400495 3.404993 4.874990 3.280779 3.268975 2.231877 3.394673 3.378975 2.248122 1.102602 2.675202 4.270851 2.723181 4.327981 3.745077 3.541554 2.979818 2.430290 0.000000 6.292295 5.669475 4.410201 5.336830 4.389049 3.190161 2.200116 2.824384 3.988670 2.228903 1.104443 3.431172 4.054521 2.534080 3.851455 2.628431 4.472377 2.381401 3.006112 1.784103 0.000000 5.952793 4.855606 0.992536 4.962247 1.937614 5.440443 3.823136 5.121642 4.387008 5.599213 4.625162 3.059135 6.437433 3.563547 5.208637 5.977970 4.674737 6.620413 5.727562 4.215067 5.357502 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H10N2O3</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="3.06735"
                                 y3="-0.116559"
                                 z3="-0.736758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.091214"
                                 y3="0.806427"
                                 z3="1.104412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.741685"
                                 y3="2.591647"
                                 z3="-0.065549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.042599"
                                 y3="0.210098"
                                 z3="-0.032551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.537268"
                                 y3="1.928037"
                                 z3="-0.58145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.224399"
                                 y3="-1.5785"
                                 z3="0.025281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.415628"
                                 y3="-0.130529"
                                 z3="0.71561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.409865"
                                 y3="-1.12329"
                                 z3="1.374377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.66924"
                                 y3="-0.212791"
                                 z3="-0.596733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.03177"
                                 y3="-2.041382"
                                 z3="-0.783661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.172136"
                                 y3="-1.079507"
                                 z3="-0.279463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.474352"
                                 y3="0.697903"
                                 z3="-0.147639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.034899"
                                 y3="-2.321799"
                                 z3="0.069067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.064917"
                                 y3="0.462696"
                                 z3="1.372195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.302363"
                                 y3="-0.63557"
                                 z3="2.05816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.920555"
                                 y3="-1.950036"
                                 z3="1.897438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.82364"
                                 y3="-0.25306"
                                 z3="-1.685683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.260498"
                                 y3="-3.095436"
                                 z3="-0.549397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.871598"
                                 y3="-1.973654"
                                 z3="-1.874406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.658272"
                                 y3="-0.521329"
                                 z3="-1.096679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.956251"
                                 y3="-1.635118"
                                 z3="0.264829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.640479"
                                 y3="3.512816"
                                 z3="-0.420983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                        </bondArray>
                        <formula concise="C7H10N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.0865</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12/h4-5,7,10H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,7,6,12,9,5,4,3,1,2/E:(11,12)/CRV:6.3,8.2,11.1,12.1/rA:22O1O1ONN2CCCCCCC3HHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s4s6;s6;s7s10;s5s7s9;s6;s7;s8;s8;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2108656 0.9093394 0.6414633</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4110 LenP2D= 14712.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 1.59D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-606.700508304153</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.813277598822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112769294669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.992054462941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178776864119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.579983852380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.412070610561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-606.989389669145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.409405816765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.020311212110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030921542965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.023999376110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003688164000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028588426283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004589050172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028698705971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110279689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028706069499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007363528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028749459431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043389931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028747861973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001597457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028749657749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001795775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028749707415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028749723024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028749726443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028749726548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028749726558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-607.028749726568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-607.028749727</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">6.043477434844e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.905885107095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.514840631325e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=50194231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79306 IEndB=       79306 NGot=   939524096 MDV=   890731406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731406 LenY=   890711365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523732 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=50121476.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 1.63D+02 7.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 1.07D+02 3.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 4.46D-01 6.45D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 2.99D-04 1.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 3.53D-08 2.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 2.98D-12 1.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 7.12D-16 2.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.71D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 318 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 96.64 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">102.336 -6.152 106.725 -5.418 1.678 80.856</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">179.729 -29.093 199.750 -32.769 21.012 180.372</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">PT830.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T22:27:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.81091 -18.80637 -18.80565 -14.20839 -14.06464 -9.97800 -9.95994 -9.93857 -9.92814 -9.91780 -9.91531 -9.91242 -1.11377 -0.99055 -0.96043 -0.84643 -0.78966 -0.73296 -0.66843 -0.65229 -0.60036 -0.53690 -0.53584 -0.50367 -0.48124 -0.48019 -0.46154 -0.44695 -0.43965 -0.41265 -0.41216 -0.38539 -0.36247 -0.35277 -0.33458 -0.32975 -0.32380 -0.31904 -0.31221 -0.30040 -0.27313 -0.25577 -0.24357 -0.23980 -0.22808</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.12777 -0.06851 0.00368 0.05478 0.06259 0.07663 0.08779 0.09650 0.10378 0.11092 0.11353 0.12082 0.13254 0.14494 0.14884 0.17286 0.17645 0.18819 0.19776 0.20266 0.22293 0.23280 0.24304 0.25708 0.26638 0.27510 0.28533 0.30242 0.31581 0.33628 0.35857 0.36676 0.38088 0.39786 0.41006 0.41451 0.42448 0.42642 0.43156 0.44785 0.46776 0.47273 0.51359 0.52011 0.52872 0.53523 0.54648 0.57293 0.59346 0.59892 0.62562 0.65011 0.66591 0.68714 0.71861 0.73991 0.75864 0.77240 0.80137 0.83400 0.85436 0.88719 0.93343 0.93826 0.96482 1.00932 1.03477 1.04227 1.05997 1.09108 1.12958 1.17643 1.19118 1.21218 1.24234 1.28776 1.33907 1.40178 1.41789 1.47027 1.56949 1.63319 1.71960 22.41406 22.55397 22.58125 22.60241 22.63319 22.64690 22.65749 31.28831 31.49237 41.42660 41.46258 41.53995</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.199871 -0.194690 -0.424193 0.122355 -0.042209 -0.177915 -0.249683 -0.521091 -0.209461 -0.462013 -0.466767 0.133196 0.274611 0.291843 0.281103 0.231478 0.292683 0.238093 0.226828 0.237104 0.244169 0.374429</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.199871 -0.194690 -0.049764 0.122355 -0.042209 0.096697 0.042161 -0.008511 0.083222 0.002908 0.014506 0.133196</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.64208182e+00 -7.72273395e-01 -2.75330298e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.02336044e+02 -6.15235076e+00 1.06725153e+02 -5.41800483e+00 1.67838800e+00 8.08560771e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-16.4178 -0.0008 -0.0007 -0.0004 6.0761 18.3995 36.5940 80.2761 117.5135</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">36.2892 80.1032 117.4781 173.0796 194.6878 235.7567 288.8579 307.3177 371.6881 432.1142 443.2964 465.9740 570.0877 619.0526 666.8250 677.6820 750.8780 780.1538 802.4033 830.9953 853.7915 881.5002 884.9670 892.3166 927.5955 948.9503 959.5804 968.0464 1035.6641 1048.9751 1093.7329 1110.8442 1144.1984 1176.0916 1193.3747 1203.0071 1213.8711 1224.5712 1254.4206 1266.7754 1270.9925 1289.0933 1298.4610 1307.8231 1328.7860 1424.0095 1468.6370 1473.0344 1489.1947 1648.4401 3010.3496 3022.4261 3032.6851 3068.0345 3085.7587 3092.2321 3092.7740 3109.2209 3122.2381 3557.0036</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">10.2834 4.6107 6.1638 5.4256 3.8157 2.5798 5.0670 4.8259 7.9910 1.8535 1.3364 4.2520 4.2141 6.4013 7.6221 4.1805 6.2215 3.8814 1.5228 5.2532 4.7835 2.7143 2.4040 3.4819 3.5574 2.4567 1.8664 1.7774 1.5331 1.7751 1.2820 1.1917 1.7736 1.5596 2.0973 1.8128 1.3964 1.9968 1.5450 1.6303 1.3476 1.5593 1.4756 1.5153 1.7064 4.3304 1.0802 1.1054 1.1117 8.8418 1.0592 1.0635 1.0611 1.1036 1.0892 1.0991 1.0934 1.1056 1.0911 1.0675</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0080 0.0174 0.0501 0.0958 0.0852 0.0845 0.2491 0.2685 0.6504 0.2039 0.1547 0.5440 0.8069 1.4454 1.9969 1.1312 2.0667 1.3919 0.5777 2.1373 2.0545 1.2427 1.1093 1.6335 1.8034 1.3034 1.0125 0.9813 0.9688 1.1508 0.9035 0.8664 1.3681 1.2710 1.7598 1.5457 1.2123 1.7642 1.4324 1.5414 1.2827 1.5267 1.4658 1.5270 1.7751 5.1737 1.3727 1.4131 1.4526 14.1559 5.6554 5.7237 5.7498 6.1204 6.1108 6.1920 6.1621 6.2975 6.2668 7.9580</array>
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         </module>
      </module>
   </module>
</module>
