<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078637</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.8444"
                        y3="-0.4294"
                        z3="0.7468"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7639"
                        y3="-2.6652"
                        z3="-0.0028"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.3733"
                        y3="-2.1858"
                        z3="-0.1488"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.2317"
                        y3="0.1495"
                        z3="-0.1680"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.8262"
                        y3="-1.8354"
                        z3="-0.0558"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.1286"
                        y3="0.5181"
                        z3="-0.0639"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2906"
                        y3="1.1067"
                        z3="-0.2266"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1346"
                        y3="-0.4467"
                        z3="-0.0090"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4581"
                        y3="1.8727"
                        z3="-0.0157"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.6343"
                        y3="0.4122"
                        z3="-0.3796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4700"
                        y3="-0.0568"
                        z3="0.0940"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7935"
                        y3="2.2624"
                        z3="0.0872"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.7994"
                        y3="1.2977"
                        z3="0.1421"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.3082"
                        y3="1.6973"
                        z3="0.6975"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.1593"
                        y3="1.7843"
                        z3="-1.0782"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.4739"
                        y3="-0.8318"
                        z3="-0.1778"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2881"
                        y3="2.6603"
                        z3="-0.0532"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.4436"
                        y3="1.1475"
                        z3="-0.4242"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.6601"
                        y3="-0.2045"
                        z3="-1.2841"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.2832"
                        y3="-0.7767"
                        z3="0.1396"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.0507"
                        y3="3.3169"
                        z3="0.1253"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.8390"
                        y3="1.6018"
                        z3="0.2224"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.7090"
                        y3="-0.8574"
                        z3="0.6253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 10 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.0972</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/C8H10N2O3/c11-6-5-9-7-3-1-2-4-8(7)10(12)13/h1-4,9,11H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,7,10,6,8,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23OO1O1NNC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s4;s5s6;s6;s1s7;s8;s9;s11s12;s7;s7;s4;s9;s10;s10;s11;s12;s13;s1;/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-12370.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=000078637.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078637</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 23 5 5 6 7 16 8 8 9 10 14 15 11 12 17 18 19 13 20 13 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4217 0.9724 1.2533 1.2531 1.4132 1.4286 1.0108 1.4233 1.395 1.3949 1.5203 1.0968 1.0962 1.395 1.3949 1.0856 1.0944 1.095 1.3948 1.087 1.3948 1.0861 1.0861</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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">10 6 6 7 2 2 3 4 4 8 4 4 4 10 10 14 5 5 6 6 6 12 1 1 1 7 7 18 8 8 13 9 9 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">23 7 16 16 3 8 8 8 9 9 10 14 15 14 15 15 6 11 11 12 17 17 7 18 19 18 19 19 13 20 20 13 21 21 12 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">107.0358 122.8013 118.9847 118.1946 122.29 118.8491 118.8609 121.1098 118.8948 119.9954 110.6809 109.7617 110.9318 108.4564 108.0632 108.8811 121.149 118.8531 119.9979 119.9988 122.7492 117.2519 108.7419 108.7081 108.516 110.5353 111.1754 109.1057 120.0035 122.2858 117.7108 120.0059 120.0365 119.9576 119.9985 120.0321 119.9694</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">23 23 23 7 7 16 16 6 6 6 16 16 16 2 2 3 3 4 4 9 9 4 4 8 8 4 4 4 14 14 14 15 15 15 5 5 6 6 6 6 17 17 8 8 20 20 9 9 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">10 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">7 18 19 8 9 8 9 10 14 15 10 14 15 6 11 6 11 5 11 5 11 12 17 12 17 1 18 19 1 18 19 1 18 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-179.8052 -59.4082 59.1367 -179.9891 -0.0078 -1.6209 178.3604 -178.2235 62.0947 -58.2746 3.396 -116.2858 123.345 179.9692 -0.012 -0.0437 179.9751 0.0045 179.9856 -179.9766 0.0045 -179.9906 -0.1017 -0.009 179.8798 -60.7373 -179.9981 58.6737 59.7255 -59.5354 179.1365 177.6097 58.3489 -62.9793 179.9813 -0.0098 -0.0002 -179.9913 0.0093 179.9679 -179.8856 0.0731 0.0004 -179.9936 179.992 -0.0021 -0.005 179.9891 -179.9636 0.0304</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">120</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4527 LenP2D= 15710.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 150 RedAO= T EigKep= 5.98D-04 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 120</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="63">0.00238 0.00502 0.00934 0.01399 0.01429 0.01822 0.01941 0.01990 0.02140 0.02156 0.02156 0.02157 0.02157 0.02158 0.04075 0.04776 0.05646 0.05774 0.06152 0.08954 0.09872 0.11130 0.12758 0.13453 0.14316 0.15832 0.15959 0.16003 0.16278 0.16575 0.21315 0.21825 0.22112 0.22287 0.22628 0.22870 0.24787 0.25356 0.27673 0.30438 0.34039 0.34137 0.34270 0.34430 0.35195 0.35255 0.35284 0.35400 0.38369 0.39194 0.41570 0.42213 0.43142 0.44349 0.45338 0.45986 0.46287 0.47298 0.50929 0.53062 0.67961 0.79998 0.81728</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.77008226D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00041476 0.00000029</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000116 0.00000113</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="110">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="110">2.77777 1.86855 2.44633 2.48488 2.59306 2.76584 1.95276 2.75042 2.73837 2.71807 2.89289 2.09840 2.09308 2.68487 2.64354 2.06593 2.09662 2.09800 2.64343 2.06581 2.69062 2.07098 2.06681 1.92923 2.17987 2.02838 2.06457 2.12334 2.08318 2.07667 2.13963 2.11458 2.02895 1.90881 1.94014 1.93355 1.90593 1.89214 1.88238 2.12883 2.03695 2.11740 2.12255 2.07812 2.08241 1.85139 1.94328 1.93954 1.90693 1.91562 1.90626 2.10675 2.05108 2.12536 2.11378 2.07941 2.08997 2.07686 2.10151 2.10480 2.95122 -1.25922 0.87006 -3.13204 0.01851 -0.14791 3.00264 -2.88218 1.29515 -0.79756 0.41987 -1.68598 2.50449 -3.09857 0.03934 0.04432 -3.10096 0.01777 -3.11997 -3.13237 0.01308 3.12094 -0.03685 -0.01224 3.11316 -1.02969 -3.12626 1.06711 1.09690 -0.99968 -3.08949 -3.13967 1.04694 -1.04287 3.14023 -0.00055 -0.00502 3.13739 0.00335 3.13776 -3.12201 0.01240 -0.00447 -3.13917 3.13627 0.00158 0.00537 3.14005 -3.12900 0.00568</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="110">-0.00003 -0.00002 0.00000 -0.00011 -0.00005 -0.00003 0.00004 -0.00005 -0.00006 0.00001 -0.00006 -0.00003 -0.00001 -0.00006 -0.00008 0.00001 -0.00002 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00005 -0.00008 0.00005 0.00003 0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00003 0.00006 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00006 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="110">-0.00003 0.00002 0.00008 -0.00015 -0.00015 -0.00003 0.00010 0.00005 0.00005 0.00009 -0.00014 -0.00007 0.00001 -0.00024 -0.00017 0.00003 -0.00007 -0.00009 -0.00001 0.00000 -0.00012 -0.00002 -0.00004 -0.00025 -0.00015 -0.00010 0.00028 -0.00015 -0.00008 0.00023 0.00019 0.00022 -0.00042 0.00011 -0.00011 -0.00005 0.00015 0.00003 -0.00013 -0.00026 -0.00012 0.00038 0.00013 -0.00031 0.00019 0.00010 -0.00011 -0.00009 0.00003 0.00011 -0.00003 -0.00011 -0.00032 0.00043 0.00013 -0.00010 -0.00002 -0.00011 0.00008 0.00002 -0.00050 -0.00047 -0.00065 -0.00004 -0.00017 0.00040 0.00028 0.00005 -0.00014 0.00013 -0.00037 -0.00055 -0.00029 0.00006 0.00001 -0.00022 -0.00026 -0.00037 -0.00032 -0.00025 -0.00020 0.00025 0.00035 0.00013 0.00023 0.00002 0.00008 0.00004 0.00005 0.00011 0.00006 -0.00001 0.00005 0.00001 0.00015 0.00014 0.00011 0.00009 0.00003 0.00009 -0.00006 -0.00001 0.00006 0.00006 0.00007 0.00007 -0.00013 -0.00013 -0.00018 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="110">0.00003 -0.00005 0.00001 -0.00011 -0.00003 -0.00004 -0.00002 0.00000 -0.00009 -0.00001 -0.00011 -0.00002 -0.00004 0.00007 -0.00003 0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00005 0.00002 -0.00007 0.00008 -0.00019 0.00021 -0.00002 0.00001 -0.00009 0.00008 0.00004 -0.00002 0.00003 -0.00007 0.00002 -0.00001 -0.00013 0.00016 -0.00002 -0.00007 0.00014 -0.00007 0.00007 -0.00002 0.00007 0.00003 -0.00012 -0.00003 -0.00002 -0.00004 0.00006 0.00004 -0.00002 -0.00002 0.00000 0.00009 -0.00008 -0.00148 -0.00141 -0.00142 -0.00025 -0.00027 -0.00003 -0.00004 0.00001 0.00008 0.00008 -0.00021 -0.00014 -0.00014 0.00016 0.00018 0.00000 0.00001 -0.00011 -0.00013 -0.00009 -0.00012 0.00013 0.00007 0.00011 0.00006 0.00005 0.00003 0.00012 0.00002 -0.00001 0.00008 -0.00002 -0.00005 0.00004 0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00005 0.00002 0.00000 0.00005 0.00006 0.00008 0.00009 -0.00005 -0.00006 -0.00003 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="110">-0.00001 -0.00002 0.00009 -0.00026 -0.00018 -0.00006 0.00008 0.00005 -0.00005 0.00008 -0.00025 -0.00009 -0.00003 -0.00018 -0.00019 0.00004 -0.00007 -0.00011 -0.00005 -0.00002 -0.00010 -0.00002 -0.00006 -0.00020 -0.00012 -0.00016 0.00036 -0.00034 0.00013 0.00021 0.00020 0.00013 -0.00034 0.00015 -0.00013 -0.00001 0.00008 0.00005 -0.00014 -0.00040 0.00004 0.00035 0.00005 -0.00017 0.00012 0.00017 -0.00014 -0.00001 0.00006 -0.00001 -0.00006 -0.00013 -0.00036 0.00049 0.00017 -0.00012 -0.00005 -0.00011 0.00017 -0.00006 -0.00198 -0.00188 -0.00207 -0.00029 -0.00043 0.00037 0.00023 0.00006 -0.00006 0.00021 -0.00058 -0.00070 -0.00043 0.00021 0.00019 -0.00022 -0.00025 -0.00048 -0.00045 -0.00034 -0.00032 0.00038 0.00042 0.00025 0.00029 0.00008 0.00011 0.00016 0.00007 0.00010 0.00014 -0.00003 0.00000 0.00005 0.00017 0.00013 0.00015 0.00010 0.00000 0.00003 -0.00004 -0.00001 0.00010 0.00012 0.00016 0.00017 -0.00018 -0.00019 -0.00021 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="110">2.77776 1.86852 2.44642 2.48462 2.59288 2.76578 1.95284 2.75047 2.73832 2.71816 2.89265 2.09831 2.09305 2.68470 2.64335 2.06596 2.09655 2.09789 2.64338 2.06579 2.69052 2.07096 2.06675 1.92903 2.17975 2.02822 2.06493 2.12300 2.08331 2.07688 2.13983 2.11472 2.02861 1.90896 1.94001 1.93354 1.90600 1.89219 1.88224 2.12844 2.03699 2.11775 2.12260 2.07794 2.08253 1.85156 1.94314 1.93952 1.90699 1.91561 1.90620 2.10662 2.05071 2.12585 2.11396 2.07929 2.08992 2.07675 2.10168 2.10473 2.94924 -1.26110 0.86799 -3.13233 0.01808 -0.14754 3.00287 -2.88212 1.29509 -0.79736 0.41929 -1.68668 2.50406 -3.09835 0.03953 0.04410 -3.10120 0.01729 -3.12042 -3.13271 0.01276 3.12132 -0.03643 -0.01199 3.11345 -1.02961 -3.12615 1.06726 1.09696 -0.99958 -3.08935 -3.13970 1.04695 -1.04282 3.14041 -0.00042 -0.00488 3.13748 0.00335 3.13780 -3.12206 0.01240 -0.00436 -3.13905 3.13643 0.00174 0.00519 3.13987 -3.12922 0.00546</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">0.000111 0.000029 0.001506 0.000415</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">-2.242763e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 23 5 5 6 7 16 8 8 9 10 14 15 11 12 17 18 19 13 20 13 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4699 0.9888 1.2945 1.3149 1.3722 1.4636 1.0334 1.4555 1.4491 1.4383 1.5309 1.1104 1.1076 1.4208 1.3989 1.0932 1.1095 1.1102 1.3988 1.0932 1.4238 1.0959 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">10 6 6 7 2 2 3 4 4 8 4 4 4 10 10 14 5 5 6 6 6 12 1 1 1 7 7 18 8 8 13 9 9 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">23 7 16 16 3 8 8 8 9 9 10 14 15 14 15 15 6 11 11 12 17 17 7 18 19 18 19 19 13 20 20 13 21 21 12 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">110.5368 124.8975 116.2175 118.291 121.6583 119.3572 118.9844 122.5915 121.1566 116.25 109.3666 111.1618 110.7845 109.2015 108.4116 107.8523 121.9732 116.7084 121.318 121.6131 119.0673 119.3131 106.0766 111.3416 111.1272 109.259 109.7567 109.2209 120.7078 117.5181 121.7741 121.111 119.1415 119.7463 118.9953 120.4075 120.596</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-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 =   -0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">23 23 23 7 7 16 16 6 6 6 16 16 16 2 2 3 3 4 4 9 9 4 4 8 8 4 4 4 14 14 14 15 15 15 5 5 6 6 6 6 17 17 8 8 20 20 9 9 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">10 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">7 18 19 8 9 8 9 10 14 15 10 14 15 6 11 6 11 5 11 5 11 12 17 12 17 1 18 19 1 18 19 1 18 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">169.0924 -72.1479 49.8506 -179.4526 1.0607 -8.4749 172.0384 -165.1365 74.2066 -45.6971 24.0571 -96.5998 143.4965 -177.5347 2.254 2.5395 -177.6718 1.0182 -178.7609 -179.4716 0.7493 178.8165 -2.1113 -0.7013 178.3709 -58.9969 -179.1215 61.1408 62.8475 -57.2772 -177.0148 -179.89 59.9853 -59.7523 179.922 -0.0312 -0.2878 179.759 0.1919 179.7807 -178.8781 0.7107 -0.256 -179.8609 179.6952 0.0902 0.3076 179.9117 -179.2787</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.8444"
                                 y3="-0.4294"
                                 z3="0.7468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.7639"
                                 y3="-2.6652"
                                 z3="-0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.3733"
                                 y3="-2.1858"
                                 z3="-0.1488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.2317"
                                 y3="0.1495"
                                 z3="-0.1680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.8262"
                                 y3="-1.8354"
                                 z3="-0.0558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.1286"
                                 y3="0.5181"
                                 z3="-0.0639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.2906"
                                 y3="1.1067"
                                 z3="-0.2266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1346"
                                 y3="-0.4467"
                                 z3="-0.0090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4581"
                                 y3="1.8727"
                                 z3="-0.0157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.6343"
                                 y3="0.4122"
                                 z3="-0.3796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.4700"
                                 y3="-0.0568"
                                 z3="0.0940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7935"
                                 y3="2.2624"
                                 z3="0.0872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.7994"
                                 y3="1.2977"
                                 z3="0.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.3082"
                                 y3="1.6973"
                                 z3="0.6975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.1593"
                                 y3="1.7843"
                                 z3="-1.0782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.4739"
                                 y3="-0.8318"
                                 z3="-0.1778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.2881"
                                 y3="2.6603"
                                 z3="-0.0532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.4436"
                                 y3="1.1475"
                                 z3="-0.4242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.6601"
                                 y3="-0.2045"
                                 z3="-1.2841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.2832"
                                 y3="-0.7767"
                                 z3="0.1396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.0507"
                                 y3="3.3169"
                                 z3="0.1253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.8390"
                                 y3="1.6018"
                                 z3="0.2224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.7090"
                                 y3="-0.8574"
                                 z3="0.6253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.0972</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2O3/c11-6-5-9-7-3-1-2-4-8(7)10(12)13/h1-4,9,11H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,7,10,6,8,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23OO1O1NNC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s4;s5s6;s6;s1s7;s8;s9;s11s12;s7;s7;s4;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1699788 0.5761008 0.3960300</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.97100 -9.95888 -9.95581 -9.94011 -9.92289 -9.92210 -9.91554 -9.91072 -1.13338 -0.96520 -0.96133 -0.87434 -0.80849 -0.74691 -0.71227 -0.67430 -0.63751 -0.59475 -0.55974 -0.54503 -0.49904 -0.48655 -0.47843 -0.47682 -0.45983 -0.44497 -0.43067 -0.41166 -0.40812 -0.39608 -0.38414 -0.35984 -0.35089 -0.34412 -0.32713 -0.29491 -0.27846 -0.25834 -0.24929 -0.24683 -0.23164 -0.22400 -0.19022</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.11316 -0.03829 -0.02593 0.02974 0.07450 0.08715 0.10076 0.10592 0.11011 0.12496 0.13012 0.13621 0.14790 0.15383 0.16318 0.17534 0.17990 0.19155 0.20175 0.22186 0.22886 0.24913 0.25862 0.26070 0.26692 0.27771 0.29581 0.30557 0.31406 0.32482 0.33245 0.34323 0.35116 0.35587 0.36785 0.37590 0.38819 0.38873 0.40622 0.41248 0.41921 0.42690 0.46177 0.48296 0.48984 0.51395 0.54689 0.55202 0.57756 0.58296 0.59852 0.60770 0.61029 0.63159 0.63786 0.64811 0.69512 0.71182 0.71988 0.72510 0.74662 0.78230 0.81283 0.83585 0.87558 0.90798 0.92095 0.93950 0.95532 0.96230 0.98571 0.99114 1.00785 1.02953 1.06300 1.09317 1.11776 1.13460 1.15775 1.19224 1.26102 1.28917 1.34542 1.39033 1.47053 1.52546 1.61536 1.67069 1.80152 22.25284 22.50271 22.53968 22.57236 22.60827 22.65878 22.68057 22.78522 31.36472 31.54512 41.47094 41.49165 41.60064</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="150">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-18.78157 -18.77594 -18.77026 -14.20134 -14.01516 -9.97100 -9.95888 -9.95581 -9.94011 -9.92289 -9.92210 -9.91554 -9.91072 -1.13338 -0.96520 -0.96133 -0.87434 -0.80849 -0.74691 -0.71227 -0.67430 -0.63751 -0.59475 -0.55974 -0.54503 -0.49904 -0.48655 -0.47843 -0.47682 -0.45983 -0.44497 -0.43067 -0.41166 -0.40812 -0.39608 -0.38414 -0.35984 -0.35089 -0.34412 -0.32713 -0.29491 -0.27846 -0.25834 -0.24929 -0.24683 -0.23164 -0.22400 -0.19022 -0.11316 -0.03829 -0.02593 0.02974 0.07450 0.08715 0.10076 0.10592 0.11011 0.12496 0.13012 0.13621 0.14790 0.15383 0.16318 0.17534 0.17990 0.19155 0.20175 0.22186 0.22886 0.24913 0.25862 0.26070 0.26692 0.27771 0.29581 0.30557 0.31406 0.32482 0.33245 0.34323 0.35116 0.35587 0.36785 0.37590 0.38819 0.38873 0.40622 0.41248 0.41921 0.42690 0.46177 0.48296 0.48984 0.51395 0.54689 0.55202 0.57756 0.58296 0.59852 0.60770 0.61029 0.63159 0.63786 0.64811 0.69512 0.71182 0.71988 0.72510 0.74662 0.78230 0.81283 0.83585 0.87558 0.90798 0.92095 0.93950 0.95532 0.96230 0.98571 0.99114 1.00785 1.02953 1.06300 1.09317 1.11776 1.13460 1.15775 1.19224 1.26102 1.28917 1.34542 1.39033 1.47053 1.52546 1.61536 1.67069 1.80152 22.25284 22.50271 22.53968 22.57236 22.60827 22.65878 22.68057 22.78522 31.36472 31.54512 41.47094 41.49165 41.60064</array>
                     <matrix cols="150"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="150">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">1.13230 0.85954 0.94317 0.90340 1.12081 1.19572 1.14753 0.34549 0.38840 0.40085 1.13265 0.85891 0.98285 0.92086 1.10279 1.16383 1.06136 0.29102 0.32947 0.37017 1.13258 0.85899 0.97342 0.92805 0.93738 1.34082 1.07561 0.17535 0.43975 0.39497 1.15908 0.83115 0.81848 0.73913 0.93364 1.02517 1.16914 0.09213 0.18038 0.46433 1.15950 0.83054 0.89472 0.58430 0.95834 1.02299 0.99485 0.04593 0.17215 0.30313 1.17436 0.81397 0.77168 0.26111 0.85273 0.95360 0.79185 -0.05276 -0.09682 0.17783 1.17421 0.81424 0.73507 0.60219 0.83645 0.88428 0.96295 0.03233 0.11661 0.19118 1.17416 0.81394 0.76042 0.29784 0.95518 0.79834 0.90478 -0.09641 -0.04167 0.22449 1.17425 0.81412 0.74848 0.51860 0.94219 0.91722 0.80737 0.05868 0.08251 0.26772 1.17432 0.81420 0.74410 0.61840 0.92776 0.87824 0.81726 0.17267 0.15049 0.09664 1.17436 0.81404 0.75728 0.54428 0.93261 0.95592 0.74057 0.09895 0.11149 0.21341 1.17441 0.81404 0.75889 0.53725 0.92743 0.95386 0.73127 -0.00399 0.13247 0.22790 1.17433 0.81416 0.75167 0.51548 0.94367 0.91319 0.78440 0.12959 -0.05047 0.24996 0.51581 0.24958 0.51746 0.27434 0.47652 0.13898 0.51941 0.22093 0.52247 0.27068 0.52145 0.27063 0.51069 0.20333 0.51988 0.24212 0.51858 0.24138 0.49802 0.14486</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9123 5.1643 -1.3639</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0838</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.8430 -81.5804 -79.0831</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0618 -5.4572 -0.1008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.6592 -10.0782 -7.5810 -5.0618 -5.4572 -0.1008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">62.4728 45.4790 -0.7062 7.0458 1.0076 -10.5029 -6.0302 -10.1365 2.4947 -2.1088</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1596.8703 -1130.1466 -122.3159 -114.6318 -24.8432 -65.9702 -0.2798 5.0672 0.9492 -527.7972 -424.0096 -202.6804 -5.3594 3.1801 8.5821</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="3.867788"
                                 y3="-0.590646"
                                 z3="0.542485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.812874"
                                 y3="-2.713474"
                                 z3="0.064932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.420537"
                                 y3="-2.265341"
                                 z3="0.118057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.26488"
                                 y3="0.217556"
                                 z3="-0.037489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.832294"
                                 y3="-1.868364"
                                 z3="0.074485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.065606"
                                 y3="0.551849"
                                 z3="-0.006548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.368961"
                                 y3="1.177793"
                                 z3="-0.07123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.11928"
                                 y3="-0.441951"
                                 z3="0.037826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.488191"
                                 y3="1.926549"
                                 z3="-0.02778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.658404"
                                 y3="0.45498"
                                 z3="-0.46921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.489377"
                                 y3="-0.065906"
                                 z3="0.042927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.84231"
                                 y3="2.277618"
                                 z3="-0.021179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.860153"
                                 y3="1.282527"
                                 z3="0.011046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.511261"
                                 y3="1.659979"
                                 z3="0.918865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.172544"
                                 y3="1.976657"
                                 z3="-0.812876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.488293"
                                 y3="-0.780685"
                                 z3="0.108882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.269119"
                                 y3="2.714977"
                                 z3="-0.034127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.497059"
                                 y3="1.181287"
                                 z3="-0.478769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.544575"
                                 y3="0.014767"
                                 z3="-1.482043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.232836"
                                 y3="-0.866773"
                                 z3="0.073298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.118784"
                                 y3="3.338003"
                                 z3="-0.03437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.916321"
                                 y3="1.566536"
                                 z3="0.017425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.583906"
                                 y3="-1.210236"
                                 z3="0.257895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.0972</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2O3/c11-6-5-9-7-3-1-2-4-8(7)10(12)13/h1-4,9,11H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,7,10,6,8,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23OO1O1NNC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s4;s5s6;s6;s1s7;s8;s9;s11s12;s7;s7;s4;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.083122 0.000000 3.855941 2.278545 0.000000 2.786519 4.251352 2.627144 0.000000 4.893092 1.294542 1.314942 2.960023 0.000000 4.132592 3.704104 2.861541 1.372189 2.540041 0.000000 2.398021 5.713864 3.960727 1.463622 4.421350 2.514578 0.000000 5.014742 2.375209 2.387933 2.474842 1.455458 1.449082 3.847505 0.000000 5.063203 4.826302 4.291736 2.448267 3.811854 1.438343 2.953953 2.452014 0.000000 1.469932 6.345021 4.269521 2.443709 5.085263 3.753890 1.530853 4.887519 4.422062 0.000000 6.398316 2.732719 3.648390 3.765801 2.448627 2.501746 5.016300 1.420774 2.824822 6.191027 0.000000 6.414817 4.991922 5.077237 3.728103 4.268308 2.476928 4.352807 2.814660 1.398904 5.812108 2.432059 0.000000 7.004026 4.131309 4.833398 4.260565 3.747579 2.888545 5.230809 2.450547 2.458144 6.588404 1.398844 1.423815 0.000000 2.654645 6.209221 4.518911 2.132759 4.933715 2.953740 1.110423 4.286627 3.156566 2.166729 5.362119 4.496525 5.460649 0.000000 3.361830 6.217027 4.683024 2.125916 4.959904 2.773005 1.107611 4.172466 2.774599 2.154389 5.161198 4.103220 5.146717 1.792746 0.000000 2.426133 3.825612 1.828768 1.033355 2.563075 2.050261 2.154913 2.630443 3.354740 2.563287 4.041920 4.523611 4.814083 2.767558 2.986766 0.000000 4.920369 5.814859 4.984942 2.688617 4.715074 2.189046 2.602623 3.449496 1.093242 4.096845 3.917722 2.156290 3.441845 2.654884 2.185084 3.704927 0.000000 2.139787 7.435053 5.371543 3.401542 6.165100 4.630021 2.166772 5.868989 5.060783 1.109484 7.116034 6.449723 7.374193 2.475059 2.479437 3.639689 4.519445 0.000000 2.137687 6.207954 4.185550 2.706450 5.012579 3.936871 2.173728 4.926474 4.693932 1.110214 6.224196 6.022720 6.697542 3.088498 2.485813 2.718839 4.485109 1.809572 0.000000 7.121463 2.329521 3.912177 4.627903 2.601113 3.471341 5.965003 2.156119 3.917389 7.037794 1.093179 3.439430 2.182259 6.331991 6.171590 4.722048 5.010405 8.015647 7.009244 0.000000 7.183737 6.060017 6.153767 4.602867 5.364062 3.461065 4.980735 3.910534 2.156636 6.471230 3.424896 1.095914 2.185560 5.016148 4.568898 5.476780 2.467842 6.972682 6.724083 4.351188 0.000000 8.094534 4.769196 5.788069 5.354214 4.616603 3.982233 6.297917 3.443527 3.447278 7.671300 2.168338 2.192863 1.093707 6.491158 6.158886 5.893019 4.340448 8.436800 7.766683 2.528095 2.524265 0.000000 0.988792 6.573869 4.297260 3.625159 5.459120 4.979241 3.273681 5.758909 5.970528 2.039162 7.168475 7.317053 7.854223 3.601510 4.137331 3.128824 5.840373 2.503917 2.368170 7.826462 8.105428 8.945511 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1256956 0.5662439 0.3829267</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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4519 LenP2D= 15608.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 150 RedAO= T EigKep= 6.05D-04 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-644.778175667392</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.831402179001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053226511609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.910810738243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079408559242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-643.999483712044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.911327026199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.049358657088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.049874945044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.952439775395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.096918881693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.103527011740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151087236345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.121813434304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018286422565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123252957102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001439522798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123451740939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198783838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123473400416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021659476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123474443923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001043507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123433143927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041299996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123433194210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123433159910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000034300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123433302956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123433366847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123433368061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123433368204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123433368236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.123433368237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-645.123433368</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.432192850078e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.094613193660e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.013479743747e+03</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=65943071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88196 IEndB=       88196 NGot=  4160749568 MDV=  4096527898</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4096527898 LenY=  4096504957</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.14580438e+00 2.03180135e+00 -5.36585543e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007493774 -0.011990128 0.025932048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041474600 -0.034974442 0.002294327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060176550 -0.027371316 -0.005187025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031051585 0.012940467 -0.003198299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021286755 0.022622060 0.002008796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073649917 -0.012534202 -0.005233266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011564545 0.006525765 0.001785171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017961459 -0.002876361 0.001486269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012445655 0.028205451 0.001295823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002149575 0.009277819 -0.011132836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020500470 0.004548430 0.001575263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009174439 0.008784019 -0.000591296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015119607 -0.005564766 0.000880860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002696743 0.008163573 0.005717496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000082825 0.008312832 -0.005788081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003543872 -0.012682921 0.003547050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006698337 -0.000585244 -0.000346218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003194371 0.012302032 -0.006207719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002687906 -0.000634616 -0.014036244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002243097 -0.007959985 -0.000291455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000629477 0.006343345 0.000193521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005609242 0.000455785 0.000423939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012473152 -0.011307597 0.004871875</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073649917</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016929609</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144895634062</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144914170766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018536704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144903035858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011134908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144914351918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011316059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144914963797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000611879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144914988359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144914992566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144914992875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144914992901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144914992914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-645.144914993</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.422041748368e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.066430750393e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.000103159588e+03</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=65943071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88196 IEndB=       88196 NGot=  4160749568 MDV=  4096527898</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4096527898 LenY=  4096504957</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-18.781198 -18.779143 -18.778371 -14.192086 -14.028770 -9.980549 -9.969165 -9.963025 -9.953781 -9.928063 -9.923888 -9.921079 -9.915041 -1.085427 -0.946185 -0.929699 -0.877863 -0.794931 -0.734524 -0.714383 -0.673725 -0.629254 -0.594289 -0.556260 -0.542146 -0.498788 -0.482085 -0.472617 -0.459309 -0.449977 -0.439851 -0.425952 -0.412402 -0.403768 -0.391165 -0.380864 -0.362303 -0.345854 -0.344979 -0.324268 -0.301616 -0.282539 -0.250897 -0.245680 -0.242653 -0.238838 -0.222219 -0.193162 -0.119720 -0.041629 -0.032540 0.020972 0.063667 0.070339 0.088454 0.092525 0.098868 0.115223 0.119313 0.124959 0.133825 0.144079 0.154049 0.160279 0.166990 0.177986 0.194237 0.203551 0.212778 0.236137 0.246416 0.252626 0.258100 0.261568 0.291821 0.297728 0.307471 0.321925 0.324292 0.326914 0.334809 0.349481 0.359757 0.365581 0.380788 0.385165 0.390794 0.403819 0.414727 0.420925 0.451947 0.466311 0.480828 0.499335 0.532899 0.546982 0.565130 0.571005 0.594700 0.596864 0.609656 0.618826 0.632580 0.642436 0.684247 0.703846 0.717767 0.728189 0.738690 0.766293 0.820137 0.833432 0.870848 0.893354 0.912403 0.926611 0.944479 0.953754 0.972184 0.988429 0.994093 1.025924 1.049630 1.074429 1.081761 1.140588 1.154505 1.192641 1.243415 1.281549 1.338810 1.396040 1.454779 1.512364 1.584728 1.611202 1.750845 22.253230 22.480604 22.536670 22.564261 22.590158 22.647325 22.658225 22.753708 31.365606 31.529339 41.448369 41.472492 41.568574</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">29.117147 29.117050 29.119287 22.047194 22.044811 15.956621 15.959709 15.954419 15.957788 15.955739 15.954376 15.954692 15.955690 2.468480 2.515191 2.774118 1.916571 1.649339 1.806797 1.664909 1.722048 1.911955 1.534754 1.621003 1.624890 1.622780 1.564883 1.688289 1.665235 1.648252 1.648268 1.840352 1.436574 1.281416 1.712922 1.317665 1.517926 1.233235 1.365987 1.435483 2.010152 1.332997 2.004060 1.717166 2.335821 2.231387 2.587333 1.599325 2.378321 1.614702 1.707238 1.495318 2.269091 1.442394 1.695082 2.037296 1.816753 1.549625 1.679794 1.451746 1.349395 1.543009 1.375255 1.651178 1.532827 1.793468 2.152041 1.888952 1.438201 1.276097 2.095286 1.567450 1.503895 1.620420 1.484025 1.574956 1.658672 1.556173 1.534185 1.911012 1.978066 1.451364 1.558818 2.293548 2.204888 1.661630 2.035960 2.039919 2.283321 1.757079 2.440480 2.054951 1.678115 2.444828 2.452311 2.005372 2.339460 2.280200 2.040234 2.400484 3.095505 2.278435 2.099074 2.182877 2.896734 2.592320 2.570448 2.481220 2.392735 2.423200 2.533260 2.838504 2.900144 2.837656 2.985743 2.929834 2.726709 2.787989 2.570731 2.813583 2.928885 2.825327 2.772686 2.570064 2.644219 2.901359 2.610088 2.974127 2.746251 2.737989 2.852711 3.939049 3.014403 3.949845 4.830615 4.615903 5.357929 57.414008 57.407463 57.409361 57.401497 57.383714 57.395368 57.399228 57.381699 80.065901 80.070860 105.853819 105.851494 105.838955</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.422041748368D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1250.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T08:38:23.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O N N C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.437210 -0.213923 -0.256918 -0.412621 0.033564 0.352453 -0.349517 0.208922 -0.331137 -0.394084 -0.342900 -0.253531 -0.225992 0.234613 0.208200 0.384498 0.259665 0.206852 0.207915 0.285980 0.238005 0.240040 0.357126</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.98055 -9.96916 -9.96302 -9.95378 -9.92806 -9.92389 -9.92108 -9.91504 -1.08543 -0.94619 -0.92970 -0.87786 -0.79493 -0.73452 -0.71438 -0.67373 -0.62925 -0.59429 -0.55626 -0.54215 -0.49879 -0.48208 -0.47262 -0.45931 -0.44998 -0.43985 -0.42595 -0.41240 -0.40377 -0.39116 -0.38086 -0.36230 -0.34585 -0.34498 -0.32427 -0.30162 -0.28254 -0.25090 -0.24568 -0.24265 -0.23884 -0.22222 -0.19316</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.11972 -0.04163 -0.03254 0.02097 0.06367 0.07034 0.08845 0.09252 0.09887 0.11522 0.11931 0.12496 0.13383 0.14408 0.15405 0.16028 0.16699 0.17799 0.19424 0.20355 0.21278 0.23614 0.24642 0.25263 0.25810 0.26157 0.29182 0.29773 0.30747 0.32192 0.32429 0.32691 0.33481 0.34948 0.35976 0.36558 0.38079 0.38516 0.39079 0.40382 0.41473 0.42092 0.45195 0.46631 0.48083 0.49933 0.53290 0.54698 0.56513 0.57100 0.59470 0.59686 0.60966 0.61883 0.63258 0.64244 0.68425 0.70385 0.71777 0.72819 0.73869 0.76629 0.82014 0.83343 0.87085 0.89335 0.91240 0.92661 0.94448 0.95375 0.97218 0.98843 0.99409 1.02592 1.04963 1.07443 1.08176 1.14059 1.15450 1.19264 1.24341 1.28155 1.33881 1.39604 1.45478 1.51236 1.58473 1.61120 1.75085 22.25323 22.48060 22.53667 22.56426 22.59016 22.64733 22.65823 22.75371 31.36561 31.52934 41.44837 41.47249 41.56857</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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  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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="150">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="150">1.13235 0.85952 0.94380 0.91783 1.19414 1.08740 1.15492 0.42035 0.31249 0.43804 1.13275 0.85885 0.98855 0.93305 1.07488 1.15269 1.06314 0.29701 0.34328 0.38237 1.13272 0.85891 0.98185 0.94272 0.89919 1.31896 1.07983 0.19695 0.45183 0.41141 1.15911 0.83114 0.81989 0.74432 0.94184 1.02279 1.15346 0.06928 0.20060 0.44485 1.15965 0.83050 0.89036 0.65399 0.93701 0.99795 0.97561 0.05323 0.16407 0.31777 1.17440 0.81403 0.76990 0.30410 0.85612 0.93618 0.77636 -0.05974 -0.08842 0.18095 1.17428 0.81426 0.73438 0.61627 0.82126 0.87406 0.95524 0.03862 0.11594 0.19386 1.17428 0.81401 0.75628 0.36609 0.93473 0.76885 0.89535 -0.10437 -0.06164 0.23960 1.17431 0.81415 0.74796 0.52843 0.93413 0.89705 0.80693 0.06938 0.07981 0.27750 1.17441 0.81424 0.74279 0.62867 0.91725 0.82242 0.84333 0.15842 0.11964 0.12563 1.17439 0.81405 0.75768 0.55768 0.91721 0.95720 0.73653 0.09707 0.10368 0.21985 1.17445 0.81408 0.75888 0.54619 0.91926 0.94525 0.72737 -0.01069 0.12359 0.23257 1.17436 0.81420 0.75024 0.53235 0.93596 0.90407 0.78227 0.12617 -0.03590 0.25370 0.50950 0.24731 0.51206 0.28186 0.46307 0.15839 0.51680 0.24194 0.51412 0.28221 0.51249 0.27748 0.50684 0.20941 0.51536 0.25467 0.51441 0.24828 0.48661 0.15260</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O N N C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.460843 -0.226557 -0.274375 -0.387278 0.019858 0.336117 -0.338175 0.216809 -0.329642 -0.346795 -0.335339 -0.230942 -0.237423 0.243185 0.206078 0.378545 0.241256 0.203672 0.210031 0.283750 0.229966 0.237311 0.360792</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">1.24705076e+00 2.15033554e+00 -6.44507293e-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">3.1697 5.4656 -1.6382</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5271</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.9163 -81.5142 -79.1634</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1357 -6.2788 0.6086</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.2816 -9.3162 -6.9654 -5.1357 -6.2788 0.6086</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.0291 48.4924 -3.2808 12.4182 -0.1624 -22.8387 -4.0590 -9.1775 -2.3338 0.8946</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1768.6037 -1189.9118 -111.7255 -128.0007 -71.2232 -70.3773 24.7585 4.6547 24.9973 -518.3202 -433.1850 -212.3554 8.4974 5.6599 13.1551</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">-645.144915</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.07E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.397E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.1049892,-6.9263707,-5.1786185,-3.818285,-4.6681124,0.4524593</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H10N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2470508 2.1503355 -0.6445073</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="3.8677875"
                        y3="-0.59064576"
                        z3="0.54248514">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000039456 0.000022576 -0.000000043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000032048 -0.000042654 -0.000018819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000119804 -0.000009316 -0.000030278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013234 0.000057456 0.000015433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000110206 0.000109250 0.000052817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000096992 -0.000111934 -0.000000374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000031218 -0.000033465 -0.000033266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000090369 0.000070453 -0.000015817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000128620 0.000047858 0.000007159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000055817 0.000012568 0.000011327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012816 0.000036497 0.000000701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000055546 -0.000070419 0.000005970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000019734 -0.000003166 -0.000001805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000019943 -0.000007395 -0.000027700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001811 -0.000007694 0.000013921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000026772 -0.000042923 0.000004161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015256 -0.000004997 -0.000004289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011494 -0.000023434 0.000006594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000014658 0.000014833 0.000031886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000040054 -0.000027410 -0.000000663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004611 -0.000006345 -0.000001186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000023483 0.000014676 0.000007558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000032672 0.000004986 -0.000023289</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.81287386"
                        y3="-2.71347374"
                        z3="0.0649319"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.42053655"
                        y3="-2.2653408"
                        z3="0.11805662"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.2648799"
                        y3="0.21755553"
                        z3="-0.03748876"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.83229375"
                        y3="-1.86836435"
                        z3="0.07448473"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.06560578"
                        y3="0.55184872"
                        z3="-0.00654782"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.3689608"
                        y3="1.1777928"
                        z3="-0.07122988"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11928046"
                        y3="-0.44195144"
                        z3="0.0378262"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4881912"
                        y3="1.92654898"
                        z3="-0.02778035"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.6584044"
                        y3="0.45497964"
                        z3="-0.4692099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.48937679"
                        y3="-0.0659065"
                        z3="0.0429267"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.84231022"
                        y3="2.27761819"
                        z3="-0.02117947"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.86015274"
                        y3="1.28252672"
                        z3="0.01104563"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.51126079"
                        y3="1.6599791"
                        z3="0.91886453"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.17254382"
                        y3="1.97665707"
                        z3="-0.81287604"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.48829311"
                        y3="-0.78068508"
                        z3="0.10888178"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.26911928"
                        y3="2.71497661"
                        z3="-0.03412707"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.49705855"
                        y3="1.18128675"
                        z3="-0.47876927"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.54457549"
                        y3="0.0147674"
                        z3="-1.48204298"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.23283613"
                        y3="-0.86677252"
                        z3="0.0732982"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.11878424"
                        y3="3.33800277"
                        z3="-0.03437001"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.91632131"
                        y3="1.56653631"
                        z3="0.01742468"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.58390627"
                        y3="-1.21023639"
                        z3="0.25789545"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.0972</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10N2O3/c11-6-5-9-7-3-1-2-4-8(7)10(12)13/h1-4,9,11H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,7,10,6,8,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23OO1O1NNC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s4;s5s6;s6;s1s7;s8;s9;s11s12;s7;s7;s4;s9;s10;s10;s11;s12;s13;s1;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078637</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H10N2O3)]</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="3.86779"
                        y3="-0.59065"
                        z3="0.54249"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.81287"
                        y3="-2.71347"
                        z3="0.06493"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.42054"
                        y3="-2.26534"
                        z3="0.11806"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.26488"
                        y3="0.21756"
                        z3="-0.03749"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.83229"
                        y3="-1.86836"
                        z3="0.07449"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.06561"
                        y3="0.55185"
                        z3="-0.00655"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.36896"
                        y3="1.17779"
                        z3="-0.07123"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11928"
                        y3="-0.44195"
                        z3="0.03783"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.48819"
                        y3="1.92655"
                        z3="-0.02778"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.6584"
                        y3="0.45498"
                        z3="-0.46921"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.48938"
                        y3="-0.06591"
                        z3="0.04293"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.84231"
                        y3="2.27762"
                        z3="-0.02118"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.86015"
                        y3="1.28253"
                        z3="0.01105"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.51126"
                        y3="1.65998"
                        z3="0.91887"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.17254"
                        y3="1.97666"
                        z3="-0.81288"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.48829"
                        y3="-0.78069"
                        z3="0.10888"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.26912"
                        y3="2.71498"
                        z3="-0.03413"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.49706"
                        y3="1.18129"
                        z3="-0.47877"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.54458"
                        y3="0.01477"
                        z3="-1.48204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.23284"
                        y3="-0.86677"
                        z3="0.0733"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.11878"
                        y3="3.3380"
                        z3="-0.03437"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.91632"
                        y3="1.56654"
                        z3="0.01743"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.58391"
                        y3="-1.21024"
                        z3="0.2579"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 10 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.0972</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/C8H10N2O3/c11-6-5-9-7-3-1-2-4-8(7)10(12)13/h1-4,9,11H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,7,10,6,8,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23OO1O1NNC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s4;s5s6;s6;s1s7;s8;s9;s11s12;s7;s7;s4;s9;s10;s10;s11;s12;s13;s1;/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-30034.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=000078637-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">000078637</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000147 0.000049 0.017974 0.004396</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.816080e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">778.9784620029</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.867788"
                                 y3="-0.590646"
                                 z3="0.542485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.812874"
                                 y3="-2.713474"
                                 z3="0.064932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.420537"
                                 y3="-2.265341"
                                 z3="0.118057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.26488"
                                 y3="0.217556"
                                 z3="-0.037489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.832294"
                                 y3="-1.868364"
                                 z3="0.074485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.065606"
                                 y3="0.551849"
                                 z3="-0.006548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.368961"
                                 y3="1.177793"
                                 z3="-0.07123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.11928"
                                 y3="-0.441951"
                                 z3="0.037826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.488191"
                                 y3="1.926549"
                                 z3="-0.02778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.658404"
                                 y3="0.45498"
                                 z3="-0.46921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.489377"
                                 y3="-0.065906"
                                 z3="0.042927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.84231"
                                 y3="2.277618"
                                 z3="-0.021179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.860153"
                                 y3="1.282527"
                                 z3="0.011046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.511261"
                                 y3="1.659979"
                                 z3="0.918865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.172544"
                                 y3="1.976657"
                                 z3="-0.812876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.488293"
                                 y3="-0.780685"
                                 z3="0.108882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.269119"
                                 y3="2.714977"
                                 z3="-0.034127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.497059"
                                 y3="1.181287"
                                 z3="-0.478769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.544575"
                                 y3="0.014767"
                                 z3="-1.482043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.232836"
                                 y3="-0.866773"
                                 z3="0.073298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.118784"
                                 y3="3.338003"
                                 z3="-0.03437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.916321"
                                 y3="1.566536"
                                 z3="0.017425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.583906"
                                 y3="-1.210236"
                                 z3="0.257895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.0972</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2O3/c11-6-5-9-7-3-1-2-4-8(7)10(12)13/h1-4,9,11H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,7,10,6,8,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23OO1O1NNC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s4;s5s6;s6;s1s7;s8;s9;s11s12;s7;s7;s4;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.083122 0.000000 3.855941 2.278546 0.000000 2.786519 4.251352 2.627144 0.000000 4.893093 1.294542 1.314943 2.960024 0.000000 4.132592 3.704104 2.861542 1.372189 2.540041 0.000000 2.398021 5.713864 3.960727 1.463622 4.421350 2.514579 0.000000 5.014742 2.375210 2.387933 2.474842 1.455458 1.449081 3.847504 0.000000 5.063203 4.826302 4.291736 2.448267 3.811854 1.438342 2.953953 2.452013 0.000000 1.469933 6.345021 4.269521 2.443708 5.085263 3.753890 1.530853 4.887518 4.422061 0.000000 6.398317 2.732720 3.648391 3.765802 2.448627 2.501746 5.016300 1.420775 2.824822 6.191027 0.000000 6.414817 4.991922 5.077237 3.728103 4.268308 2.476927 4.352806 2.814660 1.398904 5.812108 2.432059 0.000000 7.004027 4.131310 4.833399 4.260565 3.747579 2.888545 5.230810 2.450547 2.458145 6.588404 1.398843 1.423815 0.000000 2.654645 6.209222 4.518911 2.132759 4.933715 2.953741 1.110424 4.286627 3.156566 2.166728 5.362120 4.496525 5.460650 0.000000 3.361830 6.217028 4.683024 2.125915 4.959904 2.773005 1.107611 4.172465 2.774599 2.154388 5.161198 4.103220 5.146718 1.792747 0.000000 2.426133 3.825612 1.828767 1.033355 2.563075 2.050262 2.154914 2.630442 3.354740 2.563287 4.041920 4.523610 4.814083 2.767558 2.986766 0.000000 4.920370 5.814859 4.984943 2.688617 4.715074 2.189046 2.602623 3.449496 1.093242 4.096845 3.917722 2.156289 3.441845 2.654885 2.185084 3.704928 0.000000 2.139787 7.435054 5.371543 3.401542 6.165101 4.630021 2.166772 5.868989 5.060783 1.109484 7.116034 6.449723 7.374194 2.475060 2.479438 3.639690 4.519446 0.000000 2.137687 6.207954 4.185550 2.706450 5.012579 3.936871 2.173727 4.926473 4.693931 1.110214 6.224196 6.022719 6.697542 3.088498 2.485813 2.718838 4.485109 1.809573 0.000000 7.121464 2.329521 3.912177 4.627904 2.601113 3.471341 5.965004 2.156119 3.917390 7.037793 1.093180 3.439431 2.182260 6.331991 6.171591 4.722048 5.010405 8.015647 7.009244 0.000000 7.183738 6.060018 6.153767 4.602867 5.364062 3.461065 4.980735 3.910534 2.156636 6.471229 3.424896 1.095914 2.185560 5.016148 4.568898 5.476780 2.467842 6.972682 6.724083 4.351189 0.000000 8.094534 4.769196 5.788069 5.354214 4.616602 3.982232 6.297916 3.443526 3.447278 7.671299 2.168337 2.192863 1.093706 6.491158 6.158886 5.893018 4.340447 8.436800 7.766683 2.528095 2.524266 0.000000 0.988791 6.573869 4.297260 3.625159 5.459120 4.979240 3.273681 5.758908 5.970527 2.039162 7.168475 7.317053 7.854223 3.601510 4.137331 3.128824 5.840373 2.503917 2.368169 7.826461 8.105427 8.945510 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H10N2O3</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="3.697755"
                                 y3="0.608145"
                                 z3="-0.518671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.996585"
                                 y3="2.659847"
                                 z3="0.089096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.239934"
                                 y3="2.232837"
                                 z3="0.002989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.104571"
                                 y3="-0.247729"
                                 z3="0.035916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.009482"
                                 y3="1.82411"
                                 z3="0.034233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.223407"
                                 y3="-0.590935"
                                 z3="-0.00388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.216316"
                                 y3="-1.199515"
                                 z3="0.018177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.28507"
                                 y3="0.395288"
                                 z3="0.004568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.63508"
                                 y3="-1.968469"
                                 z3="-0.045784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.502278"
                                 y3="-0.4860"
                                 z3="0.443273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.652185"
                                 y3="0.008831"
                                 z3="-0.011194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.986422"
                                 y3="-2.329779"
                                 z3="-0.061941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.012197"
                                 y3="-1.342553"
                                 z3="-0.041485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.356807"
                                 y3="-1.632978"
                                 z3="-0.99445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.030349"
                                 y3="-2.034257"
                                 z3="0.722041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.319326"
                                 y3="0.758112"
                                 z3="-0.06402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.128409"
                                 y3="-2.750152"
                                 z3="-0.080897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.34664"
                                 y3="-1.205129"
                                 z3="0.413893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.390714"
                                 y3="-0.095311"
                                 z3="1.476468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.402057"
                                 y3="0.804192"
                                 z3="0.000441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.2545"
                                 y3="-3.391798"
                                 z3="-0.097707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.066127"
                                 y3="-1.634479"
                                 z3="-0.0558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.410589"
                                 y3="1.2193"
                                 z3="-0.208726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.0972</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2O3/c11-6-5-9-7-3-1-2-4-8(7)10(12)13/h1-4,9,11H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,7,10,6,8,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23OO1O1NNC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s4;s5s6;s6;s1s7;s8;s9;s11s12;s7;s7;s4;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1256955 0.5662438 0.3829267</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4519 LenP2D= 15608.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 150 RedAO= T EigKep= 6.05D-04 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-644.793977428599</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.820264233310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026286804711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.882987863676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062723630366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-643.120087754250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.762900109426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.990932097283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.870844343032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.959931010677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031001086606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.018626131631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058695120955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.121679076411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103052944779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.137483052860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015803976449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144553647510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007070594650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144874771588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000321124078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144939094286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064322698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144942071877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002977591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144913191490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028880387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144913076963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144913303468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000226505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144913307385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144913439467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144913444415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144913444586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144913444630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.144913444640</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">-645.144913445</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.422041786677e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.066430679962e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.000103125847e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65943019.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88144 IEndB=       88144 NGot=   939524096 MDV=   875302478</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302478 LenY=   875279537</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523712 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=65861786.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 6.29D+02 1.76D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 6.19D+02 5.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 1.22D+00 1.25D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 8.92D-04 3.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 1.75D-07 4.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 1.41D-11 7.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 2.35D-15 5.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 334 with 72 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 121.70 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">162.337 -0.466 147.931 1.491 0.939 54.817</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">364.924 -30.235 360.067 -1.107 3.063 84.121</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">PT896.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T08:42:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.78120 -18.77914 -18.77837 -14.19209 -14.02877 -9.98055 -9.96916 -9.96303 -9.95378 -9.92806 -9.92389 -9.92108 -9.91504 -1.08543 -0.94618 -0.92970 -0.87786 -0.79493 -0.73452 -0.71438 -0.67373 -0.62925 -0.59429 -0.55626 -0.54215 -0.49879 -0.48208 -0.47262 -0.45931 -0.44998 -0.43985 -0.42595 -0.41240 -0.40377 -0.39116 -0.38086 -0.36230 -0.34585 -0.34498 -0.32427 -0.30161 -0.28254 -0.25090 -0.24568 -0.24265 -0.23884 -0.22222 -0.19316</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.11972 -0.04163 -0.03254 0.02097 0.06367 0.07034 0.08845 0.09252 0.09887 0.11522 0.11932 0.12496 0.13382 0.14408 0.15405 0.16028 0.16699 0.17799 0.19424 0.20355 0.21278 0.23615 0.24642 0.25262 0.25809 0.26158 0.29183 0.29772 0.30745 0.32191 0.32429 0.32692 0.33481 0.34948 0.35976 0.36558 0.38078 0.38516 0.39079 0.40382 0.41473 0.42093 0.45194 0.46631 0.48083 0.49934 0.53288 0.54698 0.56513 0.57101 0.59470 0.59686 0.60965 0.61883 0.63258 0.64244 0.68425 0.70384 0.71777 0.72818 0.73868 0.76630 0.82014 0.83343 0.87085 0.89335 0.91240 0.92661 0.94448 0.95376 0.97219 0.98843 0.99410 1.02593 1.04963 1.07443 1.08176 1.14059 1.15451 1.19265 1.24342 1.28155 1.33881 1.39604 1.45477 1.51235 1.58473 1.61121 1.75085 22.25323 22.48061 22.53667 22.56426 22.59016 22.64733 22.65822 22.75371 31.36561 31.52934 41.44837 41.47249 41.56857</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O N N C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.460825 -0.226555 -0.274370 -0.387295 0.019858 0.336144 -0.338147 0.216805 -0.329661 -0.346820 -0.335327 -0.230944 -0.237425 0.243178 0.206065 0.378554 0.241249 0.203673 0.210035 0.283743 0.229964 0.237310 0.360788</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.100037 -0.226555 -0.274370 -0.008740 0.019858 0.336144 0.111097 0.216805 -0.088411 0.066888 -0.051584 -0.000980 -0.000115</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">1.26740035e+00 -2.16834391e+00 5.35048242e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.62337418e+02 -4.66067423e-01 1.47931035e+02 1.49149726e+00 9.39069933e-01 5.48166057e+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">-2.6880 -0.0005 -0.0004 0.0002 9.5776 11.8966 41.4997 64.8763 82.3799</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">41.4155 64.8728 82.3776 122.8258 132.9802 174.9768 252.1534 267.9330 272.6851 301.4249 377.6864 394.9713 426.8813 475.2982 521.1936 541.9637 610.5312 651.1099 659.6730 720.6944 761.6571 770.2523 795.3853 820.7539 843.0974 880.8516 926.5899 965.8232 985.4864 1031.5345 1041.9427 1053.2741 1064.1356 1107.9636 1149.7091 1161.5921 1190.8730 1199.5560 1217.7224 1250.1844 1275.5440 1300.4130 1349.2588 1367.6496 1387.1669 1407.8802 1442.3321 1463.8659 1473.4859 1477.8525 1517.5957 1574.8065 1629.2878 2956.0626 2958.8279 3013.7429 3025.4146 3136.6031 3160.9890 3170.9817 3185.4932 3346.7001 3591.7317</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">4.5958 6.0266 6.1603 3.5472 4.3887 4.7056 3.4189 1.9921 2.2156 2.4532 5.3418 9.1306 3.6115 3.1722 3.1747 5.5166 5.1998 7.1112 4.8417 4.3706 1.3762 4.9725 1.3983 2.3698 1.4538 2.8917 2.4911 1.3458 1.3134 2.9647 2.5210 2.1432 2.5091 2.6607 1.6560 1.3805 1.4086 1.9706 1.1839 1.4944 1.2077 3.1307 1.8258 1.8332 2.4830 1.5005 3.0637 1.1117 1.1533 1.9758 3.7190 4.5960 6.7154 1.0548 1.0642 1.1029 1.1028 1.0870 1.0895 1.0946 1.0983 1.0779 1.0669</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0046 0.0149 0.0246 0.0315 0.0457 0.0849 0.1281 0.0843 0.0971 0.1313 0.4489 0.8392 0.3878 0.4222 0.5081 0.9547 1.1420 1.7762 1.2414 1.3375 0.4704 1.7382 0.5212 0.9406 0.6088 1.3219 1.2601 0.7396 0.7516 1.8586 1.6126 1.4008 1.6740 1.9244 1.2897 1.0974 1.1770 1.6707 1.0343 1.3762 1.1577 3.1193 1.9584 2.0203 2.8151 1.7524 3.7551 1.4036 1.4753 2.5425 5.0464 6.7156 10.5032 5.4304 5.4891 5.9018 5.9473 6.3007 6.4141 6.4850 6.5666 7.1133 8.1092</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">1.2842 1.2724 1.0291 7.1861 3.4772 14.1829 10.2545 51.5301 72.9277 25.4241 14.7168 2.3818 0.3061 6.8290 15.2015 0.9492 6.4816 7.6173 14.2325 3.4832 114.3044 8.6102 54.2283 2.5666 1.9374 42.3306 0.1410 2.8949 0.2255 63.2662 27.4733 8.8119 3.7505 19.4677 10.7311 103.2658 69.3132 162.9409 16.2332 58.3906 46.7535 167.8918 60.2618 5.6143 17.2924 0.9110 6.8154 49.4800 12.6394 0.9918 153.0444 146.6526 176.2569 47.1563 55.9369 67.4978 47.4856 8.3007 14.0367 8.7324 10.9822 72.6181 9.6132</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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               </property>
               <property>
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.0972</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10N2O3/c11-6-5-9-7-3-1-2-4-8(7)10(12)13/h1-4,9,11H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,7,10,6,8,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23OO1O1NNC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s4;s5s6;s6;s1s7;s8;s9;s11s12;s7;s7;s4;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
