<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266154</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.46078"
                        y3="0.90645"
                        z3="-1.41125"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.31142"
                        y3="1.01585"
                        z3="-1.48303"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.8070"
                        y3="-0.8833"
                        z3="-0.57686"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.20962"
                        y3="-0.41582"
                        z3="1.23448"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.02565"
                        y3="0.02507"
                        z3="-0.82484"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.93962"
                        y3="-0.28432"
                        z3="0.69832"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.30308"
                        y3="0.54607"
                        z3="0.99729"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.55815"
                        y3="0.84509"
                        z3="-0.07573"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00973"
                        y3="-1.31771"
                        z3="0.95482"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.07851"
                        y3="0.25302"
                        z3="-0.30197"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.66693"
                        y3="-0.08111"
                        z3="-0.30354"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.73335"
                        y3="0.9432"
                        z3="-0.56262"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.29545"
                        y3="-1.20898"
                        z3="0.45957"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.90121"
                        y3="1.58891"
                        z3="0.95152"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.9927"
                        y3="0.51867"
                        z3="1.87151"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.45958"
                        y3="-1.27162"
                        z3="1.71969"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.27588"
                        y3="1.64206"
                        z3="-0.27548"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.27117"
                        y3="-2.18626"
                        z3="1.54491"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.08604"
                        y3="0.71571"
                        z3="-0.27644"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.17553"
                        y3="-0.82741"
                        z3="-0.50495"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.04519"
                        y3="1.81215"
                        z3="-1.15577"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.04007"
                        y3="-1.99201"
                        z3="0.64943"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.61593"
                        y3="0.46277"
                        z3="-1.64866"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C8H10N2O3"/>
               <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/c11-6-5-9-7-1-3-8(4-2-7)10(12)13/h1-4,9,11H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,7,10,6,11,4,5,1,2,3/E:(1,2)(3,4)(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;s6;s6;s1s7;s5;s8s11;s9s11;s7;s7;s4;s8;s9;s10;s10;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-23880.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=000266154.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266154</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 8 9 9 10 10 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 23 5 5 6 7 16 11 8 9 10 14 15 12 17 13 18 19 20 12 13 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.428 0.9834 1.2233 1.2236 1.3848 1.4755 1.015 1.4592 1.4213 1.4265 1.5412 1.1185 1.1138 1.3837 1.091 1.3821 1.087 1.109 1.1036 1.4099 1.4115 1.0973 1.0971</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 6 6 12 6 6 13 1 1 1 7 7 19 5 5 12 8 8 11 9 9 11</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 11 11 8 9 9 10 14 15 14 15 15 12 17 17 13 18 18 7 19 20 19 20 20 12 13 13 11 21 21 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">110.6554 123.7445 119.4056 116.3578 124.1345 117.9481 117.9174 122.171 118.1591 119.6653 112.6086 110.3719 108.4589 108.8777 110.2113 106.1108 119.8985 120.2396 119.8561 119.8459 120.2967 119.8555 110.5007 102.7083 110.0683 111.0006 112.6707 109.4402 119.8716 119.7584 120.37 120.1226 120.7696 119.1075 120.0937 120.8787 119.0275</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 6 6 17 17 6 6 18 18 5 5 13 13 5 5 12 12</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 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">10 10 10 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">7 19 20 8 9 8 9 10 14 15 10 14 15 12 13 12 13 12 17 12 17 13 18 13 18 1 19 20 1 19 20 1 19 20 11 21 11 21 11 22 11 22 8 21 8 21 9 22 9 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">72.2983 -169.2423 -52.7793 3.6557 -177.1316 175.3062 -5.4812 85.4822 -36.4223 -152.2724 -86.4016 151.6939 35.8438 -0.165 179.9294 179.8932 -0.0124 178.4793 -0.6424 -0.7219 -179.8435 -178.6832 0.8097 0.5498 -179.9573 -87.8767 158.851 35.7099 34.8698 -78.4025 158.4564 150.8717 37.5994 -85.5417 0.6348 -179.5691 179.7598 -0.4441 -0.2927 179.7944 -179.7879 0.2993 179.7184 -0.0811 -0.3766 179.8239 -179.8915 0.023 0.2034 -179.8821</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= 4446 LenP2D= 15480.</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= 4.47D-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">0.00202 0.00491 0.00693 0.00910 0.01306 0.01640 0.01819 0.01871 0.01979 0.02002 0.02047 0.02103 0.02166 0.02176 0.02437 0.04578 0.05039 0.05385 0.06035 0.09597 0.09708 0.11875 0.12748 0.13988 0.15818 0.15909 0.16000 0.16010 0.16074 0.17154 0.21514 0.22031 0.22209 0.22611 0.23229 0.24277 0.24993 0.25022 0.25379 0.28564 0.29469 0.31938 0.32588 0.32823 0.33291 0.33991 0.34009 0.34178 0.35137 0.35187 0.35951 0.39617 0.41662 0.42649 0.43576 0.43731 0.45161 0.46411 0.49239 0.50606 0.51623 0.65755 0.93868</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.08164308D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00137402 0.00000103 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000135 0.00000109 0.00000109</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">2.76862 1.87287 2.45105 2.45222 2.63204 2.77981 1.92894 2.76767 2.70657 2.70856 2.92102 2.08762 2.09297 2.64971 2.06555 2.64276 2.07298 2.08534 2.09959 2.67388 2.67776 2.06629 2.06582 1.90838 2.20053 2.03325 2.04250 2.15616 2.06429 2.06274 2.13721 2.07513 2.07084 1.98676 1.90760 1.89260 1.90682 1.89777 1.86863 2.09908 2.10070 2.08315 2.11179 2.08357 2.08780 1.96508 1.83137 1.94157 1.90862 1.91900 1.89500 2.08877 2.08570 2.10872 2.09340 2.11379 2.07593 2.08243 2.12137 2.07935 1.16462 -3.04431 -0.99847 -0.14614 2.99168 3.12586 -0.01951 1.64771 -0.48950 -2.52088 -1.62490 2.52108 0.48970 0.00527 -3.13941 -3.13715 0.00136 3.12343 -0.04251 -0.01439 3.10285 -3.13247 0.00125 0.00549 3.13921 -1.14397 3.11068 1.03156 0.99366 -1.03488 -3.11400 3.02751 0.99897 -1.08015 0.01209 3.14066 -3.10539 0.02318 0.00562 3.13872 -3.12808 0.00502 3.13773 0.00888 -0.00073 -3.12958 3.13658 0.00327 -0.00814 -3.14144</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="110">0.00004 -0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="110">0.00007 0.00005 -0.00002 -0.00002 0.00004 0.00001 0.00002 0.00032 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00008 0.00000 0.00006 0.00001 -0.00001 0.00003 -0.00008 -0.00010 -0.00003 -0.00003 -0.00006 0.00016 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00010 -0.00003 -0.00002 0.00000 0.00012 0.00004 0.00002 0.00009 -0.00011 0.00006 -0.00004 -0.00002 -0.00008 -0.00005 0.00003 0.00007 0.00005 -0.00003 -0.00008 -0.00010 0.00018 -0.00011 0.00000 0.00011 -0.00013 0.00003 0.00011 -0.00023 -0.00022 -0.00026 0.00058 0.00042 -0.00047 -0.00063 0.00039 0.00048 0.00046 0.00144 0.00153 0.00151 -0.00001 0.00003 -0.00009 -0.00005 0.00007 0.00027 0.00022 0.00043 -0.00010 -0.00010 -0.00025 -0.00025 -0.00019 -0.00013 -0.00016 -0.00030 -0.00023 -0.00027 -0.00018 -0.00012 -0.00016 -0.00004 -0.00010 -0.00025 -0.00030 0.00009 0.00004 0.00009 0.00004 -0.00008 -0.00003 -0.00012 -0.00007 0.00006 0.00010 0.00010 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="110">0.00005 -0.00002 0.00004 0.00003 -0.00004 -0.00007 -0.00003 -0.00017 0.00001 -0.00003 -0.00013 -0.00005 0.00003 -0.00002 -0.00005 -0.00001 -0.00001 0.00005 -0.00006 -0.00001 0.00006 0.00001 0.00000 0.00004 0.00019 -0.00001 -0.00009 0.00005 0.00002 -0.00006 0.00010 -0.00019 0.00009 0.00001 -0.00002 0.00005 -0.00004 0.00003 -0.00003 -0.00001 0.00006 -0.00005 -0.00008 0.00003 0.00005 -0.00023 0.00007 -0.00017 0.00019 0.00012 0.00003 -0.00004 0.00000 0.00005 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00177 -0.00161 -0.00162 -0.00022 -0.00014 -0.00108 -0.00100 0.00096 0.00102 0.00104 0.00183 0.00188 0.00190 -0.00006 -0.00012 0.00008 0.00002 -0.00015 -0.00048 -0.00022 -0.00055 0.00020 -0.00002 0.00028 0.00006 0.00148 0.00140 0.00117 0.00144 0.00136 0.00113 0.00139 0.00131 0.00108 0.00003 0.00007 0.00035 0.00040 -0.00014 -0.00013 0.00009 0.00009 0.00006 0.00001 0.00012 0.00008 0.00000 -0.00001 -0.00007 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="110">0.00012 0.00002 0.00002 0.00000 -0.00001 -0.00006 -0.00001 0.00016 -0.00003 -0.00005 -0.00012 -0.00007 0.00003 0.00006 -0.00005 0.00005 0.00000 0.00004 -0.00003 -0.00008 -0.00004 -0.00002 -0.00003 -0.00002 0.00034 -0.00003 -0.00011 0.00008 -0.00002 -0.00007 0.00012 -0.00019 0.00007 -0.00009 -0.00004 0.00002 -0.00004 0.00015 0.00001 0.00001 0.00015 -0.00016 -0.00002 -0.00001 0.00003 -0.00031 0.00003 -0.00014 0.00026 0.00017 0.00000 -0.00012 -0.00010 0.00023 -0.00016 0.00004 0.00012 -0.00013 0.00001 0.00012 -0.00200 -0.00183 -0.00188 0.00036 0.00028 -0.00155 -0.00162 0.00135 0.00150 0.00150 0.00326 0.00341 0.00341 -0.00007 -0.00009 -0.00001 -0.00003 -0.00008 -0.00020 0.00000 -0.00013 0.00011 -0.00012 0.00003 -0.00019 0.00129 0.00127 0.00101 0.00114 0.00112 0.00086 0.00121 0.00119 0.00093 -0.00002 -0.00003 0.00010 0.00009 -0.00005 -0.00009 0.00018 0.00014 -0.00002 -0.00001 0.00000 0.00001 0.00006 0.00009 0.00003 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="110">2.76873 1.87289 2.45108 2.45222 2.63203 2.77975 1.92893 2.76783 2.70654 2.70851 2.92089 2.08755 2.09300 2.64977 2.06550 2.64280 2.07298 2.08538 2.09956 2.67379 2.67771 2.06626 2.06580 1.90836 2.20087 2.03322 2.04239 2.15624 2.06427 2.06267 2.13732 2.07494 2.07092 1.98667 1.90755 1.89262 1.90678 1.89792 1.86863 2.09909 2.10084 2.08300 2.11177 2.08356 2.08783 1.96477 1.83140 1.94143 1.90888 1.91917 1.89500 2.08864 2.08559 2.10894 2.09324 2.11383 2.07605 2.08231 2.12138 2.07947 1.16262 -3.04614 -1.00035 -0.14578 2.99196 3.12431 -0.02114 1.64906 -0.48800 -2.51938 -1.62163 2.52449 0.49311 0.00520 -3.13951 -3.13716 0.00132 3.12335 -0.04272 -0.01439 3.10272 -3.13236 0.00113 0.00552 3.13902 -1.14268 3.11195 1.03257 0.99480 -1.03375 -3.11314 3.02872 1.00016 -1.07922 0.01208 3.14064 -3.10529 0.02327 0.00557 3.13863 -3.12791 0.00515 3.13771 0.00887 -0.00073 -3.12957 3.13663 0.00337 -0.00811 -3.14138</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">0.000053 0.000015 0.005399 0.001374</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">-2.216818e-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 8 9 9 10 10 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 23 5 5 6 7 16 11 8 9 10 14 15 12 17 13 18 19 20 12 13 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4651 0.9911 1.297 1.2977 1.3928 1.471 1.0207 1.4646 1.4323 1.4333 1.5457 1.1047 1.1076 1.4022 1.093 1.3985 1.097 1.1035 1.1111 1.415 1.417 1.0934 1.0932</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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 6 6 12 6 6 13 1 1 1 7 7 19 5 5 12 8 8 11 9 9 11</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 11 11 8 9 9 10 14 15 14 15 15 12 17 17 13 18 18 7 19 20 19 20 20 12 13 13 11 21 21 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">109.3422 126.0811 116.4967 117.0265 123.5388 118.2752 118.186 122.4531 118.8959 118.6507 113.8328 109.2973 108.4378 109.2529 108.7345 107.0644 120.2685 120.361 119.3559 120.9967 119.3796 119.6222 112.5907 104.9299 111.2439 109.3559 109.9508 108.5755 119.6775 119.5015 120.8207 119.9429 121.1112 118.9418 119.3147 121.5457 119.1379</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 6 6 17 17 6 6 18 18 5 5 13 13 5 5 12</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 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">10 10 10 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">7 19 20 8 9 8 9 10 14 15 10 14 15 12 13 12 13 12 17 12 17 13 18 13 18 1 19 20 1 19 20 1 19 20 11 21 11 21 11 22 11 22 8 21 8 21 9 22 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">66.7275 -174.4262 -57.2082 -8.373 171.4105 179.0984 -1.118 94.4068 -28.0461 -144.4357 -93.0998 144.4473 28.0578 0.3017 -179.8752 -179.7453 0.0778 178.9595 -2.4359 -0.8245 177.7801 -179.4775 0.0714 0.3144 179.8633 -65.5445 178.2287 59.1039 56.9327 -59.2941 -178.4189 173.4634 57.2366 -61.8881 0.6929 179.9467 -177.9256 1.3281 0.3218 179.8352 -179.2261 0.2873 179.7787 0.5088 -0.042 -179.3119 179.7127 0.1875 -0.4663</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="-3.460776"
                                 y3="0.906454"
                                 z3="-1.411251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.311421"
                                 y3="1.015853"
                                 z3="-1.483028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.806996"
                                 y3="-0.883299"
                                 z3="-0.576857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.209616"
                                 y3="-0.415816"
                                 z3="1.234484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.025647"
                                 y3="0.025066"
                                 z3="-0.824844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.939623"
                                 y3="-0.284315"
                                 z3="0.698318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.303078"
                                 y3="0.546068"
                                 z3="0.997286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.558153"
                                 y3="0.845091"
                                 z3="-0.075729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.009734"
                                 y3="-1.317713"
                                 z3="0.954824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.078512"
                                 y3="0.253024"
                                 z3="-0.301969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.66693"
                                 y3="-0.081105"
                                 z3="-0.30354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.733352"
                                 y3="0.943198"
                                 z3="-0.562624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.295451"
                                 y3="-1.208975"
                                 z3="0.45957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.901214"
                                 y3="1.588909"
                                 z3="0.951518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.9927"
                                 y3="0.518672"
                                 z3="1.871511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.459582"
                                 y3="-1.271621"
                                 z3="1.719692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.275876"
                                 y3="1.642056"
                                 z3="-0.275475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.271171"
                                 y3="-2.186255"
                                 z3="1.544912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.086037"
                                 y3="0.71571"
                                 z3="-0.276443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.17553"
                                 y3="-0.827413"
                                 z3="-0.50495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.045193"
                                 y3="1.812147"
                                 z3="-1.155775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.040072"
                                 y3="-1.992007"
                                 z3="0.649426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.615929"
                                 y3="0.46277"
                                 z3="-1.648655">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H10N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.0972</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2O3/c11-6-5-9-7-1-3-8(4-2-7)10(12)13/h1-4,9,11H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,7,10,6,11,4,5,1,2,3/E:(1,2)(3,4)(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;s6;s6;s1s7;s5;s8s11;s9s11;s7;s7;s4;s8;s9;s10;s10;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">1.9898869 0.3734361 0.3308114</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.10414 -0.05948 -0.02402 0.03188 0.03535 0.07347 0.08171 0.08622 0.09287 0.10421 0.11567 0.12619 0.14111 0.14729 0.15031 0.15226 0.17380 0.19276 0.19979 0.20752 0.21447 0.24017 0.25775 0.26457 0.26783 0.27638 0.29723 0.30486 0.31584 0.31932 0.32696 0.32874 0.34130 0.34596 0.35658 0.36578 0.37326 0.38993 0.40085 0.40898 0.41701 0.42394 0.44073 0.45844 0.46404 0.48728 0.51978 0.53636 0.56235 0.57138 0.58316 0.59394 0.61842 0.62935 0.63796 0.65746 0.68982 0.69431 0.70700 0.72718 0.74919 0.80044 0.82569 0.83021 0.84464 0.85266 0.87086 0.89574 0.90527 0.92466 0.95578 0.96887 1.00626 1.02052 1.03769 1.06578 1.08551 1.10711 1.15109 1.18650 1.22470 1.27564 1.32675 1.35941 1.45873 1.50419 1.58445 1.63585 1.82053 22.25251 22.45442 22.53853 22.54967 22.58009 22.60789 22.70457 22.76669 31.35505 31.50932 41.46834 41.48801 41.61543</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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                             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 0.85955 0.94423 0.89204 1.09592 1.21195 1.15356 0.30393 0.45768 0.37996 1.13258 0.85896 0.97961 0.90550 1.32699 1.00524 1.02231 0.41971 0.24563 0.30886 1.13258 0.85896 0.97948 0.90580 1.16675 1.05281 1.13494 0.32570 0.27481 0.37597 1.15907 0.83123 0.81288 0.73951 0.96864 1.01425 1.14235 0.13046 0.21507 0.39538 1.15948 0.83053 0.89991 0.55584 1.02679 0.97215 0.99008 0.18894 0.10464 0.24029 1.17444 0.81406 0.77351 0.29657 0.84341 0.91530 0.80662 -0.05414 -0.14476 0.07019 1.17433 0.81425 0.73349 0.63918 0.84098 0.87512 0.91726 0.11903 0.15360 0.14649 1.17426 0.81412 0.74461 0.52349 0.93130 0.89037 0.83946 0.11434 0.12730 0.21122 1.17428 0.81413 0.74481 0.54158 0.90695 0.89435 0.85119 0.10443 0.14726 0.23642 1.17441 0.81428 0.75031 0.57799 0.89796 0.91879 0.77828 0.15451 0.17908 0.05836 1.17429 0.81405 0.76151 0.34682 0.79880 0.93197 0.87905 -0.02196 -0.14410 0.11567 1.17438 0.81400 0.75401 0.57157 0.91102 0.90290 0.80556 0.11215 0.15123 0.20556 1.17438 0.81404 0.75622 0.54702 0.93468 0.89524 0.78986 0.12287 0.14270 0.17157 0.50501 0.25113 0.50984 0.26775 0.50000 0.20012 0.51389 0.20705 0.51781 0.24734 0.51370 0.26462 0.51598 0.28455 0.50627 0.21010 0.50661 0.21208 0.48912 0.14935</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.1306 -2.1065 3.7799</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.3410</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.8950 -73.7516 -77.9400</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0304 -3.3308 -0.3269</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.3661 6.7773 2.5889 5.0304 -3.3308 -0.3269</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-81.9226 -14.4279 23.3909 7.8134 -19.5077 72.6840 8.0785 -15.6167 18.5820 -2.3653</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3380.2107 -388.3499 -454.1203 189.8622 141.0489 123.2498 77.0440 155.8947 95.2797 -626.7227 -653.5820 -137.6959 79.4674 48.2397 53.7033</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="-3.514155"
                                 y3="0.6784"
                                 z3="-1.487658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.451444"
                                 y3="1.159989"
                                 z3="-1.391036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.965584"
                                 y3="-0.851841"
                                 z3="-0.434856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.242618"
                                 y3="-0.485096"
                                 z3="1.055687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.127148"
                                 y3="0.094962"
                                 z3="-0.725552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.939064"
                                 y3="-0.317273"
                                 z3="0.594687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.315713"
                                 y3="0.519756"
                                 z3="1.004556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.531886"
                                 y3="0.831298"
                                 z3="-0.15787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.034365"
                                 y3="-1.32798"
                                 z3="0.88672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.226486"
                                 y3="0.398216"
                                 z3="-0.238432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.740327"
                                 y3="-0.047164"
                                 z3="-0.276614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.79835"
                                 y3="0.963864"
                                 z3="-0.580918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.358205"
                                 y3="-1.199126"
                                 z3="0.454738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.870954"
                                 y3="1.530597"
                                 z3="1.03282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.938887"
                                 y3="0.413327"
                                 z3="1.913949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.436379"
                                 y3="-1.344817"
                                 z3="1.570726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.259182"
                                 y3="1.601437"
                                 z3="-0.427433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.263962"
                                 y3="-2.211628"
                                 z3="1.464231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.020465"
                                 y3="1.162819"
                                 z3="-0.18625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.702616"
                                 y3="-0.605351"
                                 z3="-0.262872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.12397"
                                 y3="1.834445"
                                 z3="-1.15681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.108521"
                                 y3="-1.963134"
                                 z3="0.674686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.83855"
                                 y3="-0.029199"
                                 z3="-1.646098">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H10N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.0972</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2O3/c11-6-5-9-7-1-3-8(4-2-7)10(12)13/h1-4,9,11H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,7,10,6,11,4,5,1,2,3/E:(1,2)(3,4)(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;s6;s6;s1s7;s5;s8s11;s9s11;s7;s7;s4;s8;s9;s10;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.982896 0.000000 7.706914 2.286063 0.000000 3.072318 6.412105 6.395153 0.000000 6.710300 1.297042 1.297658 5.687149 0.000000 3.458125 5.040035 5.039969 1.392817 4.295003 0.000000 2.505131 7.207161 7.547878 1.471012 6.684623 2.552856 0.000000 3.268890 4.182781 4.810085 2.476331 3.775313 1.432254 3.032818 0.000000 4.717545 4.801519 4.174656 2.433856 3.766894 1.433309 3.827667 2.464608 0.000000 1.465089 7.801243 8.289223 2.527986 7.375987 3.466000 1.545736 3.720768 4.732924 0.000000 5.440832 2.372146 2.371564 4.222636 1.464588 2.830417 5.246554 2.439006 2.429844 5.983533 0.000000 4.416036 2.780946 3.653695 3.745056 2.489821 2.458041 4.431306 1.402167 2.826691 5.068158 1.414955 0.000000 5.571167 3.654306 2.776762 3.719799 2.489359 2.464689 5.010226 2.840837 1.398486 5.849851 1.417007 2.462630 0.000000 2.737291 6.781234 7.387038 2.111480 6.413279 2.709019 1.104721 2.716247 4.078442 2.176197 5.046569 4.048349 5.066690 0.000000 3.438254 8.130031 8.342553 2.102643 7.549647 3.357554 1.107550 4.009337 4.458035 2.171563 6.104432 5.382273 5.726123 1.779090 0.000000 3.822136 7.050712 6.726850 1.020749 6.188594 2.061662 2.137851 3.369067 2.563733 3.084752 4.747783 4.519187 3.957970 2.957398 2.338033 0.000000 2.657251 4.828395 5.772071 2.742337 4.647389 2.197420 2.729459 1.093040 3.461466 3.207547 3.426030 2.159512 3.933458 2.176044 3.751599 3.749513 0.000000 5.256393 5.772745 4.831626 2.657611 4.649208 2.190992 4.121279 3.458669 1.096974 5.041025 3.425291 3.923632 2.162328 4.581131 4.538469 2.341388 4.371306 0.000000 2.048730 8.557146 9.212477 3.460414 8.234972 4.411164 2.176633 4.500894 5.736432 1.103514 6.868808 5.835577 6.832063 2.498358 2.478384 4.006582 3.794444 6.060965 0.000000 2.135546 8.418899 8.673408 2.793680 7.874625 3.870752 2.189918 4.412479 4.927752 1.111055 6.467091 5.729242 6.131972 3.097753 2.521812 3.007444 4.093193 5.026396 1.798144 0.000000 4.791462 2.434519 3.976446 4.648584 2.687844 3.457419 5.109863 2.178542 3.919718 5.615474 2.166817 1.093432 3.443038 4.565766 6.089471 5.497568 2.503137 5.016664 6.256769 6.379720 0.000000 6.577836 3.978008 2.432023 4.611091 2.689615 3.464538 5.974601 3.933669 2.179564 6.822174 2.170594 3.443893 1.093187 6.093404 6.614716 4.673469 5.026156 2.512728 7.831681 7.008150 4.329587 0.000000 0.991081 6.406500 6.959891 2.804036 6.037581 2.951636 2.748637 2.876800 4.044211 2.022516 4.779323 3.917630 4.836837 3.100099 3.752400 3.498650 2.576533 4.589733 2.883195 2.391653 4.406148 5.796521 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0303639 0.3547344 0.3176584</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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 4427 LenP2D= 15351.</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= 4.71D-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= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-644.800801402482</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.909639196836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108837794354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.079312703290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169673506454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.101795084008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022482380718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.116912858282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015117774274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.120412298074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003499439792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122399462904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001987164831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122905982205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000506519301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122921112526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015130321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122921858042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000745516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122983100942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061242899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122983410471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000309529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122983364143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122983427277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122983431105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122983431503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122983431707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122983431711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.122983431705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-645.122983432</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.429310596028e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.047231835020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.896653845073e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65942771.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87896 IEndB=       87896 NGot=   939524096 MDV=   875302726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302726 LenY=   875279785</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">-2.80540772e+00 -8.28776741e-01 1.48714559e+00</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">0.008448829 0.012475886 -0.024154106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020512268 0.080332854 -0.052417353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060696965 -0.073929401 0.021269492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007105613 0.013517972 -0.002895969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065047140 -0.005141446 0.024851320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006986095 -0.008991949 0.008278417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003720254 -0.002602789 0.011619369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010106250 0.002214209 0.002403406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004743190 0.003871658 -0.000360346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013096951 0.006883158 0.006489128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011864612 0.000149556 0.004243536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014825740 0.006790033 -0.008449053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016193218 -0.006782633 -0.002435671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003939487 -0.008652020 0.000122969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003005550 -0.001869776 -0.002825494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002338753 -0.003914762 0.002464502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000391233 0.001518297 -0.000588183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002707934 -0.004204728 0.003577226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001145761 -0.004214387 0.005082242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002291239 -0.005033972 0.006398553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018159 -0.002187024 0.001088287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000843339 0.001982384 -0.000822384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004875629 -0.002211121 -0.002939889</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080332854</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019807008</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">-645.141480364563</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141493848685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013484122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141492084062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001764623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141494374334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002290272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141494433428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141494433089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141494451308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141494451662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141494451702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141494451697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-645.141494452</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">6.421992290042e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.022918613904e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.780829056010e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65942771.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87896 IEndB=       87896 NGot=   939524096 MDV=   875302726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302726 LenY=   875279785</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">-18.779200 -18.779166 -18.778094 -14.191529 -14.053217 -9.985267 -9.968514 -9.965293 -9.959868 -9.934646 -9.933499 -9.931408 -9.926852 -1.086703 -0.947042 -0.930853 -0.891142 -0.805330 -0.738456 -0.706690 -0.696081 -0.632925 -0.601494 -0.572756 -0.542073 -0.514567 -0.483131 -0.476549 -0.467482 -0.449494 -0.436295 -0.426572 -0.416436 -0.405682 -0.401869 -0.386216 -0.375992 -0.369375 -0.357609 -0.326945 -0.301418 -0.292510 -0.256346 -0.246494 -0.242814 -0.239005 -0.219260 -0.202619 -0.118752 -0.062068 -0.029992 0.021633 0.035699 0.067810 0.074826 0.081271 0.094713 0.100029 0.105673 0.112089 0.129561 0.142742 0.147389 0.152405 0.163518 0.174089 0.185089 0.187222 0.197677 0.225124 0.233222 0.259364 0.264612 0.274300 0.285992 0.291912 0.305290 0.311859 0.319218 0.329614 0.336044 0.341369 0.347427 0.355992 0.371489 0.376790 0.389567 0.396453 0.408338 0.417632 0.424224 0.453867 0.458103 0.474763 0.517611 0.538374 0.545879 0.553696 0.587025 0.594536 0.608355 0.618227 0.632934 0.662008 0.687215 0.691282 0.707296 0.741040 0.749193 0.790367 0.806065 0.826923 0.848243 0.858408 0.867323 0.891617 0.910018 0.924937 0.953490 0.959808 1.001362 1.006828 1.031279 1.067269 1.079852 1.089430 1.136660 1.184295 1.217187 1.279056 1.329829 1.375792 1.450066 1.508316 1.561625 1.603065 1.760495 22.248044 22.451480 22.529361 22.550981 22.573820 22.600176 22.693342 22.750007 31.362642 31.500587 41.453239 41.467663 41.574411</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">29.116875 29.117366 29.119061 22.046988 22.046417 15.957364 15.960036 15.958222 15.954538 15.954570 15.954421 15.954764 15.954586 2.483158 2.506729 2.811987 1.887562 1.616847 1.776948 1.630024 1.732805 1.930521 1.497665 1.658470 1.723396 1.235200 1.791592 1.367078 2.141842 1.679054 1.784371 1.368297 1.403274 1.878393 1.255969 1.517767 1.356726 1.499274 1.155055 1.422904 1.774150 1.687452 1.378215 2.259114 2.130865 2.369873 2.576481 1.715352 2.455164 1.393859 1.899321 1.486280 1.369875 2.067327 1.541503 1.440855 1.585782 2.052529 1.803378 1.616036 1.235420 1.431843 1.323101 1.693074 1.815628 1.549209 2.279617 1.983044 1.240079 1.967065 1.432723 1.481665 1.488878 2.046095 1.735068 1.701953 2.195683 1.562314 1.541065 1.326200 1.519080 1.814102 1.653854 2.096367 2.008215 2.208200 1.833527 1.978587 2.276523 1.633087 2.313642 2.107103 1.948956 1.893710 2.260138 2.053966 2.622430 2.232310 2.573992 2.783943 2.253047 2.686321 1.971598 2.660771 2.660106 2.554472 2.376599 2.366857 2.314082 2.661761 2.716384 2.324212 2.720467 2.842766 2.900575 2.825719 2.820644 2.652940 2.844385 2.800013 2.647753 2.891804 3.027191 2.948585 2.686503 2.585308 2.680542 2.573819 2.812363 2.826780 2.697261 3.881852 3.019107 3.908511 4.805941 4.748700 5.361396 57.411596 57.408150 57.411542 57.406533 57.381144 57.391539 57.399436 57.382885 80.066879 80.069926 105.852964 105.852097 105.838672</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.421992290042D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1394.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 09:23:05 2018</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">-0.431104 -0.205397 -0.207813 -0.408843 0.031336 0.504793 -0.413714 -0.370478 -0.415390 -0.303976 0.343893 -0.402389 -0.348582 0.243855 0.222409 0.299878 0.279052 0.234849 0.221680 0.199475 0.283630 0.281311 0.361524</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">-9.98527 -9.96851 -9.96529 -9.95987 -9.93465 -9.93350 -9.93141 -9.92685 -1.08670 -0.94704 -0.93085 -0.89114 -0.80533 -0.73846 -0.70669 -0.69608 -0.63293 -0.60149 -0.57276 -0.54207 -0.51457 -0.48313 -0.47655 -0.46748 -0.44949 -0.43630 -0.42657 -0.41644 -0.40568 -0.40187 -0.38622 -0.37599 -0.36937 -0.35761 -0.32694 -0.30142 -0.29251 -0.25635 -0.24649 -0.24281 -0.23901 -0.21926 -0.20262</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.11875 -0.06207 -0.02999 0.02163 0.03570 0.06781 0.07483 0.08127 0.09471 0.10003 0.10567 0.11209 0.12956 0.14274 0.14739 0.15240 0.16352 0.17409 0.18509 0.18722 0.19768 0.22512 0.23322 0.25936 0.26461 0.27430 0.28599 0.29191 0.30529 0.31186 0.31922 0.32961 0.33604 0.34137 0.34743 0.35599 0.37149 0.37679 0.38957 0.39645 0.40834 0.41763 0.42422 0.45387 0.45810 0.47476 0.51761 0.53837 0.54588 0.55370 0.58702 0.59454 0.60835 0.61823 0.63293 0.66201 0.68721 0.69128 0.70730 0.74104 0.74919 0.79037 0.80606 0.82692 0.84824 0.85841 0.86732 0.89162 0.91002 0.92494 0.95349 0.95981 1.00136 1.00683 1.03128 1.06727 1.07985 1.08943 1.13666 1.18429 1.21719 1.27906 1.32983 1.37579 1.45007 1.50832 1.56163 1.60307 1.76050 22.24804 22.45148 22.52936 22.55098 22.57382 22.60018 22.69334 22.75001 31.36264 31.50059 41.45324 41.46766 41.57441</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">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">1.13236 0.85950 0.94770 0.90518 1.14807 1.18370 1.10341 0.36141 0.41961 0.37581 1.13275 0.85885 0.98909 0.93003 1.32459 0.95799 1.00577 0.44112 0.25809 0.33183 1.13275 0.85885 0.98886 0.93014 1.14918 1.02810 1.11119 0.34729 0.29701 0.38967 1.15908 0.83124 0.81213 0.73998 0.96897 1.00542 1.14568 0.13198 0.20656 0.40888 1.15966 0.83048 0.89299 0.64645 0.99916 0.94653 0.96500 0.17572 0.10890 0.25739 1.17446 0.81408 0.77244 0.31230 0.83657 0.91133 0.80602 -0.05941 -0.12520 0.09276 1.17431 0.81427 0.73414 0.63013 0.84841 0.87240 0.91987 0.11083 0.16379 0.13936 1.17431 0.81413 0.74625 0.53770 0.92758 0.88522 0.82624 0.09863 0.12975 0.21006 1.17431 0.81414 0.74417 0.55430 0.90288 0.89053 0.84191 0.09554 0.14756 0.23704 1.17444 0.81428 0.74786 0.58726 0.86992 0.96022 0.74777 0.11804 0.21361 0.05342 1.17433 0.81407 0.76275 0.35240 0.78873 0.92912 0.87576 -0.06201 -0.13643 0.11962 1.17440 0.81401 0.75533 0.57306 0.90901 0.90163 0.79765 0.09792 0.15014 0.20300 1.17440 0.81405 0.75698 0.55072 0.93477 0.89263 0.78256 0.12355 0.13884 0.17605 0.51165 0.24587 0.51153 0.26601 0.49805 0.20149 0.51185 0.21090 0.51399 0.25987 0.51453 0.25962 0.51352 0.29522 0.50679 0.20818 0.50695 0.20824 0.48576 0.15690</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">-0.436746 -0.230106 -0.233056 -0.409920 0.017726 0.464643 -0.407509 -0.349871 -0.402386 -0.286812 0.381651 -0.376166 -0.344540 0.242483 0.222459 0.300461 0.277252 0.226148 0.225846 0.191255 0.285033 0.284809 0.357346</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">-3.20758762e+00 -8.39819911e-01 1.61228731e+00</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">-8.1529 -2.1346 4.0980</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.3712</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.7095 -72.9361 -78.1820</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1785 -4.4436 0.1191</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.1003 7.6731 2.4272 3.1785 -4.4436 0.1191</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-117.1924 -14.0567 26.4584 0.0078 -16.5533 74.8492 8.0632 -16.0933 17.7620 -1.9747</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3613.5052 -388.2653 -421.2985 127.7925 112.2040 90.7069 75.1157 128.4260 100.3166 -640.3335 -681.7353 -132.4683 80.2787 46.9430 49.0709</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">-645.1414945</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.997E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.722E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.5093263,5.7047478,1.8045785,2.3631689,-3.3037213,0.0885276</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C8H10N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.2075876 -0.8398199 1.6122873</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="-3.5141554"
                        y3="0.67839992"
                        z3="-1.48765843">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015463 -0.000042007 -0.000024398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003389 0.000030390 -0.000038192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008801 -0.000026733 -0.000000655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000048988 0.000074422 0.000069122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000066794 -0.000007951 0.000027101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006462 0.000000958 -0.000026780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000019943 -0.000044792 -0.000056493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016872 0.000001368 0.000018032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027757 -0.000014739 0.000010396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000027565 -0.000021949 0.000103966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018748 0.000005630 -0.000015799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016204 0.000013706 -0.000024320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018203 -0.000010906 0.000002926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010851 -0.000006461 -0.000007962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002787 0.000004329 0.000023743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016252 -0.000005253 -0.000040097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000014844 -0.000017031 -0.000015096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002306 0.000009253 0.000005820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011243 0.000016659 -0.000002774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002135 0.000020728 -0.000009753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002441 -0.000004009 -0.000003983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003739 0.000004502 -0.000000158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009513 0.000019886 0.000005353</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.45144356"
                        y3="1.15998891"
                        z3="-1.39103607"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.96558372"
                        y3="-0.85184138"
                        z3="-0.43485581"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.2426176"
                        y3="-0.48509625"
                        z3="1.0556868"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.1271483"
                        y3="0.09496244"
                        z3="-0.72555152"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.93906358"
                        y3="-0.31727333"
                        z3="0.59468705"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.31571276"
                        y3="0.51975595"
                        z3="1.00455636"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.53188632"
                        y3="0.83129837"
                        z3="-0.15786985"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0343652"
                        y3="-1.32798045"
                        z3="0.88671976"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.22648556"
                        y3="0.39821579"
                        z3="-0.23843174"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7403268"
                        y3="-0.04716443"
                        z3="-0.27661446"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.79835014"
                        y3="0.9638636"
                        z3="-0.58091795"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.35820515"
                        y3="-1.19912617"
                        z3="0.45473771"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.87095362"
                        y3="1.53059696"
                        z3="1.0328199"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.93888652"
                        y3="0.41332686"
                        z3="1.91394897"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.43637908"
                        y3="-1.34481701"
                        z3="1.57072625"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.25918156"
                        y3="1.60143668"
                        z3="-0.42743331"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.26396212"
                        y3="-2.21162773"
                        z3="1.46423099"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.02046489"
                        y3="1.1628189"
                        z3="-0.18624981"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.70261556"
                        y3="-0.60535078"
                        z3="-0.26287209"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.12397036"
                        y3="1.83444515"
                        z3="-1.15681014"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.10852064"
                        y3="-1.96313354"
                        z3="0.67468646"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.83855031"
                        y3="-0.02919945"
                        z3="-1.64609808"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" 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/c11-6-5-9-7-1-3-8(4-2-7)10(12)13/h1-4,9,11H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,7,10,6,11,4,5,1,2,3/E:(1,2)(3,4)(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;s6;s6;s1s7;s5;s8s11;s9s11;s7;s7;s4;s8;s9;s10;s10;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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266154</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="-3.51416"
                        y3="0.6784"
                        z3="-1.48766"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.45144"
                        y3="1.15999"
                        z3="-1.39104"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.96558"
                        y3="-0.85184"
                        z3="-0.43486"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.24262"
                        y3="-0.4851"
                        z3="1.05569"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.12715"
                        y3="0.09496"
                        z3="-0.72555"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.93906"
                        y3="-0.31727"
                        z3="0.59469"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.31571"
                        y3="0.51976"
                        z3="1.00456"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.53189"
                        y3="0.8313"
                        z3="-0.15787"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.03437"
                        y3="-1.32798"
                        z3="0.88672"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.22649"
                        y3="0.39822"
                        z3="-0.23843"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.74033"
                        y3="-0.04716"
                        z3="-0.27661"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.79835"
                        y3="0.96386"
                        z3="-0.58092"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.35821"
                        y3="-1.19913"
                        z3="0.45474"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.87095"
                        y3="1.5306"
                        z3="1.03282"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.93889"
                        y3="0.41333"
                        z3="1.91395"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.43638"
                        y3="-1.34482"
                        z3="1.57073"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.25918"
                        y3="1.60144"
                        z3="-0.42743"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.26396"
                        y3="-2.21163"
                        z3="1.46423"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.02046"
                        y3="1.16282"
                        z3="-0.18625"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.70262"
                        y3="-0.60535"
                        z3="-0.26287"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.12397"
                        y3="1.83445"
                        z3="-1.15681"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.10852"
                        y3="-1.96313"
                        z3="0.67469"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.83855"
                        y3="-0.0292"
                        z3="-1.6461"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C8H10N2O3"/>
               <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/c11-6-5-9-7-1-3-8(4-2-7)10(12)13/h1-4,9,11H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,7,10,6,11,4,5,1,2,3/E:(1,2)(3,4)(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;s6;s6;s1s7;s5;s8s11;s9s11;s7;s7;s4;s8;s9;s10;s10;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-24518.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=000266154-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">000266154</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">0.000244 0.000056 0.060115 0.019670</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">-6.430534e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">757.4949792877</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="-3.514155"
                                 y3="0.6784"
                                 z3="-1.487658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.451444"
                                 y3="1.159989"
                                 z3="-1.391036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.965584"
                                 y3="-0.851841"
                                 z3="-0.434856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.242618"
                                 y3="-0.485096"
                                 z3="1.055687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.127148"
                                 y3="0.094962"
                                 z3="-0.725552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.939064"
                                 y3="-0.317273"
                                 z3="0.594687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.315713"
                                 y3="0.519756"
                                 z3="1.004556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.531886"
                                 y3="0.831298"
                                 z3="-0.15787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.034365"
                                 y3="-1.32798"
                                 z3="0.88672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.226486"
                                 y3="0.398216"
                                 z3="-0.238432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.740327"
                                 y3="-0.047164"
                                 z3="-0.276614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.79835"
                                 y3="0.963864"
                                 z3="-0.580918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.358205"
                                 y3="-1.199126"
                                 z3="0.454738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.870954"
                                 y3="1.530597"
                                 z3="1.03282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.938887"
                                 y3="0.413327"
                                 z3="1.913949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.436379"
                                 y3="-1.344817"
                                 z3="1.570726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.259182"
                                 y3="1.601437"
                                 z3="-0.427433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.263962"
                                 y3="-2.211628"
                                 z3="1.464231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.020465"
                                 y3="1.162819"
                                 z3="-0.18625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.702616"
                                 y3="-0.605351"
                                 z3="-0.262872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.12397"
                                 y3="1.834445"
                                 z3="-1.15681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.108521"
                                 y3="-1.963134"
                                 z3="0.674686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.83855"
                                 y3="-0.029199"
                                 z3="-1.646098">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H10N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.0972</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2O3/c11-6-5-9-7-1-3-8(4-2-7)10(12)13/h1-4,9,11H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,7,10,6,11,4,5,1,2,3/E:(1,2)(3,4)(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;s6;s6;s1s7;s5;s8s11;s9s11;s7;s7;s4;s8;s9;s10;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.982896 0.000000 7.706914 2.286062 0.000000 3.072317 6.412106 6.395154 0.000000 6.710299 1.297043 1.297658 5.687149 0.000000 3.458124 5.040036 5.039970 1.392817 4.295003 0.000000 2.505130 7.207161 7.547879 1.471011 6.684623 2.552855 0.000000 3.268890 4.182781 4.810085 2.476332 3.775312 1.432254 3.032818 0.000000 4.717544 4.801520 4.174656 2.433856 3.766894 1.433309 3.827667 2.464607 0.000000 1.465088 7.801244 8.289224 2.527987 7.375987 3.466000 1.545736 3.720769 4.732924 0.000000 5.440832 2.372146 2.371564 4.222637 1.464588 2.830417 5.246555 2.439005 2.429844 5.983534 0.000000 4.416035 2.780947 3.653695 3.745056 2.489821 2.458041 4.431306 1.402167 2.826691 5.068159 1.414956 0.000000 5.571167 3.654306 2.776762 3.719799 2.489359 2.464690 5.010226 2.840837 1.398486 5.849851 1.417007 2.462630 0.000000 2.737290 6.781235 7.387038 2.111480 6.413279 2.709019 1.104721 2.716248 4.078442 2.176197 5.046569 4.048349 5.066690 0.000000 3.438254 8.130032 8.342553 2.102643 7.549647 3.357554 1.107551 4.009338 4.458036 2.171563 6.104432 5.382273 5.726123 1.779090 0.000000 3.822136 7.050713 6.726850 1.020749 6.188593 2.061662 2.137852 3.369067 2.563732 3.084753 4.747783 4.519187 3.957970 2.957398 2.338034 0.000000 2.657250 4.828396 5.772071 2.742337 4.647390 2.197420 2.729459 1.093041 3.461466 3.207547 3.426031 2.159513 3.933458 2.176044 3.751599 3.749513 0.000000 5.256393 5.772746 4.831626 2.657612 4.649208 2.190993 4.121279 3.458669 1.096974 5.041026 3.425291 3.923632 2.162328 4.581132 4.538470 2.341388 4.371306 0.000000 2.048730 8.557147 9.212477 3.460414 8.234972 4.411164 2.176632 4.500895 5.736432 1.103514 6.868809 5.835577 6.832063 2.498357 2.478384 4.006583 3.794444 6.060965 0.000000 2.135546 8.418900 8.673409 2.793680 7.874625 3.870752 2.189918 4.412479 4.927752 1.111055 6.467092 5.729242 6.131972 3.097754 2.521812 3.007444 4.093193 5.026396 1.798145 0.000000 4.791462 2.434520 3.976446 4.648583 2.687844 3.457418 5.109863 2.178542 3.919718 5.615474 2.166816 1.093431 3.443037 4.565766 6.089471 5.497567 2.503137 5.016664 6.256768 6.379721 0.000000 6.577835 3.978008 2.432024 4.611092 2.689615 3.464539 5.974602 3.933669 2.179565 6.822175 2.170594 3.443894 1.093188 6.093405 6.614717 4.673470 5.026157 2.512729 7.831681 7.008151 4.329587 0.000000 0.991081 6.406501 6.959891 2.804036 6.037580 2.951635 2.748637 2.876800 4.044211 2.022517 4.779323 3.917630 4.836837 3.100099 3.752400 3.498650 2.576533 4.589733 2.883195 2.391654 4.406148 5.796521 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="-3.248305"
                                 y3="-1.513083"
                                 z3="0.918819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.634999"
                                 y3="-1.570558"
                                 z3="-0.254917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.15635"
                                 y3="0.558626"
                                 z3="0.393812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.18226"
                                 y3="1.126526"
                                 z3="-0.236666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.302245"
                                 y3="-0.352294"
                                 z3="0.040763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.849387"
                                 y3="0.728268"
                                 z3="-0.167533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.297033"
                                 y3="0.331965"
                                 z3="-0.775024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.429911"
                                 y3="-0.607846"
                                 z3="-0.467849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.142112"
                                 y3="1.690531"
                                 z3="0.213723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.068312"
                                 y3="-0.469503"
                                 z3="0.298325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.88651"
                                 y3="0.016416"
                                 z3="-0.028263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.927488"
                                 y3="-0.953561"
                                 z3="-0.404456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.49427"
                                 y3="1.341108"
                                 z3="0.286775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.912515"
                                 y3="-0.36338"
                                 z3="-1.54252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.00314"
                                 y3="1.01795"
                                 z3="-1.282473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.381041"
                                 y3="2.096792"
                                 z3="0.010314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.166271"
                                 y3="-1.373154"
                                 z3="-0.726336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.165626"
                                 y3="2.717929"
                                 z3="0.444162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.903452"
                                 y3="-1.010351"
                                 z3="-0.178925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.484772"
                                 y3="0.222237"
                                 z3="1.061542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.262875"
                                 y3="-1.969539"
                                 z3="-0.630055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.25823"
                                 y3="2.068404"
                                 z3="0.57394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.522969"
                                 y3="-1.090659"
                                 z3="1.44578">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H10N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.0972</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10N2O3/c11-6-5-9-7-1-3-8(4-2-7)10(12)13/h1-4,9,11H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,7,10,6,11,4,5,1,2,3/E:(1,2)(3,4)(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;s6;s6;s1s7;s5;s8s11;s9s11;s7;s7;s4;s8;s9;s10;s10;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">2.0303643 0.3547344 0.3176584</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= 4427 LenP2D= 15351.</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= 4.71D-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= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-644.805162812056</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.864776582730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059613770674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.957286426060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092509843330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.458732809151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.498553616910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.981529872138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.522797062987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.038466325645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056936453507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.057384095277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018917769631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.063435129083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006051033807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.121833782546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058398653462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.140709452677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018875670131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141380177829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000670725152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141478670934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098493105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141481321403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002650469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141518638079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037316676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141518681026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141518505194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000175832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141518790049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141518909213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141518912988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141518913246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141518913285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.141518913274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-645.141518913</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">6.421990352776e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.022918147612e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.780826141332e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65943019.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88144 IEndB=       88144 NGot=   939524096 MDV=   875302478</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302478 LenY=   875279537</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523712 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=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= 1.03D+03 2.92D+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= 4.40D+02 6.11D+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= 1.46D+00 1.28D-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= 1.41D-03 6.10D-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= 3.19D-07 6.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 3.66D-11 1.02D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 8.85D-15 1.26D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 335 with 72 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 128.84 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">213.621 -14.011 112.071 11.182 11.671 60.823</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">484.966 -49.463 281.545 34.010 46.238 99.976</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">PT871.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 09:26:51 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.77920 -18.77917 -18.77810 -14.19153 -14.05321 -9.98528 -9.96852 -9.96529 -9.95988 -9.93465 -9.93351 -9.93142 -9.92686 -1.08671 -0.94705 -0.93086 -0.89114 -0.80534 -0.73846 -0.70669 -0.69608 -0.63293 -0.60150 -0.57276 -0.54208 -0.51457 -0.48313 -0.47655 -0.46748 -0.44950 -0.43629 -0.42657 -0.41644 -0.40569 -0.40187 -0.38622 -0.37600 -0.36938 -0.35761 -0.32695 -0.30142 -0.29252 -0.25635 -0.24650 -0.24282 -0.23901 -0.21926 -0.20262</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.11875 -0.06207 -0.03000 0.02163 0.03569 0.06780 0.07482 0.08127 0.09471 0.10003 0.10567 0.11208 0.12956 0.14274 0.14738 0.15239 0.16350 0.17408 0.18508 0.18722 0.19766 0.22512 0.23319 0.25931 0.26460 0.27429 0.28599 0.29188 0.30528 0.31183 0.31918 0.32957 0.33599 0.34134 0.34744 0.35596 0.37149 0.37677 0.38955 0.39640 0.40832 0.41760 0.42421 0.45386 0.45806 0.47476 0.51761 0.53837 0.54588 0.55368 0.58704 0.59453 0.60833 0.61821 0.63291 0.66201 0.68721 0.69127 0.70728 0.74102 0.74918 0.79037 0.80608 0.82691 0.84826 0.85840 0.86732 0.89162 0.91002 0.92492 0.95349 0.95980 1.00137 1.00683 1.03127 1.06725 1.07985 1.08942 1.13666 1.18428 1.21716 1.27905 1.32980 1.37576 1.45006 1.50831 1.56163 1.60305 1.76051 22.24804 22.45147 22.52935 22.55098 22.57381 22.60017 22.69334 22.75000 31.36264 31.50059 41.45323 41.46766 41.57441</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">-0.436738 -0.230088 -0.233056 -0.409804 0.017748 0.464507 -0.407613 -0.349881 -0.402360 -0.286796 0.381557 -0.376135 -0.344509 0.242511 0.222465 0.300453 0.277259 0.226175 0.225865 0.191256 0.285042 0.284796 0.357345</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">-0.079393 -0.230088 -0.233056 -0.109351 0.017748 0.464507 0.057363 -0.072621 -0.176185 0.130325 0.381557 -0.091093 -0.059712</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">-3.30561579e+00 1.61858282e+00 -2.16878704e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.13621117e+02 -1.40107963e+01 1.12070619e+02 1.11821303e+01 1.16706399e+01 6.08233727e+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">-8.8157 -2.9548 -0.0002 0.0006 0.0007 7.8064 41.8310 50.7228 84.1680</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">41.6618 50.7094 84.1619 96.0224 116.6037 168.9523 251.5269 270.2734 308.8136 344.4985 377.4050 422.5944 444.4596 484.4972 498.1009 514.0906 537.5641 612.8162 627.9473 664.9488 727.5857 746.2373 799.1722 819.3014 841.2096 849.1696 898.5341 976.1724 983.2418 990.6820 1003.4038 1060.4906 1090.5880 1100.0731 1124.8289 1177.6469 1182.6781 1233.7576 1248.8450 1291.8778 1313.8831 1330.6813 1347.8539 1353.4676 1374.1938 1392.6946 1447.5995 1459.2122 1463.2883 1485.0185 1520.6029 1586.5193 1624.1731 2962.4362 2996.7656 3064.2978 3077.1371 3124.7252 3162.6444 3180.4371 3183.8829 3553.8896 3560.2865</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">5.1454 6.9724 5.2928 4.3444 4.2727 5.8646 5.2148 4.5258 3.8036 2.1119 1.5170 2.7037 4.8629 1.3936 2.6501 3.3925 2.2288 6.1607 6.9440 4.7138 4.8608 5.7234 4.9536 1.3409 1.7131 3.0795 1.7108 1.3176 1.3413 3.1371 3.0492 2.0978 2.8860 2.7449 1.3284 1.3031 1.4767 3.4296 1.2760 1.5015 1.8273 1.2528 4.9818 1.3104 1.2942 3.1886 3.1076 1.1015 1.2288 1.9369 2.6702 5.2806 6.4018 1.0676 1.0620 1.0998 1.0983 1.0903 1.0885 1.0944 1.0964 1.0767 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0053 0.0106 0.0221 0.0236 0.0342 0.0986 0.1944 0.1948 0.2137 0.1477 0.1273 0.2845 0.5660 0.1927 0.3874 0.5283 0.3795 1.3631 1.6133 1.2280 1.5161 1.8778 1.8640 0.5303 0.7142 1.3083 0.8138 0.7398 0.7640 1.8141 1.8088 1.3900 2.0224 1.9571 0.9903 1.0647 1.2169 3.0757 1.1725 1.4764 1.8586 1.3070 5.3324 1.4143 1.4399 3.6439 3.8368 1.3818 1.5502 2.5167 3.6377 7.8311 9.9499 5.5204 5.6193 6.0846 6.1274 6.2724 6.4148 6.5225 6.5483 8.0120 7.9635</array>
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               </property>
               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
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               <property dictRef="cc:zeropoint">
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                             units="nonsi:hartree">-644.952463</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-644.951518</scalar>
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-645.004185</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000008302 0.000010580 -0.000009071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000053986 0.000011852 -0.000038542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000044523 0.000008220 -0.000019028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000024512 0.000008131 -0.000000136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000003752 0.000019724 -0.000013567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000062615 0.000070865 -0.000072061</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.451444"
                        y3="1.159989"
                        z3="-1.391036"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.965584"
                        y3="-0.851841"
                        z3="-0.434856"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.242618"
                        y3="-0.485096"
                        z3="1.055687"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.127148"
                        y3="0.094962"
                        z3="-0.725552"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.939064"
                        y3="-0.317273"
                        z3="0.594687"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.315713"
                        y3="0.519756"
                        z3="1.004556"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.531886"
                        y3="0.831298"
                        z3="-0.15787"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.034365"
                        y3="-1.32798"
                        z3="0.88672"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.226486"
                        y3="0.398216"
                        z3="-0.238432"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.740327"
                        y3="-0.047164"
                        z3="-0.276614"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.79835"
                        y3="0.963864"
                        z3="-0.580918"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.358205"
                        y3="-1.199126"
                        z3="0.454738"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.870954"
                        y3="1.530597"
                        z3="1.03282"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.938887"
                        y3="0.413327"
                        z3="1.913949"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.436379"
                        y3="-1.344817"
                        z3="1.570726"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.259182"
                        y3="1.601437"
                        z3="-0.427433"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.263962"
                        y3="-2.211628"
                        z3="1.464231"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.020465"
                        y3="1.162819"
                        z3="-0.18625"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.702616"
                        y3="-0.605351"
                        z3="-0.262872"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.12397"
                        y3="1.834445"
                        z3="-1.15681"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.108521"
                        y3="-1.963134"
                        z3="0.674686"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.83855"
                        y3="-0.029199"
                        z3="-1.646098"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" 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/c11-6-5-9-7-1-3-8(4-2-7)10(12)13/h1-4,9,11H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,7,10,6,11,4,5,1,2,3/E:(1,2)(3,4)(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;s6;s6;s1s7;s5;s8s11;s9s11;s7;s7;s4;s8;s9;s10;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
