<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021556</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.9014"
                        y3="1.1294"
                        z3="-0.0002"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.8930"
                        y3="-1.1321"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.6122"
                        y3="-0.3062"
                        z3="0.0026"/>
                  <atom elementType="N" id="a4" x3="0.6326" y3="0.3129" z3="0.0025"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.9493"
                        y3="0.1601"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.9697"
                        y3="-0.1539"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.5295"
                        y3="-1.0870"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.5217"
                        y3="1.0845"
                        z3="-0.0010"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.9280"
                        y3="-0.8700"
                        z3="-0.0027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.9201"
                        y3="0.8671"
                        z3="-0.0024"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.1029"
                        y3="0.4944"
                        z3="-0.0025"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.0945"
                        y3="-0.4973"
                        z3="-0.0020"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.5855"
                        y3="0.5666"
                        z3="0.0030"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5772"
                        y3="-0.5686"
                        z3="0.0022"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.0159"
                        y3="-2.0381"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.0078"
                        y3="2.0352"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.7107"
                        y3="-1.6147"
                        z3="-0.0042"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.7031"
                        y3="1.6115"
                        z3="-0.0038"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.9711"
                        y3="1.1370"
                        z3="-0.0036"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.9627"
                        y3="-1.1401"
                        z3="-0.0027"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3714"
                        y3="1.6509"
                        z3="0.0034"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.3707"
                        y3="-1.6545"
                        z3="0.0023"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 8 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</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/C10H8N2O2/c1-3-9(13-5-1)7-11-12-8-10-4-2-6-14-10/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,11,12,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1;s2;s5;s6;s7;s8;s1s9;s2s10;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;/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-27808.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=000021556.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000021556</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 11 6 12 4 13 14 7 13 8 14 9 15 10 16 11 17 12 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.3587 1.359 1.3451 1.3589 1.3903 1.3073 1.292 1.3755 1.4231 1.3559 1.4529 1.4152 1.0809 1.4152 1.0807 1.3756 1.0804 1.3755 1.0804 1.0801 1.0803 1.1052 1.1054</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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">5 6 4 3 1 1 7 2 2 8 5 5 9 6 6 10 7 7 11 8 8 12 1 1 9 2 2 10 3 3 5 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">11 12 13 14 7 13 13 8 14 14 9 15 15 10 16 16 11 17 17 12 18 18 9 19 19 10 20 20 5 21 21 6 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">106.6304 105.497 111.6726 110.5356 110.5631 117.8897 131.5472 112.6295 116.7622 130.6083 106.1297 126.6809 127.1893 105.1877 127.5823 127.23 106.1248 127.6052 126.27 106.1208 127.611 126.2682 110.5519 115.6363 133.8118 110.5651 115.6352 133.7997 121.5185 120.7143 117.7671 120.395 122.2539 117.3511</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">11 11 5 5 12 12 6 6 13 4 4 3 3 1 1 13 13 1 1 7 7 2 2 14 14 2 2 8 8 5 5 15 15 6 6 16 16 7 7 17 17 8 8 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">5 5 11 11 6 6 12 12 4 13 13 14 14 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">7 13 9 19 8 14 10 20 14 5 21 6 22 9 15 9 15 3 21 3 21 10 16 10 16 4 22 4 22 11 17 11 17 12 18 12 18 1 19 1 19 2 20 2 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-0.0032 179.9838 0.008 179.9987 -0.0043 179.9915 0.0124 -179.9972 179.9954 179.8926 -0.0112 179.9249 -0.0151 -0.0026 179.9934 -179.9872 0.0088 -179.9199 -0.0133 0.0639 179.9704 -0.0051 179.9978 179.9999 0.0028 -179.9857 -0.0428 0.0091 179.952 0.0072 -179.9945 -179.9887 0.0096 0.0122 179.9959 -179.9907 -0.007 -0.0095 -179.9979 179.9921 0.0037 -0.0155 179.9964 -179.9995 0.0124</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4313 LenP2D= 14685.</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= 156 RedAO= T EigKep= 2.26D-03 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 5 out of a maximum of 112</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.01388 0.01424 0.01783 0.01995 0.02021 0.02038 0.02120 0.02124 0.02171 0.02181 0.02230 0.02244 0.02291 0.02323 0.02373 0.02373 0.02501 0.02918 0.03120 0.13435 0.15987 0.16000 0.16000 0.16000 0.16003 0.16052 0.16161 0.16844 0.21954 0.22054 0.22191 0.22728 0.24019 0.24993 0.25068 0.29998 0.32129 0.33113 0.33795 0.35890 0.35935 0.35949 0.35961 0.35982 0.36023 0.37540 0.39598 0.40990 0.42014 0.44332 0.45322 0.46030 0.49105 0.51072 0.51814 0.52922 0.53390 0.55741 0.67394 0.75043</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.29990719D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00203174 0.00000207 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000107 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">2.68468 2.64663 2.68411 2.64722 2.69609 2.50573 2.50638 2.64168 2.72080 2.64290 2.72029 2.71810 2.05474 2.71753 2.05474 2.62607 2.05622 2.62587 2.05623 2.05315 2.05320 2.08337 2.08342 1.86037 1.86111 1.93906 1.93866 1.90112 2.02775 2.35431 1.90055 2.02888 2.35376 1.87319 2.17735 2.23265 1.87310 2.17734 2.23275 1.86819 2.21638 2.19862 1.86886 2.21583 2.19850 1.92192 2.01945 2.34182 1.92116 2.01887 2.34315 2.10234 2.12428 2.05656 2.10351 2.12263 2.05705 -0.00003 -3.14159 0.00002 -3.14157 -0.00001 3.14158 0.00000 3.14159 -3.14156 -3.14151 0.00000 -3.14157 -0.00004 0.00004 -3.14157 3.14158 -0.00002 3.14155 0.00004 0.00001 -3.14150 0.00002 -3.14158 -3.14157 0.00001 3.14155 0.00001 -0.00004 -3.14158 -0.00003 3.14157 3.14158 -0.00001 -0.00002 3.14158 3.14158 0.00000 0.00001 3.14159 -3.14159 -0.00001 0.00002 -3.14158 -3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">0.00007 -0.00059 0.00012 -0.00074 0.00021 -0.00030 -0.00060 0.00020 0.00011 -0.00021 0.00017 0.00010 0.00004 0.00018 0.00004 0.00047 0.00002 0.00057 0.00003 -0.00001 -0.00004 0.00009 0.00009 -0.00007 -0.00027 0.00032 0.00034 0.00012 -0.00025 0.00013 0.00033 -0.00047 0.00014 -0.00009 0.00021 -0.00013 -0.00009 0.00022 -0.00013 -0.00024 0.00005 0.00019 -0.00039 0.00014 0.00025 0.00028 -0.00012 -0.00016 0.00042 -0.00012 -0.00030 0.00028 -0.00012 -0.00016 0.00005 0.00010 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">-0.00025 0.00002 -0.00033 0.00011 -0.00012 0.00005 -0.00002 0.00024 0.00006 0.00030 -0.00005 0.00004 0.00003 0.00009 0.00003 0.00017 0.00004 0.00016 0.00004 0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00011 0.00022 0.00017 0.00014 0.00019 -0.00033 0.00023 0.00016 -0.00039 -0.00011 0.00010 0.00001 -0.00017 0.00020 -0.00004 -0.00005 0.00004 0.00001 -0.00006 0.00002 0.00004 0.00006 0.00004 -0.00009 0.00010 -0.00004 -0.00007 -0.00006 0.00002 0.00004 -0.00011 0.00015 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">0.00073 -0.00119 0.00101 -0.00170 0.00076 -0.00060 -0.00078 -0.00025 0.00010 -0.00121 0.00060 0.00021 0.00002 0.00029 0.00002 0.00041 -0.00005 0.00068 -0.00003 -0.00006 -0.00012 0.00022 0.00017 -0.00042 -0.00103 0.00063 0.00092 0.00004 -0.00143 0.00138 0.00051 -0.00215 0.00164 0.00021 0.00078 -0.00099 0.00033 0.00054 -0.00086 -0.00072 -0.00009 0.00081 -0.00124 0.00033 0.00091 0.00089 -0.00048 -0.00041 0.00143 -0.00021 -0.00122 0.00139 -0.00056 -0.00083 0.00053 0.00024 -0.00077 0.00006 0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00012 0.00001 -0.00003 0.00005 -0.00007 -0.00004 -0.00002 0.00002 0.00008 -0.00004 0.00003 -0.00010 -0.00005 -0.00002 -0.00003 0.00000 0.00006 -0.00001 0.00005 -0.00003 0.00005 0.00003 0.00002 0.00000 0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">0.00049 -0.00117 0.00069 -0.00159 0.00064 -0.00054 -0.00080 -0.00001 0.00016 -0.00091 0.00055 0.00025 0.00005 0.00038 0.00005 0.00058 -0.00001 0.00084 0.00001 -0.00005 -0.00012 0.00023 0.00020 -0.00046 -0.00113 0.00085 0.00108 0.00018 -0.00124 0.00106 0.00073 -0.00198 0.00125 0.00010 0.00088 -0.00098 0.00016 0.00074 -0.00090 -0.00077 -0.00005 0.00082 -0.00130 0.00036 0.00094 0.00095 -0.00044 -0.00051 0.00154 -0.00025 -0.00129 0.00133 -0.00053 -0.00079 0.00042 0.00039 -0.00081 0.00006 0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00004 -0.00012 0.00001 -0.00003 0.00005 -0.00007 -0.00004 -0.00002 0.00002 0.00009 -0.00004 0.00003 -0.00010 -0.00005 -0.00002 -0.00003 0.00000 0.00006 -0.00002 0.00004 -0.00004 0.00006 0.00004 0.00002 0.00000 0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">2.68516 2.64546 2.68480 2.64563 2.69673 2.50519 2.50558 2.64166 2.72096 2.64198 2.72084 2.71835 2.05480 2.71791 2.05479 2.62665 2.05621 2.62671 2.05625 2.05310 2.05308 2.08360 2.08362 1.85991 1.85998 1.93992 1.93974 1.90130 2.02651 2.35537 1.90128 2.02689 2.35501 1.87329 2.17823 2.23167 1.87326 2.17808 2.23185 1.86742 2.21633 2.19944 1.86756 2.21619 2.19944 1.92286 2.01901 2.34131 1.92270 2.01863 2.34186 2.10367 2.12375 2.05577 2.10393 2.12302 2.05624 0.00003 -3.14157 -0.00001 3.14158 0.00001 3.14159 0.00000 3.14159 3.14159 3.14155 0.00001 3.14158 0.00002 -0.00004 3.14158 3.14156 -0.00001 -3.14155 0.00000 0.00004 3.14158 -0.00002 3.14159 3.14159 0.00001 -3.14157 0.00000 0.00000 3.14157 0.00003 -3.14158 -3.14159 -0.00001 0.00003 -3.14158 -3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00000 -0.00002 3.14159 3.14159 0.00001</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">0.000741 0.000196 0.008477 0.002031</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">-5.338290e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 11 6 12 4 13 14 7 13 8 14 9 15 10 16 11 17 12 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4207 1.4005 1.4204 1.4008 1.4267 1.326 1.3263 1.3979 1.4398 1.3986 1.4395 1.4384 1.0873 1.4381 1.0873 1.3897 1.0881 1.3896 1.0881 1.0865 1.0865 1.1025 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0001|-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =   -0.0007|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0006|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0006|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">5 6 4 3 1 1 7 2 2 8 5 5 9 6 6 10 7 7 11 8 8 12 1 1 9 2 2 10 3 3 5 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">11 12 13 14 7 13 13 8 14 14 9 15 15 10 16 16 11 17 17 12 18 18 9 19 19 10 20 20 5 21 21 6 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">106.5911 106.6337 111.1002 111.077 108.9262 116.1816 134.8922 108.8936 116.2461 134.8604 107.3257 124.7527 127.9216 107.3205 124.7521 127.9273 107.0394 126.9891 125.9715 107.0776 126.9576 125.9647 110.1177 115.706 134.1764 110.0746 115.6728 134.2526 120.4553 121.7125 117.8322 120.522 121.6178 117.8602</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">11 11 5 5 12 12 6 6 13 4 4 3 3 1 1 13 13 1 1 7 7 2 2 14 14 2 2 8 8 5 5 15 15 6 6 16 16 7 7 17 17 8 8 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">5 5 11 11 6 6 12 12 4 13 13 14 14 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">7 13 9 19 8 14 10 20 14 5 21 6 22 9 15 9 15 3 21 3 21 10 16 10 16 4 22 4 22 11 17 11 17 12 18 12 18 1 19 1 19 2 20 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-0.0019 -179.9998 0.0009 180.0013 -0.0008 179.9992 -0.0001 179.9999 180.0017 180.0047 -0.0002 180.0013 -0.002 0.0022 180.0014 179.9995 -0.0013 -180.0025 0.0023 0.0004 180.0051 0.0014 180.0007 180.0014 0.0007 -180.0023 0.0009 -0.0023 180.0009 -0.0016 -180.0013 -180.0008 -0.0005 -0.0014 -180.0006 -180.0007 0.0001 0.0004 179.9999 -179.9999 -0.0003 0.0009 180.0009 180.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.9014"
                                 y3="1.1294"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.8930"
                                 y3="-1.1321"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.6122"
                                 y3="-0.3062"
                                 z3="0.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="0.6326" y3="0.3129" z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.9493"
                                 y3="0.1601"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.9697"
                                 y3="-0.1539"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.5295"
                                 y3="-1.0870"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.5217"
                                 y3="1.0845"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.9280"
                                 y3="-0.8700"
                                 z3="-0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.9201"
                                 y3="0.8671"
                                 z3="-0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.1029"
                                 y3="0.4944"
                                 z3="-0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.0945"
                                 y3="-0.4973"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.5855"
                                 y3="0.5666"
                                 z3="0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.5772"
                                 y3="-0.5686"
                                 z3="0.0022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.0159"
                                 y3="-2.0381"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.0078"
                                 y3="2.0352"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.7107"
                                 y3="-1.6147"
                                 z3="-0.0042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.7031"
                                 y3="1.6115"
                                 z3="-0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.9711"
                                 y3="1.1370"
                                 z3="-0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.9627"
                                 y3="-1.1401"
                                 z3="-0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.3714"
                                 y3="1.6509"
                                 z3="0.0034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.3707"
                                 y3="-1.6545"
                                 z3="0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8N2O2/c1-3-9(13-5-1)7-11-12-8-10-4-2-6-14-10/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,11,12,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1;s2;s5;s6;s7;s8;s1s9;s2s10;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.0196311 0.2079075 0.1976829</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <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">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="156">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="156">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">1.13229 0.85933 0.95696 0.86497 1.02592 1.22674 1.21347 0.13376 0.33419 0.44123 1.13228 0.85933 0.95787 0.86225 1.03161 1.22468 1.21481 0.13192 0.32656 0.43957 1.15988 0.83014 0.90266 0.78818 0.87640 1.14571 0.85627 -0.05155 0.23343 0.28946 1.15988 0.83014 0.90355 0.78196 0.88019 1.14982 0.85573 -0.05364 0.22613 0.28533 1.17431 0.81402 0.77724 0.27183 0.87480 0.84209 0.87988 -0.11826 -0.05755 0.21251 1.17429 0.81402 0.77671 0.27401 0.87277 0.84971 0.87896 -0.11713 -0.05562 0.20995 1.17431 0.81418 0.75548 0.50557 0.90886 0.95207 0.79075 0.06603 0.16235 0.23052 1.17428 0.81418 0.75428 0.49809 0.91149 0.95631 0.79713 0.06483 0.15847 0.22837 1.17433 0.81422 0.75582 0.47360 0.92876 0.92152 0.80057 0.07075 0.06316 0.25869 1.17433 0.81421 0.75569 0.47440 0.92879 0.92144 0.80069 0.07216 0.06555 0.25925 1.17439 0.81414 0.77577 0.44212 0.80611 0.91882 0.84692 0.08352 0.08706 0.22964 1.17438 0.81414 0.77504 0.44209 0.80578 0.91761 0.85202 0.08583 0.08763 0.23233 1.17438 0.81404 0.77406 0.49459 0.90876 0.95111 0.74746 0.09306 0.21565 0.20430 1.17440 0.81402 0.77557 0.50207 0.90411 0.95131 0.74368 0.10142 0.21211 0.20050 0.51070 0.20353 0.51013 0.20257 0.51327 0.22374 0.51351 0.22358 0.51357 0.22054 0.51379 0.22117 0.50599 0.24133 0.50580 0.24139</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1419 -0.0142 -0.0060</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1427</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.5355 -75.6786 -84.3356</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6945 0.0025 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.9811 -6.1620 -14.8191 3.6945 0.0025 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.9331 -0.0383 0.0334 0.0922 -0.3368 -0.2239 0.0398 0.0229 -0.0164 -0.0219</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4855.4155 -379.3772 -87.2167 -10.1253 0.1688 32.5178 -0.0023 -0.0149 -0.0004 -1008.6970 -1169.7949 -88.3452 -0.0233 -0.0033 -19.2937</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="-3.981493"
                                 y3="1.145008"
                                 z3="-0.000572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.978394"
                                 y3="-1.146365"
                                 z3="-0.000337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.636494"
                                 y3="-0.323955"
                                 z3="-0.000542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.63373"
                                 y3="0.325684"
                                 z3="-0.00051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.996161"
                                 y3="0.121573"
                                 z3="-0.000549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.993723"
                                 y3="-0.122706"
                                 z3="-0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.634286"
                                 y3="-1.122196"
                                 z3="-0.000421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.633405"
                                 y3="1.120989"
                                 z3="-0.000414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.051503"
                                 y3="-0.876515"
                                 z3="-0.000414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.050057"
                                 y3="0.873794"
                                 z3="-0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.225784"
                                 y3="0.502169"
                                 z3="-0.000502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.223724"
                                 y3="-0.504863"
                                 z3="-0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.624776"
                                 y3="0.560075"
                                 z3="-0.000608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.621909"
                                 y3="-0.558973"
                                 z3="-0.00048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.122364"
                                 y3="-2.081471"
                                 z3="-0.000354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.122448"
                                 y3="2.080776"
                                 z3="-0.000455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.845009"
                                 y3="-1.621043"
                                 z3="-0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.84398"
                                 y3="1.617887"
                                 z3="-0.000357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-6.09381"
                                 y3="1.155603"
                                 z3="-0.000532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.090614"
                                 y3="-1.159845"
                                 z3="-0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.431431"
                                 y3="1.645459"
                                 z3="-0.000629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.426326"
                                 y3="-1.643984"
                                 z3="-0.000448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8N2O2/c1-3-9(13-5-1)7-11-12-8-10-4-2-6-14-10/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,11,12,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1;s2;s5;s6;s7;s8;s1s9;s2s10;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 8.283128 0.000000 3.653337 4.687595 0.000000 4.687385 3.654273 1.426709 0.000000 1.420669 7.088870 2.401358 3.635625 0.000000 7.089481 1.420371 3.635791 2.402212 5.994863 0.000000 2.293636 7.612719 3.102249 4.506919 1.397915 6.702946 0.000000 7.614937 2.293450 4.507760 3.103315 6.704474 1.398560 7.605999 0.000000 2.287241 9.033929 4.449453 5.810951 2.284865 8.080464 1.438354 8.911658 0.000000 9.035622 2.286810 5.811322 4.450210 8.081303 2.285065 8.910769 1.438057 10.252078 0.000000 1.400536 9.350645 4.663053 5.862171 2.261874 8.243225 2.274077 8.880775 1.389656 10.282559 0.000000 9.351903 1.400846 5.863009 4.664531 8.243720 2.262509 8.879496 2.274315 10.281946 1.389552 10.497920 0.000000 2.428223 5.857256 1.325975 2.270636 1.439785 4.668696 2.620719 5.288014 3.715676 6.682201 3.601473 6.930804 0.000000 5.856763 2.428591 2.270598 1.326317 4.667945 1.439515 5.286285 2.620762 6.680962 3.715511 6.929424 3.602222 3.434127 0.000000 3.338903 7.162067 3.044408 4.461238 2.206656 6.422094 1.087323 7.476375 2.274532 8.690344 3.331602 8.493697 3.036534 4.982583 0.000000 7.165308 3.338724 4.462328 3.045335 6.424628 2.207238 7.477465 1.087321 8.692470 2.274309 8.496174 3.331799 4.984843 3.036427 7.504797 0.000000 3.335225 9.834865 5.367595 6.764895 3.339558 8.964831 2.266306 9.867070 1.088106 11.177061 2.211667 11.124869 4.750541 7.542072 2.761302 9.701482 0.000000 9.836846 3.334891 6.765153 5.368100 8.965882 3.339705 9.866387 2.265734 11.177370 1.088112 11.125848 2.211512 7.543294 4.750222 9.699515 2.760617 12.129433 0.000000 2.112343 10.331909 5.654325 6.778536 3.265678 9.177000 3.352257 9.727277 2.283836 11.147430 1.086483 11.438694 4.508538 7.903928 4.394103 9.262578 2.787771 11.946737 0.000000 10.332459 2.112263 6.778842 5.655474 9.176683 3.265944 9.724973 3.352623 11.145719 2.284392 11.437795 1.086509 7.904769 4.508922 9.258962 4.394501 11.944531 2.788660 12.402479 0.000000 2.598706 6.087733 2.123797 2.450856 2.184172 4.765333 3.537300 5.091918 4.411947 6.527263 3.962856 6.993924 1.102471 3.765953 4.092587 4.574638 5.490875 7.275463 4.688042 8.028132 0.000000 6.084651 2.600131 2.449021 2.123158 4.761888 2.184267 5.087441 3.537835 6.523134 4.412554 6.989745 3.964572 3.763920 1.102498 4.569680 4.092757 7.271371 5.491400 8.024346 4.689348 4.357431 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9016585 0.1983127 0.1887205</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= 148 148 148 148 148 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 5050 NPrTT= 26424 LenC2= 4265 LenP2D= 14459.</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= 156 RedAO= T EigKep= 2.40D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 148 148 148 148 148 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-644.725102365098</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.775811982060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050709616962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.836048073425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060236091365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.616901702251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.219146371174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.852267954717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235366252466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.873455607528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021187652811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.873939952158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000484344630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.873947923767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007971609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.873937368257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010555509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.873936067296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001300961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.873937705682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001638386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.873937705213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.873937724394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.873937726294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.873937726397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.873937726409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.873937726422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-644.873937726</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.430941003232e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.011173400235e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.702949965655e+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=77016723.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93474 IEndB=       93474 NGot=   939524096 MDV=   864442242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442242 LenY=   864417465</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=  12246 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">-5.58254165e-02 -5.57593751e-03 -2.34387803e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001779490 0.036118652 0.000018019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009031254 -0.037356883 -0.000001071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011913609 -0.015278508 0.000023757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006017067 0.023117397 0.000041776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038953394 -0.014207781 0.000106351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.081737056 -0.003626976 0.000134564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000486181 -0.021245797 -0.000001880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008374148 0.033820706 -0.000010735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013980780 -0.010126209 -0.000037256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018270178 0.010228739 -0.000058448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034522116 0.005550911 -0.000033732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041287254 -0.005727379 -0.000019387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001741625 0.020114736 -0.000095383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036446357 -0.021546986 -0.000086938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003933879 -0.001937068 0.000008630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004285426 0.001228489 0.000006186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003750681 -0.003202191 -0.000011268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003986475 0.002957100 -0.000004985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004402231 0.001470512 -0.000009384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004477856 -0.001111216 -0.000004773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000542990 -0.000501508 0.000020715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000573905 0.001261260 0.000015240</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081737056</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017337925</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">-644.891104344435</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891159974826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055630391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891137825996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022148831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891180234016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042408020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891180790097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000556081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891180821127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891180828124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891180829731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891180829782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891180829791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891180829790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-644.891180830</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.419893578528e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.978047678190e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.545298006135e+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=77016723.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93474 IEndB=       93474 NGot=   939524096 MDV=   864442242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442242 LenY=   864417465</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=  12246 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="156">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-18.840033 -18.840032 -14.024351 -14.024323 -9.971303 -9.971221 -9.968586 -9.968528 -9.947234 -9.947228 -9.922704 -9.922683 -9.920654 -9.920620 -1.027765 -1.027729 -0.911626 -0.787928 -0.742637 -0.740848 -0.712370 -0.685925 -0.606182 -0.569123 -0.555077 -0.541015 -0.503897 -0.500870 -0.469966 -0.468329 -0.451827 -0.423979 -0.407476 -0.405264 -0.389424 -0.379558 -0.374727 -0.370445 -0.361351 -0.354268 -0.331695 -0.330611 -0.289223 -0.285337 -0.261198 -0.260142 -0.229616 -0.190427 -0.190190 -0.107748 -0.062500 -0.016325 -0.011632 0.044347 0.046986 0.059589 0.072381 0.089203 0.103850 0.108706 0.112432 0.123933 0.134253 0.137982 0.140612 0.152144 0.163580 0.174901 0.190942 0.211783 0.224584 0.247015 0.253491 0.257151 0.261773 0.264289 0.274998 0.278074 0.291333 0.310777 0.318808 0.324835 0.332066 0.333508 0.343803 0.351007 0.352651 0.353401 0.361607 0.363959 0.374501 0.375718 0.388435 0.405979 0.419854 0.421593 0.430481 0.433809 0.435163 0.450248 0.486532 0.496528 0.562769 0.565653 0.572564 0.579367 0.580838 0.594200 0.599855 0.606335 0.634696 0.646444 0.660041 0.717489 0.723672 0.738200 0.797233 0.798689 0.807555 0.813462 0.870353 0.873890 0.881136 0.890645 0.919808 0.948616 0.994189 1.000454 1.081991 1.092851 1.109229 1.110838 1.174622 1.194815 1.218723 1.219373 1.348664 1.351832 1.404290 1.490266 1.711389 1.718339 22.295147 22.302982 22.421138 22.424401 22.548644 22.555148 22.624932 22.632956 22.699142 22.701431 31.464458 31.518412 41.494729 41.495971</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">29.115900 29.115903 22.047800 22.046173 15.955700 15.955684 15.956736 15.956728 15.953441 15.953571 15.955688 15.955713 15.955099 15.955113 2.489863 2.490466 2.018235 1.916632 1.814328 1.792469 1.775600 1.917001 1.732284 1.618378 1.627314 1.701080 1.579282 1.455746 1.506789 1.345098 1.321196 1.606529 1.482799 1.525303 1.826616 1.392353 1.350458 1.391018 1.550164 1.419155 2.273190 2.242874 1.815169 1.378670 1.588214 1.509916 1.320468 1.477450 1.863324 1.670073 1.967639 1.687843 1.622672 1.750335 1.724033 2.343095 2.131353 1.751536 1.607851 1.228793 1.179920 1.349063 1.169396 1.202367 1.739577 1.947567 1.426573 2.022350 1.214986 1.217888 1.363719 1.300881 1.274403 1.253037 1.712217 1.252527 1.913257 1.707510 1.313448 1.332412 1.913152 2.009176 1.366907 1.389777 1.623276 1.742726 1.778686 1.734097 1.756846 2.029513 1.523889 1.423950 1.568299 2.045192 2.419419 1.518206 1.497880 2.042560 2.037998 2.562693 2.523394 2.685307 1.970370 2.529742 2.003324 2.166759 2.538276 2.373012 2.529868 2.090280 3.229639 2.441357 2.632928 2.701788 2.203228 2.635674 2.532329 2.638432 2.643565 2.732758 2.671857 2.681186 2.798168 2.814999 2.742923 2.952170 2.974947 2.826974 2.743008 2.802409 2.730936 2.726314 2.735036 2.591158 2.829225 2.959177 2.826675 2.791120 3.675713 3.812312 5.356837 5.377701 57.407827 57.408722 57.403150 57.403035 57.403837 57.404362 57.391558 57.390821 57.385534 57.385274 80.090904 80.047561 105.844404 105.844201</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.419893578528D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT520.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T07:28:09.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.188867 -0.180884 -0.030579 -0.019095 0.329138 0.322332 -0.360117 -0.357432 -0.261428 -0.266506 -0.178497 -0.186856 -0.377418 -0.379212 0.285774 0.287308 0.262987 0.262919 0.265896 0.265043 0.252687 0.252807</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="44">-9.97122 -9.96859 -9.96853 -9.94723 -9.94723 -9.92270 -9.92268 -9.92065 -9.92062 -1.02776 -1.02773 -0.91163 -0.78793 -0.74264 -0.74085 -0.71237 -0.68592 -0.60618 -0.56912 -0.55508 -0.54101 -0.50390 -0.50087 -0.46997 -0.46833 -0.45183 -0.42398 -0.40748 -0.40526 -0.38942 -0.37956 -0.37473 -0.37044 -0.36135 -0.35427 -0.33169 -0.33061 -0.28922 -0.28534 -0.26120 -0.26014 -0.22962 -0.19043 -0.19019</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.10775 -0.06250 -0.01632 -0.01163 0.04435 0.04699 0.05959 0.07238 0.08920 0.10385 0.10871 0.11243 0.12393 0.13425 0.13798 0.14061 0.15214 0.16358 0.17490 0.19094 0.21178 0.22458 0.24702 0.25349 0.25715 0.26177 0.26429 0.27500 0.27807 0.29133 0.31078 0.31881 0.32483 0.33207 0.33351 0.34380 0.35101 0.35265 0.35340 0.36161 0.36396 0.37450 0.37572 0.38843 0.40598 0.41985 0.42159 0.43048 0.43381 0.43516 0.45025 0.48653 0.49653 0.56277 0.56565 0.57256 0.57937 0.58084 0.59420 0.59985 0.60633 0.63470 0.64644 0.66004 0.71749 0.72367 0.73820 0.79723 0.79869 0.80756 0.81346 0.87035 0.87389 0.88114 0.89064 0.91981 0.94862 0.99419 1.00045 1.08199 1.09285 1.10923 1.11084 1.17462 1.19481 1.21872 1.21937 1.34866 1.35183 1.40429 1.49027 1.71139 1.71834 22.29515 22.30298 22.42114 22.42440 22.54864 22.55515 22.62493 22.63296 22.69914 22.70143 31.46446 31.51841 41.49473 41.49597</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="156">-18.84003 -18.84003 -14.02435 -14.02432 -9.97130 -9.97122 -9.96859 -9.96853 -9.94723 -9.94723 -9.92270 -9.92268 -9.92065 -9.92062 -1.02776 -1.02773 -0.91163 -0.78793 -0.74264 -0.74085 -0.71237 -0.68592 -0.60618 -0.56912 -0.55508 -0.54101 -0.50390 -0.50087 -0.46997 -0.46833 -0.45183 -0.42398 -0.40748 -0.40526 -0.38942 -0.37956 -0.37473 -0.37044 -0.36135 -0.35427 -0.33169 -0.33061 -0.28922 -0.28534 -0.26120 -0.26014 -0.22962 -0.19043 -0.19019 -0.10775 -0.06250 -0.01632 -0.01163 0.04435 0.04699 0.05959 0.07238 0.08920 0.10385 0.10871 0.11243 0.12393 0.13425 0.13798 0.14061 0.15214 0.16358 0.17490 0.19094 0.21178 0.22458 0.24702 0.25349 0.25715 0.26177 0.26429 0.27500 0.27807 0.29133 0.31078 0.31881 0.32483 0.33207 0.33351 0.34380 0.35101 0.35265 0.35340 0.36161 0.36396 0.37450 0.37572 0.38843 0.40598 0.41985 0.42159 0.43048 0.43381 0.43516 0.45025 0.48653 0.49653 0.56277 0.56565 0.57256 0.57937 0.58084 0.59420 0.59985 0.60633 0.63470 0.64644 0.66004 0.71749 0.72367 0.73820 0.79723 0.79869 0.80756 0.81346 0.87035 0.87389 0.88114 0.89064 0.91981 0.94862 0.99419 1.00045 1.08199 1.09285 1.10923 1.11084 1.17462 1.19481 1.21872 1.21937 1.34866 1.35183 1.40429 1.49027 1.71139 1.71834 22.29515 22.30298 22.42114 22.42440 22.54864 22.55515 22.62493 22.63296 22.69914 22.70143 31.46446 31.51841 41.49473 41.49597</array>
                        <matrix cols="156"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               size="156">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">1.13241 0.85925 0.95983 0.89422 1.00162 1.19952 1.21318 0.16863 0.35263 0.45455 1.13241 0.85925 0.95979 0.89418 1.00159 1.19968 1.21312 0.16864 0.35267 0.45454 1.15999 0.83007 0.90741 0.80922 0.86145 1.12938 0.84802 -0.02811 0.24320 0.29401 1.15999 0.83007 0.90740 0.80949 0.86131 1.12930 0.84798 -0.02797 0.24322 0.29403 1.17444 0.81404 0.77718 0.32344 0.85538 0.81645 0.86698 -0.11221 -0.06569 0.22196 1.17444 0.81404 0.77714 0.32346 0.85571 0.81620 0.86690 -0.11227 -0.06551 0.22194 1.17436 0.81421 0.75604 0.52022 0.89713 0.94245 0.78368 0.06524 0.15645 0.23721 1.17436 0.81421 0.75606 0.52035 0.89703 0.94239 0.78360 0.06498 0.15668 0.23730 1.17437 0.81425 0.75654 0.48202 0.91739 0.91332 0.79632 0.07523 0.05740 0.26274 1.17437 0.81425 0.75655 0.48188 0.91759 0.91333 0.79631 0.07532 0.05715 0.26264 1.17448 0.81417 0.77696 0.45920 0.79052 0.91017 0.83288 0.07713 0.08354 0.23535 1.17448 0.81417 0.77698 0.45938 0.78999 0.91039 0.83298 0.07696 0.08361 0.23539 1.17442 0.81407 0.77487 0.50188 0.89427 0.95022 0.74424 0.07628 0.20655 0.20891 1.17442 0.81407 0.77484 0.50186 0.89438 0.95010 0.74423 0.07625 0.20647 0.20903 0.50798 0.21210 0.50799 0.21212 0.50980 0.23245 0.50981 0.23246 0.50952 0.22644 0.50948 0.22645 0.50529 0.23726 0.50528 0.23732</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.235846 -0.235874 -0.054652 -0.054822 0.328025 0.327944 -0.346992 -0.346962 -0.249581 -0.249397 -0.154389 -0.154330 -0.345722 -0.345639 0.279915 0.279889 0.257743 0.257731 0.264038 0.264068 0.257451 0.257402</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.21316886e-03 -1.00215167e-03 6.75644189e-05</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">0.0031 -0.0025 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0040</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-45.1061 -75.8492 -85.2110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7018 0.0003 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.6160 -7.1271 -16.4889 4.7018 0.0003 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.2881 0.0967 0.1164 0.0922 -0.0593 0.0266 0.0941 0.0425 0.0356 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4902.3897 -388.5782 -88.9350 -11.4797 -0.0208 28.1991 0.0061 -0.0520 0.0079 -1054.8900 -1236.2902 -90.8761 -0.0091 -0.0189 -22.1797</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">-644.8911808</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.427E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.727E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.5578831,-5.298804,-12.2590792,3.4956606,0.0001887,-0.0003478</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H8N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0012132 -0.0010022 0.0000676</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="-3.98149346"
                        y3="1.14500769"
                        z3="-0.00057217">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000538328 0.000049704 -0.000003449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000598953 -0.000300531 -0.000001104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000336111 0.000536208 -0.000000416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000675232 -0.000609358 -0.000003757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000188964 0.000045617 0.000002529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000585682 0.000663291 0.000000807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000258679 -0.000011647 -0.000003474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000612787 -0.000393672 -0.000002422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000422904 -0.000541484 0.000001477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000671632 0.000752293 0.000002343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000877649 0.000636858 -0.000000145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.001262117 -0.000791375 -0.000000732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000152788 -0.000492342 0.000006750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000595851 0.000405081 0.000005298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000126663 -0.000116138 -0.000000459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000128255 0.000121384 -0.000000434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000030665 -0.000069881 0.000000415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012269 0.000064021 0.000000185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004594 -0.000027301 0.000000380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000018528 0.000099577 -0.000000204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003998 0.000089785 -0.000001779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000106521 -0.000110091 -0.000001810</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.97839445"
                        y3="-1.14636456"
                        z3="-0.00033656"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.63649367"
                        y3="-0.32395452"
                        z3="-0.00054238"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.63372987"
                        y3="0.32568399"
                        z3="-0.00050983"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.99616057"
                        y3="0.12157253"
                        z3="-0.00054894"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.99372332"
                        y3="-0.12270608"
                        z3="-0.00041649"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.63428612"
                        y3="-1.12219648"
                        z3="-0.00042066"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.63340517"
                        y3="1.12098919"
                        z3="-0.00041364"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.05150296"
                        y3="-0.87651454"
                        z3="-0.00041413"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.05005723"
                        y3="0.87379409"
                        z3="-0.00036349"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.2257838"
                        y3="0.50216912"
                        z3="-0.00050162"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.22372382"
                        y3="-0.50486262"
                        z3="-0.00030513"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.62477586"
                        y3="0.56007458"
                        z3="-0.00060842"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.62190876"
                        y3="-0.55897329"
                        z3="-0.00047982"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.12236444"
                        y3="-2.08147147"
                        z3="-0.00035441"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.12244772"
                        y3="2.08077559"
                        z3="-0.00045516"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.84500897"
                        y3="-1.62104342"
                        z3="-0.0003491"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.84398003"
                        y3="1.61788718"
                        z3="-0.00035705"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-6.09380981"
                        y3="1.15560288"
                        z3="-0.0005318"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.09061448"
                        y3="-1.15984501"
                        z3="-0.00024261"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.43143093"
                        y3="1.64545912"
                        z3="-0.00062864"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.42632574"
                        y3="-1.643984"
                        z3="-0.00044795"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8N2O2/c1-3-9(13-5-1)7-11-12-8-10-4-2-6-14-10/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,11,12,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1;s2;s5;s6;s7;s8;s1s9;s2s10;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021556</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H8N2O2)]</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="-3.98149"
                        y3="1.14501"
                        z3="-0.00057"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.97839"
                        y3="-1.14637"
                        z3="-0.00034"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.63649"
                        y3="-0.32396"
                        z3="-0.00054"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.63373"
                        y3="0.32568"
                        z3="-0.00051"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.99616"
                        y3="0.12157"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.99372"
                        y3="-0.12271"
                        z3="-0.00042"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.63429"
                        y3="-1.1222"
                        z3="-0.00042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.63341"
                        y3="1.12099"
                        z3="-0.00041"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.0515"
                        y3="-0.87652"
                        z3="-0.00041"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.05006"
                        y3="0.87379"
                        z3="-0.00036"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.22578"
                        y3="0.50217"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.22372"
                        y3="-0.50486"
                        z3="-0.00031"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.62478"
                        y3="0.56008"
                        z3="-0.00061"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.62191"
                        y3="-0.55897"
                        z3="-0.00048"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.12236"
                        y3="-2.08147"
                        z3="-0.00035"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.12245"
                        y3="2.08078"
                        z3="-0.00046"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.84501"
                        y3="-1.62104"
                        z3="-0.00035"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.84398"
                        y3="1.61789"
                        z3="-0.00036"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-6.09381"
                        y3="1.1556"
                        z3="-0.00053"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.09061"
                        y3="-1.15985"
                        z3="-0.00024"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.43143"
                        y3="1.64546"
                        z3="-0.00063"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.42633"
                        y3="-1.64398"
                        z3="-0.00045"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 8 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</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/C10H8N2O2/c1-3-9(13-5-1)7-11-12-8-10-4-2-6-14-10/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,11,12,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1;s2;s5;s6;s7;s8;s1s9;s2s10;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;/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-3735.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=000021556-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">000021556</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001264 0.000373 0.013607 0.004071</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.385789e-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">736.6373189653</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.981493"
                                 y3="1.145008"
                                 z3="-0.000572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.978394"
                                 y3="-1.146365"
                                 z3="-0.000337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.636494"
                                 y3="-0.323955"
                                 z3="-0.000542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.63373"
                                 y3="0.325684"
                                 z3="-0.00051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.996161"
                                 y3="0.121573"
                                 z3="-0.000549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.993723"
                                 y3="-0.122706"
                                 z3="-0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.634286"
                                 y3="-1.122196"
                                 z3="-0.000421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.633405"
                                 y3="1.120989"
                                 z3="-0.000414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.051503"
                                 y3="-0.876515"
                                 z3="-0.000414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.050057"
                                 y3="0.873794"
                                 z3="-0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.225784"
                                 y3="0.502169"
                                 z3="-0.000502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.223724"
                                 y3="-0.504863"
                                 z3="-0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.624776"
                                 y3="0.560075"
                                 z3="-0.000608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.621909"
                                 y3="-0.558973"
                                 z3="-0.00048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.122364"
                                 y3="-2.081471"
                                 z3="-0.000354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.122448"
                                 y3="2.080776"
                                 z3="-0.000455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.845009"
                                 y3="-1.621043"
                                 z3="-0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.84398"
                                 y3="1.617887"
                                 z3="-0.000357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-6.09381"
                                 y3="1.155603"
                                 z3="-0.000532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.090614"
                                 y3="-1.159845"
                                 z3="-0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.431431"
                                 y3="1.645459"
                                 z3="-0.000629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.426326"
                                 y3="-1.643984"
                                 z3="-0.000448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8N2O2/c1-3-9(13-5-1)7-11-12-8-10-4-2-6-14-10/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,11,12,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1;s2;s5;s6;s7;s8;s1s9;s2s10;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 8.283127 0.000000 3.653337 4.687595 0.000000 4.687385 3.654272 1.426709 0.000000 1.420668 7.088870 2.401359 3.635625 0.000000 7.089481 1.420371 3.635791 2.402212 5.994863 0.000000 2.293636 7.612718 3.102248 4.506919 1.397914 6.702946 0.000000 7.614936 2.293450 4.507760 3.103314 6.704474 1.398560 7.605998 0.000000 2.287242 9.033928 4.449452 5.810951 2.284866 8.080463 1.438354 8.911658 0.000000 9.035621 2.286811 5.811322 4.450210 8.081303 2.285065 8.910768 1.438057 10.252078 0.000000 1.400536 9.350645 4.663053 5.862171 2.261874 8.243225 2.274077 8.880775 1.389656 10.282559 0.000000 9.351903 1.400847 5.863010 4.664531 8.243721 2.262509 8.879496 2.274315 10.281946 1.389552 10.497920 0.000000 2.428222 5.857256 1.325975 2.270636 1.439785 4.668696 2.620719 5.288014 3.715676 6.682201 3.601474 6.930804 0.000000 5.856762 2.428590 2.270599 1.326317 4.667945 1.439515 5.286285 2.620761 6.680963 3.715511 6.929424 3.602221 3.434128 0.000000 3.338902 7.162066 3.044407 4.461237 2.206656 6.422093 1.087324 7.476374 2.274532 8.690343 3.331602 8.493696 3.036533 4.982582 0.000000 7.165308 3.338725 4.462329 3.045335 6.424629 2.207239 7.477465 1.087322 8.692471 2.274309 8.496174 3.331800 4.984844 3.036428 7.504797 0.000000 3.335226 9.834865 5.367594 6.764895 3.339558 8.964831 2.266306 9.867070 1.088106 11.177060 2.211667 11.124869 4.750541 7.542072 2.761302 9.701482 0.000000 9.836846 3.334891 6.765153 5.368100 8.965882 3.339705 9.866386 2.265734 11.177370 1.088112 11.125848 2.211512 7.543294 4.750221 9.699514 2.760616 12.129432 0.000000 2.112344 10.331909 5.654325 6.778537 3.265677 9.177000 3.352257 9.727277 2.283836 11.147430 1.086483 11.438694 4.508538 7.903929 4.394103 9.262578 2.787771 11.946737 0.000000 10.332458 2.112263 6.778842 5.655473 9.176683 3.265944 9.724973 3.352623 11.145719 2.284392 11.437795 1.086508 7.904769 4.508921 9.258961 4.394500 11.944530 2.788660 12.402479 0.000000 2.598705 6.087733 2.123798 2.450856 2.184172 4.765333 3.537299 5.091918 4.411947 6.527262 3.962856 6.993924 1.102470 3.765953 4.092586 4.574638 5.490875 7.275463 4.688042 8.028131 0.000000 6.084651 2.600130 2.449021 2.123158 4.761889 2.184266 5.087441 3.537835 6.523134 4.412554 6.989745 3.964572 3.763921 1.102498 4.569680 4.092758 7.271371 5.491400 8.024346 4.689347 4.357432 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H8N2O2</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="3.98201"
                                 y3="-1.139702"
                                 z3="-0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.981188"
                                 y3="1.140136"
                                 z3="0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.634887"
                                 y3="0.324413"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.634395"
                                 y3="-0.327066"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.995197"
                                 y3="-0.117696"
                                 z3="-0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.995035"
                                 y3="0.117905"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.631519"
                                 y3="1.126996"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.632915"
                                 y3="-1.126716"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.04909"
                                 y3="0.883369"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.049923"
                                 y3="-0.881573"
                                 z3="0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.225369"
                                 y3="-0.495061"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.225587"
                                 y3="0.496831"
                                 z3="0.000153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.624448"
                                 y3="-0.558184"
                                 z3="-0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.623855"
                                 y3="0.556159"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.118208"
                                 y3="2.085529"
                                 z3="0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.120568"
                                 y3="-2.085761"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.841517"
                                 y3="1.629046"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.842767"
                                 y3="-1.626816"
                                 z3="0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.09434"
                                 y3="-1.147237"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.093425"
                                 y3="1.150556"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.432676"
                                 y3="-1.643847"
                                 z3="-0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.429844"
                                 y3="1.641452"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8N2O2/c1-3-9(13-5-1)7-11-12-8-10-4-2-6-14-10/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,11,12,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1;s2;s5;s6;s7;s8;s1s9;s2s10;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9016578 0.1983127 0.1887205</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= 5050 NPrTT= 26424 LenC2= 4265 LenP2D= 14459.</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= 156 RedAO= T EigKep= 2.40D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 148 148 148 148 148 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-644.759782716317</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.803221405315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043438688998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.848139748492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044918343177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.586551539781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.261588208711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.864621201526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.278069661745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.890164937655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025543736129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891134397242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000969459587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891165832819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031435577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891181135462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015302642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891180462132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000673329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891181405192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000943060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891181420660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891181431152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891181433992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891181434143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891181434165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.891181434173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-644.891181434</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.419893537111e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.978047631596e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.545297774850e+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=77016979.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93730 IEndB=       93730 NGot=   939524096 MDV=   864441986</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864441986 LenY=   864417209</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523716 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=76929993.</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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 7.60D-15 1.45D-09 XBig12= 2.19D+03 4.56D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 3.06D+02 4.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 2.57D+00 1.79D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 1.41D-03 5.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 2.96D-07 7.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 1.91D-11 5.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 1.62D-15 4.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 338 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 188.02 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">400.282 1.217 112.750 -0.005 0.003 51.018</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">855.396 -37.097 249.927 -0.012 0.009 74.326</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">PT687.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T07:31:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-18.84003 -18.84003 -14.02435 -14.02432 -9.97130 -9.97122 -9.96859 -9.96853 -9.94723 -9.94723 -9.92270 -9.92268 -9.92065 -9.92062 -1.02776 -1.02773 -0.91163 -0.78793 -0.74264 -0.74085 -0.71237 -0.68592 -0.60618 -0.56912 -0.55508 -0.54102 -0.50390 -0.50087 -0.46997 -0.46833 -0.45183 -0.42398 -0.40748 -0.40526 -0.38942 -0.37956 -0.37473 -0.37044 -0.36135 -0.35427 -0.33169 -0.33061 -0.28922 -0.28534 -0.26120 -0.26014 -0.22962 -0.19043 -0.19019</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.10775 -0.06250 -0.01632 -0.01163 0.04435 0.04699 0.05959 0.07238 0.08920 0.10385 0.10871 0.11243 0.12393 0.13425 0.13798 0.14061 0.15214 0.16358 0.17490 0.19094 0.21178 0.22458 0.24702 0.25349 0.25715 0.26177 0.26429 0.27500 0.27807 0.29133 0.31078 0.31881 0.32483 0.33207 0.33351 0.34380 0.35101 0.35265 0.35340 0.36161 0.36396 0.37450 0.37572 0.38843 0.40598 0.41985 0.42159 0.43048 0.43381 0.43516 0.45025 0.48653 0.49653 0.56277 0.56565 0.57256 0.57937 0.58084 0.59420 0.59985 0.60633 0.63470 0.64644 0.66004 0.71749 0.72367 0.73820 0.79723 0.79869 0.80756 0.81346 0.87035 0.87389 0.88114 0.89064 0.91981 0.94862 0.99419 1.00045 1.08199 1.09285 1.10923 1.11084 1.17462 1.19481 1.21872 1.21937 1.34866 1.35183 1.40429 1.49027 1.71139 1.71834 22.29515 22.30298 22.42114 22.42440 22.54864 22.55515 22.62493 22.63296 22.69914 22.70143 31.46446 31.51841 41.49473 41.49597</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.235846 -0.235874 -0.054652 -0.054822 0.328023 0.327942 -0.346992 -0.346961 -0.249581 -0.249397 -0.154388 -0.154329 -0.345722 -0.345639 0.279915 0.279889 0.257743 0.257731 0.264037 0.264068 0.257451 0.257402</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.235846 -0.235874 -0.054652 -0.054822 0.328023 0.327942 -0.067076 -0.067072 0.008163 0.008334 0.109649 0.109739 -0.088271 -0.088238</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.21412654e-03 9.99212041e-04 6.74624392e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.00281837e+02 1.21706134e+00 1.12749942e+02 -4.89948708e-03 2.99410917e-03 5.10178856e+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">-14.8550 -1.9888 -0.0011 -0.0008 -0.0002 3.0523 38.4822 47.8252 51.9367</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">38.4819 47.8250 51.9366 119.1903 126.6329 173.5967 211.9729 254.0458 289.6069 333.7161 392.8191 501.5795 508.6730 585.2606 585.3291 644.6433 656.4192 736.6638 736.7901 771.3672 785.3007 828.3205 828.9313 869.8047 869.8514 893.7655 893.9603 907.8154 915.0906 955.5280 969.5242 971.9479 1008.1645 1016.3276 1053.9583 1056.0555 1133.3168 1135.2875 1167.4041 1173.5420 1236.2805 1237.6273 1292.6830 1338.8128 1370.9806 1371.3819 1461.4177 1468.6919 1496.5544 1541.1364 1574.9919 1613.3503 3061.8594 3065.4350 3224.3490 3224.4798 3245.3826 3245.4013 3268.4133 3268.5296</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">5.1278 5.5058 5.5690 4.3585 5.0471 5.4614 3.5634 8.7040 5.7327 3.1274 7.4808 9.3516 5.9211 3.0891 3.0612 4.1983 4.3345 1.2736 1.2722 5.1744 4.5640 1.3077 1.3199 6.4604 6.5705 1.3722 1.3734 4.1820 3.4461 1.4737 1.4744 3.7911 1.5371 1.6916 2.9787 2.9197 1.5674 1.5758 2.6548 2.8117 1.5523 1.4826 1.8502 2.4833 2.6896 2.7060 5.0383 4.8022 5.6144 5.4505 7.4646 8.2416 1.0880 1.0889 1.0915 1.0915 1.0993 1.0993 1.1082 1.1082</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0045 0.0074 0.0089 0.0365 0.0477 0.0970 0.0943 0.3310 0.2833 0.2052 0.6801 1.3862 0.9027 0.6234 0.6179 1.0279 1.1004 0.4072 0.4069 1.8140 1.6583 0.5286 0.5343 2.8797 2.9291 0.6458 0.6467 2.0306 1.7002 0.7928 0.8166 2.1101 0.9205 1.0295 1.9495 1.9185 1.1861 1.1967 2.1317 2.2815 1.3978 1.3380 1.8216 2.6226 2.9785 2.9984 6.3399 6.1031 7.4086 7.6273 10.9097 12.6392 6.0098 6.0285 6.6858 6.6864 6.8220 6.8219 6.9753 6.9755</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.1307 4.0376 2.1554 0.0002 0.0000 4.4384 0.0000 0.0000 0.2899 38.5577 0.0000 7.0033 0.0002 3.4264 15.4509 7.5416 0.0005 136.9735 34.2355 44.4922 0.0004 50.8269 0.2463 11.7091 2.1577 0.1667 0.0542 0.0034 12.5190 45.0047 0.0026 0.0005 59.7597 0.0047 97.4433 0.1936 9.5955 0.0330 7.8265 0.0021 6.9640 0.0222 58.1853 0.0004 1.0566 3.3929 140.5617 0.0034 0.0180 16.5608 0.0150 221.3335 22.4749 0.0314 11.8328 3.4270 0.3462 0.3076 0.0209 0.0159</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.41 0.00 0.00 -0.41 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.39 0.00 0.00 0.39 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.44 0.00 0.00 -0.44 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.22 0.00 0.00 0.22 0.12 0.05 0.00 0.12 0.05 0.00 0.01 -0.21 0.00 0.01 -0.21 0.00 0.01 -0.06 0.00 0.01 -0.06 0.00 -0.13 0.01 0.00 -0.13 0.01 0.00 -0.11 0.17 0.00 -0.11 0.17 0.00 0.05 0.19 0.00 0.05 0.19 0.00 0.04 -0.17 0.00 0.04 -0.17 0.00 -0.24 -0.05 0.00 -0.24 -0.05 0.00 -0.19 0.26 0.00 -0.19 0.26 0.00 0.12 0.29 0.00 0.12 0.29 0.00 0.10 -0.18 0.00 0.10 -0.18 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.22 0.00 0.00 -0.22 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 -0.35 0.00 0.00 0.35 0.00 0.00 0.35 0.00 0.00 -0.34 -0.03 0.05 0.00 0.03 -0.05 0.00 -0.03 0.08 0.00 0.03 -0.08 0.00 0.07 0.16 0.00 -0.07 -0.16 0.00 0.21 0.09 0.00 -0.21 -0.09 0.00 0.19 -0.07 0.00 -0.19 0.07 0.00 0.03 -0.09 0.00 -0.03 0.09 0.00 0.05 0.17 0.00 -0.05 -0.17 0.00 0.34 0.16 0.00 -0.34 -0.16 0.00 0.27 -0.16 0.00 -0.27 0.16 0.00 -0.04 -0.19 0.00 0.04 0.19 0.00 0.12 0.16 0.00 -0.12 -0.16 0.00 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 0.27 0.00 0.00 0.28 0.00 0.00 -0.39 0.00 0.00 -0.39 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.60 0.00 0.00 0.60 0.32 -0.05 0.00 -0.32 0.05 0.00 0.07 -0.06 0.00 -0.07 0.06 0.00 0.18 -0.13 0.00 -0.18 0.13 0.00 0.13 -0.09 0.00 -0.13 0.09 0.00 0.16 0.05 0.00 -0.16 -0.05 0.00 0.28 0.07 0.00 -0.28 -0.07 0.00 0.09 -0.09 0.00 -0.09 0.09 0.00 0.06 -0.13 0.00 -0.06 0.13 0.00 0.08 0.14 0.00 -0.08 -0.14 0.00 0.33 0.14 0.00 -0.33 -0.14 0.00 0.08 -0.09 0.00 -0.08 0.09 0.00 0.09 -0.11 0.00 0.10 -0.11 0.00 0.13 0.26 0.00 0.13 0.26 0.00 0.02 -0.18 0.00 0.02 -0.18 0.00 -0.12 -0.13 0.00 -0.12 -0.13 0.00 -0.11 0.03 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