<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014352</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="-2.0159"
                        y3="-2.7789"
                        z3="-0.0001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0367"
                        y3="-2.0002"
                        z3="-0.0020"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.2039"
                        y3="-1.8248"
                        z3="-0.0010"/>
                  <atom elementType="N" id="a4" x3="4.7631" y3="0.0018" z3="0.0006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.8513"
                        y3="0.6093"
                        z3="-0.0005"/>
                  <atom elementType="C" id="a6" x3="0.5871" y3="0.4526" z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7091"
                        y3="-0.4934"
                        z3="-0.0012"/>
                  <atom elementType="C" id="a8" x3="1.2800" y3="0.3752" z3="1.2081"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2809"
                        y3="0.3805"
                        z3="-1.2079"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3845"
                        y3="1.9006"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0913"
                        y3="-0.3060"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.3607"
                        y3="0.1538"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6669"
                        y3="0.2259"
                        z3="1.2082"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6678"
                        y3="0.2310"
                        z3="-1.2076"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7668"
                        y3="2.0880"
                        z3="0.0016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6202"
                        y3="0.9847"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.7545"
                        y3="0.4298"
                        z3="2.1586"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7562"
                        y3="0.4392"
                        z3="-2.1587"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.7359"
                        y3="2.7738"
                        z3="0.0017"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.7913"
                        y3="-1.1377"
                        z3="-0.0008"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.1955"
                        y3="0.1666"
                        z3="2.1562"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1971"
                        y3="0.1757"
                        z3="-2.1554"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.1788"
                        y3="3.0929"
                        z3="0.0027"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.6964"
                        y3="1.1313"
                        z3="0.0016"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.2668"
                        y3="-0.0493"
                        z3="-0.8749"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.2661"
                        y3="-0.0529"
                        z3="0.8763"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C 12 H 10 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</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/C12H10N2O2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16/h1-8H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,11,8,9,13,14,6,12,5,7,4,3,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;s6;s6;s5;s7;s4;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s4;s4;/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-9786.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=000014352.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">000014352</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 3 7 12 25 26 6 7 10 8 9 11 13 17 14 18 15 19 16 20 13 14 21 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2529 1.2529 1.424 1.4106 1.0113 1.0114 1.4469 1.3971 1.3971 1.3949 1.3948 1.3948 1.3949 1.0875 1.3949 1.0876 1.3949 1.0877 1.3949 1.0871 1.3948 1.3948 1.087 1.087 1.3948 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 12 12 25 6 6 7 5 5 8 3 3 5 6 6 13 6 6 14 5 5 15 7 7 16 4 4 13 8 8 12 9 9 12 10 10 16 11 11 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 4 4 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 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">2 7 7 25 26 26 7 10 10 8 9 9 5 11 11 13 17 17 14 18 18 15 19 19 16 20 20 13 14 14 12 21 21 12 22 22 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">122.3526 118.8208 118.8266 120.0311 120.0268 119.9418 121.6624 118.6538 119.6838 120.0095 119.9853 120.0052 121.3411 118.5004 120.1585 119.9936 120.9435 119.0629 119.9929 120.9519 119.0552 120.1572 120.959 118.8838 120.0039 122.3645 117.6317 119.9991 119.999 120.0018 120.0032 119.3002 120.6965 120.0032 119.3013 120.6955 120.0013 120.0138 119.985 119.9954 120.0398 119.9647</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 25 25 26 26 7 7 10 10 6 6 10 10 6 6 7 7 5 5 9 9 5 5 8 8 3 3 5 5 6 6 17 17 6 6 18 18 5 5 19 19 7 7 20 20 4 4 14 14 4 4 13 13 10 10 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 3 4 4 4 4 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 7 7 7 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">5 11 5 11 13 14 13 14 8 9 8 9 3 11 3 11 15 19 15 19 13 17 13 17 14 18 14 18 16 20 16 20 12 21 12 21 12 22 12 22 16 23 16 23 15 24 15 24 8 21 8 21 9 22 9 22 11 24 11 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">179.9189 -0.0055 -0.0951 179.9805 -179.9188 0.1283 -0.1343 179.9128 -89.9312 90.1427 90.0141 -89.912 0.0213 179.9445 -179.9234 -0.0002 -179.9462 0.0392 0.0002 179.9856 -179.9157 0.0697 0.0104 179.9958 179.9251 -0.0734 -0.001 -179.9995 179.9254 -0.0617 0.0001 -179.987 -0.0104 -179.9885 -179.996 0.0259 -0.0084 179.9788 179.9901 -0.0227 -0.0001 179.9993 -179.9858 0.0136 0.0 -179.9906 179.9877 -0.0029 -179.9519 0.0258 0.001 179.9787 179.9613 -0.0257 0.0084 -179.9786 0.0 179.9906 -179.9994 -0.0088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6786 NPrTT= 35346 LenC2= 6243 LenP2D= 21378.</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= 180 RedAO= T EigKep= 6.24D-04 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 7 out of a maximum of 139</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="72">0.01247 0.01377 0.01471 0.01551 0.01906 0.01922 0.01936 0.01981 0.02125 0.02131 0.02142 0.02149 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02159 0.02163 0.09476 0.13504 0.15913 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.20786 0.22000 0.22017 0.22894 0.23068 0.24067 0.24928 0.24967 0.25000 0.25123 0.27957 0.34949 0.35081 0.35100 0.35111 0.35159 0.35164 0.35263 0.35284 0.36218 0.39171 0.40472 0.42139 0.42598 0.42653 0.43716 0.43772 0.45717 0.45746 0.45932 0.46301 0.46425 0.46483 0.46497 0.46504 0.49922 0.51900 0.76957 0.81403</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.68523187D-07.</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">0.00126045 0.00000201 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000722 0.00000696 0.00000696</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">2.44889 2.43179 2.82494 2.63864 1.91893 1.91893 2.83682 2.69523 2.68798 2.67836 2.67834 2.67705 2.65977 2.07141 2.65979 2.07141 2.66625 2.06905 2.65708 2.06505 2.69284 2.69283 2.07312 2.07312 2.67259 2.06998 2.06863 2.14996 2.04859 2.08463 2.10904 2.10903 2.06301 2.20643 2.05014 2.02662 2.10911 2.10906 2.06267 2.12896 2.01984 2.13439 2.11539 2.08710 2.08064 2.11539 2.08708 2.08066 2.13524 2.05253 2.09542 2.09151 2.06722 2.12445 2.10924 2.10926 2.06467 2.10405 2.09028 2.08884 2.10404 2.09029 2.08885 2.09363 2.09078 2.09878 2.08498 2.09270 2.10551 3.13946 -0.00242 -0.00270 3.13860 3.10855 -0.03786 0.03791 -3.10850 -1.60450 1.61188 1.53667 -1.53014 -0.00096 3.14094 3.14106 -0.00023 -3.14114 0.00028 0.00007 3.14149 -3.08489 0.06862 -0.01614 3.13736 3.08499 -0.06871 0.01624 -3.13746 -3.14110 0.00039 0.00021 -3.14149 0.00339 -3.13412 3.13311 -0.00440 -0.00358 3.13395 -3.13311 0.00442 0.00011 3.14157 -3.14130 0.00015 -0.00002 3.14153 -3.14150 0.00005 -3.13682 0.00069 0.00947 -3.13621 3.13692 -0.00062 -0.00937 3.13628 -0.00014 3.14150 -3.14159 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">-0.00014 -0.00029 0.00018 0.00007 0.00000 0.00000 0.00000 0.00001 0.00007 0.00003 0.00003 0.00007 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00006 0.00002 0.00000 0.00009 -0.00003 -0.00006 -0.00002 -0.00002 0.00003 0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00005 0.00005 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">-0.00004 -0.00030 0.00057 0.00009 0.00003 0.00003 -0.00023 -0.00012 0.00033 0.00013 0.00012 0.00031 0.00010 -0.00001 0.00010 -0.00001 -0.00005 -0.00003 0.00000 -0.00007 0.00003 0.00003 0.00002 0.00002 0.00010 0.00005 0.00001 0.00018 0.00009 -0.00019 0.00002 0.00002 -0.00018 0.00016 -0.00005 -0.00011 0.00005 0.00005 -0.00008 -0.00037 0.00016 0.00021 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00010 0.00014 -0.00004 -0.00015 -0.00007 0.00022 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00019 0.00004 -0.00022 -0.00004 0.00028 -0.00025 -0.00033 -0.00035 -0.00004 -0.00006 -0.00176 -0.00197 0.00197 0.00176 0.00047 0.00025 0.00043 0.00021 -0.00009 -0.00006 -0.00005 -0.00003 0.00005 0.00003 0.00002 -0.00001 0.00006 0.00008 0.00028 0.00030 -0.00005 -0.00009 -0.00027 -0.00031 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00017 -0.00002 -0.00018 -0.00001 0.00015 0.00002 0.00018 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00048 -0.00032 -0.00028 -0.00012 0.00049 0.00033 0.00029 0.00012 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">-0.00019 -0.00027 0.00023 0.00009 -0.00001 -0.00001 0.00008 -0.00001 -0.00003 -0.00004 -0.00005 -0.00011 -0.00004 0.00002 -0.00003 0.00002 -0.00007 -0.00001 -0.00010 0.00005 -0.00008 -0.00009 -0.00003 -0.00003 0.00008 0.00001 -0.00001 0.00028 -0.00024 -0.00004 -0.00023 -0.00023 0.00016 0.00010 -0.00020 0.00010 0.00001 -0.00001 0.00002 0.00034 -0.00020 -0.00014 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00009 0.00024 -0.00033 -0.00008 -0.00007 0.00014 -0.00009 -0.00008 0.00017 -0.00009 -0.00008 0.00017 -0.00011 0.00013 -0.00002 0.00005 0.00002 -0.00006 -0.00067 -0.00075 -0.00071 -0.00079 -0.00233 -0.00276 0.00276 0.00233 0.00152 0.00124 0.00140 0.00113 -0.00028 -0.00020 -0.00017 -0.00008 0.00013 0.00008 0.00002 -0.00003 -0.00030 -0.00038 -0.00003 -0.00011 0.00034 0.00035 0.00007 0.00008 0.00015 0.00011 0.00007 0.00003 -0.00008 0.00008 0.00000 0.00016 0.00000 -0.00015 -0.00001 -0.00016 0.00004 -0.00002 0.00009 0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00028 -0.00043 0.00015 -0.00001 0.00032 0.00046 -0.00011 0.00004 -0.00005 -0.00004 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">-0.00024 -0.00057 0.00080 0.00018 0.00002 0.00002 -0.00015 -0.00013 0.00030 0.00009 0.00008 0.00019 0.00005 0.00001 0.00007 0.00001 -0.00012 -0.00004 -0.00010 -0.00002 -0.00006 -0.00007 -0.00001 -0.00001 0.00017 0.00006 0.00000 0.00043 -0.00018 -0.00026 -0.00025 -0.00025 -0.00006 0.00026 -0.00025 -0.00001 0.00006 0.00003 -0.00006 -0.00003 -0.00004 0.00007 0.00004 0.00002 -0.00006 0.00004 0.00001 -0.00005 -0.00009 0.00013 -0.00005 -0.00006 0.00017 -0.00011 -0.00008 -0.00007 0.00015 -0.00008 -0.00004 0.00013 -0.00009 -0.00004 0.00013 0.00007 0.00017 -0.00024 0.00001 0.00030 -0.00031 -0.00100 -0.00110 -0.00075 -0.00085 -0.00409 -0.00473 0.00473 0.00409 0.00199 0.00149 0.00183 0.00134 -0.00037 -0.00026 -0.00022 -0.00011 0.00018 0.00011 0.00004 -0.00003 -0.00024 -0.00030 0.00025 0.00019 0.00029 0.00026 -0.00020 -0.00023 0.00020 0.00014 0.00010 0.00004 -0.00009 -0.00009 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00004 -0.00002 0.00011 0.00005 -0.00001 -0.00002 0.00005 0.00004 -0.00076 -0.00075 -0.00013 -0.00013 0.00081 0.00079 0.00018 0.00016 -0.00006 -0.00004 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">2.44866 2.43122 2.82574 2.63882 1.91896 1.91896 2.83667 2.69510 2.68828 2.67845 2.67842 2.67725 2.65982 2.07141 2.65986 2.07142 2.66614 2.06902 2.65698 2.06503 2.69279 2.69276 2.07311 2.07311 2.67276 2.07005 2.06864 2.15040 2.04841 2.08438 2.10879 2.10878 2.06295 2.20669 2.04989 2.02661 2.10917 2.10909 2.06261 2.12893 2.01980 2.13446 2.11543 2.08712 2.08058 2.11543 2.08708 2.08061 2.13515 2.05266 2.09538 2.09145 2.06740 2.12434 2.10916 2.10919 2.06482 2.10397 2.09024 2.08897 2.10396 2.09025 2.08897 2.09371 2.09094 2.09854 2.08499 2.09300 2.10520 3.13846 -0.00352 -0.00346 3.13775 3.10446 -0.04259 0.04265 -3.10440 -1.60251 1.61337 1.53850 -1.52880 -0.00133 3.14068 3.14084 -0.00034 -3.14096 0.00039 0.00011 3.14146 -3.08512 0.06832 -0.01589 3.13755 3.08527 -0.06845 0.01604 -3.13769 -3.14090 0.00053 0.00031 -3.14145 0.00330 -3.13421 3.13309 -0.00442 -0.00360 3.13395 -3.13310 0.00445 0.00015 3.14154 -3.14119 0.00020 -0.00003 3.14150 -3.14145 0.00008 -3.13758 -0.00006 0.00934 -3.13633 3.13772 0.00017 -0.00919 3.13644 -0.00019 3.14146 -3.14158 0.00007</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">0.000287 0.000039 0.005435 0.001260</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">-6.094187e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 3 7 12 25 26 6 7 10 8 9 11 13 17 14 18 15 19 16 20 13 14 21 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2959 1.2868 1.4949 1.3963 1.0155 1.0155 1.5012 1.4263 1.4224 1.4173 1.4173 1.4166 1.4075 1.0961 1.4075 1.0961 1.4109 1.0949 1.4061 1.0928 1.425 1.425 1.097 1.097 1.4143 1.0954 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 12 12 25 6 6 7 5 5 8 3 3 5 6 6 13 6 6 14 5 5 15 7 7 16 4 4 13 8 8 12 9 9 12 10 10 16 11 11 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 4 4 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 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">2 7 7 25 26 26 7 10 10 8 9 9 5 11 11 13 17 17 14 18 18 15 19 19 16 20 20 13 14 14 12 21 21 12 22 22 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">123.1837 117.3755 119.4408 120.8389 120.8385 118.2019 126.419 117.4643 116.1167 120.8433 120.8402 118.1826 121.9802 115.7281 122.2917 121.2027 119.582 119.2119 121.2029 119.5807 119.2128 122.3401 117.6011 120.0588 119.8347 118.4433 121.7221 120.8507 120.8517 118.297 120.5532 119.7645 119.6819 120.5528 119.7647 119.6821 119.9564 119.7926 120.2511 119.4605 119.9027 120.6368</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 25 25 26 26 7 7 10 10 6 6 10 10 6 6 7 7 5 5 9 9 5 5 8 8 3 3 5 5 6 6 17 17 6 6 18 18 5 5 19 19 7 7 20 20 4 4 14 14 4 4 13 13 10 10 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 3 3 3 4 4 4 4 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">7 7 7 7 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">5 11 5 11 13 14 13 14 8 9 8 9 3 11 3 11 15 19 15 19 13 17 13 17 14 18 14 18 16 20 16 20 12 21 12 21 12 22 12 22 16 23 16 23 15 24 15 24 8 21 8 21 9 22 9 22 11 24 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">179.8776 -0.1389 -0.1549 179.8287 178.1068 -2.1692 2.1723 -178.1037 -91.9308 92.3542 88.0445 -87.6705 -0.055 179.9625 179.9694 -0.0131 -179.974 0.016 0.0039 179.9939 -176.7511 3.9315 -0.9248 179.7578 176.7567 -3.9368 0.9303 -179.7633 -179.9716 0.0222 0.0119 -179.9943 0.1942 -179.5718 179.5141 -0.2518 -0.2052 179.5623 -179.5141 0.2533 0.0064 179.9984 -179.9834 0.0087 -0.0011 179.9962 -179.9947 0.0026 -179.7267 0.0395 0.5424 -179.6915 179.7321 -0.0356 -0.537 179.6954 -0.0078 179.995 -179.9998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.0159"
                                 y3="-2.7789"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.0367"
                                 y3="-2.0002"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.2039"
                                 y3="-1.8248"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="4.7631" y3="0.0018" z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.8513"
                                 y3="0.6093"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.5871" y3="0.4526" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.7091"
                                 y3="-0.4934"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.2800" y3="0.3752" z3="1.2081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.2809"
                                 y3="0.3805"
                                 z3="-1.2079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3845"
                                 y3="1.9006"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.0913"
                                 y3="-0.3060"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.3607"
                                 y3="0.1538"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6669"
                                 y3="0.2259"
                                 z3="1.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6678"
                                 y3="0.2310"
                                 z3="-1.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7668"
                                 y3="2.0880"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6202"
                                 y3="0.9847"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.7545"
                                 y3="0.4298"
                                 z3="2.1586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.7562"
                                 y3="0.4392"
                                 z3="-2.1587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.7359"
                                 y3="2.7738"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.7913"
                                 y3="-1.1377"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.1955"
                                 y3="0.1666"
                                 z3="2.1562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1971"
                                 y3="0.1757"
                                 z3="-2.1554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.1788"
                                 y3="3.0929"
                                 z3="0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.6964"
                                 y3="1.1313"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.2668"
                                 y3="-0.0493"
                                 z3="-0.8749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.2661"
                                 y3="-0.0529"
                                 z3="0.8763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16/h1-8H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,11,8,9,13,14,6,12,5,7,4,3,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;s6;s6;s5;s7;s4;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.195346 0.000000 1.252857 1.252938 0.000000 7.327150 5.132920 6.240317 0.000000 3.582763 2.756454 2.459506 5.647171 0.000000 4.149482 2.513796 2.897280 4.200262 1.446910 0.000000 2.306000 2.306136 1.424027 6.491117 1.397057 2.483435 0.000000 4.719221 2.941541 3.531527 3.705330 2.461292 1.394850 3.339400 0.000000 4.723291 2.944480 3.534712 3.705348 2.460984 1.394840 3.340648 2.416006 0.000000 4.721905 4.151633 3.729775 6.434161 1.397054 2.446203 2.415907 3.299051 3.297917 0.000000 2.696613 3.557344 2.422609 7.860429 2.419788 3.755809 1.394846 4.586176 4.587508 2.789669 0.000000 6.124423 3.960896 4.974981 1.410613 4.236558 2.789648 5.110943 2.415961 2.415978 5.056504 6.468363 0.000000 5.693630 3.652131 4.544296 2.429521 3.739744 2.415928 4.596675 1.394913 2.789702 4.547091 5.907685 1.394754 0.000000 5.696894 3.654369 4.546675 2.429519 3.739554 2.415930 4.597544 2.789693 1.394934 4.546336 5.908696 1.394752 2.415806 0.000000 4.924487 4.957117 4.213391 7.813554 2.419855 3.731378 2.789689 4.556963 4.556569 1.394945 2.415893 6.425526 5.869276 5.869028 0.000000 4.091267 4.720440 3.705644 8.440723 2.794232 4.240814 2.416006 5.083383 5.083998 2.416035 1.394863 7.030175 6.446780 6.447285 1.394834 0.000000 4.757190 3.329914 3.685434 4.572638 2.696762 2.165201 3.403874 1.087466 3.407763 3.375536 4.471386 3.395038 2.145253 3.877053 4.449925 4.909336 0.000000 4.764479 3.334623 3.690983 4.572652 2.696445 2.165354 3.406208 3.407903 1.087555 3.373745 4.473970 3.395083 3.877149 2.145263 4.449378 4.910633 4.317311 0.000000 5.698323 4.836114 4.622354 6.158164 2.167575 2.671760 3.409065 3.357460 3.355369 1.087732 3.877252 4.862770 4.418878 4.417399 2.143566 3.394122 3.516795 3.513410 0.000000 2.417764 3.923964 2.677078 8.629961 3.419884 4.658266 2.179605 5.428479 5.430399 3.876075 1.087072 7.267673 6.710397 6.711906 3.384486 2.129286 5.271087 5.274742 4.963397 0.000000 6.362727 4.396688 5.289036 2.670419 4.606944 3.396284 5.398618 2.147451 3.876676 5.350558 6.663224 2.162158 1.087032 3.405549 6.624432 7.195024 2.455150 4.964157 5.186065 7.427599 0.000000 6.367916 4.399977 5.292659 2.670381 4.606641 3.396251 5.399914 3.876623 2.147445 5.349390 6.664803 2.162110 3.405501 1.086987 6.624020 7.195811 4.964016 2.455084 5.183791 7.430010 4.311610 0.000000 5.985848 6.023216 5.299436 8.522246 3.403753 4.599260 3.875768 5.359084 5.358320 2.154320 3.400028 7.169615 6.621565 6.621029 1.086080 2.153914 5.216403 5.215170 2.463653 4.274710 7.337063 7.336181 0.000000 4.740754 5.675257 4.575597 9.526695 3.880371 5.326914 3.400532 6.143670 6.144486 3.400074 2.154572 8.116179 7.516237 7.516924 2.153748 1.086139 5.903987 5.905654 4.287583 2.442862 8.237417 8.238517 2.480118 0.000000 7.826475 5.649948 6.766540 1.011348 6.215262 4.787165 7.044413 4.518148 4.022812 6.986339 8.407634 2.107277 3.342831 2.635158 8.359129 8.989714 5.458252 4.715113 6.691093 9.165034 3.677562 2.444169 9.053826 10.071118 0.000000 7.824748 5.648895 6.765367 1.011361 6.215293 4.787115 7.043966 4.022730 4.518135 6.986628 8.407079 2.107243 2.635095 3.342813 8.359189 8.989397 4.715064 5.458258 6.691723 9.164202 2.444117 3.677530 9.054036 10.070692 1.751204 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0827886 0.3612721 0.2999395</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="180">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="180">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="180">1.13266 0.85890 0.98385 0.91746 1.17939 1.09937 1.04721 0.33003 0.29224 0.36636 1.13269 0.85883 0.98672 0.93110 0.90956 1.37795 1.03164 0.15906 0.43206 0.35597 1.15951 0.83049 0.89691 0.58752 0.97080 1.02058 0.98305 0.05470 0.16342 0.30599 1.15902 0.83143 0.80874 0.75904 0.94523 1.23234 0.97807 0.20674 0.58094 0.20702 1.17430 0.81368 0.76033 0.40309 0.95154 0.92859 0.75070 -0.15277 -0.06266 0.21573 1.17420 0.81381 0.75018 0.40755 0.89978 0.83259 0.92949 -0.15783 0.21037 -0.18359 1.17425 0.81377 0.76233 0.35118 0.94584 0.82241 0.86171 -0.12524 -0.01041 0.22018 1.17435 0.81398 0.75253 0.52553 0.92455 0.77201 0.93386 0.06871 0.23641 0.15573 1.17435 0.81398 0.75252 0.52558 0.92451 0.77209 0.93380 0.06864 0.23654 0.15569 1.17436 0.81395 0.75548 0.53299 0.93430 0.93646 0.76085 0.08770 0.13203 0.23235 1.17435 0.81396 0.75526 0.55787 0.92895 0.96178 0.73942 0.12209 0.11626 0.21336 1.17441 0.81407 0.77030 0.29280 0.82757 0.78748 0.96115 -0.07716 0.17442 -0.23666 1.17427 0.81412 0.74555 0.52241 0.92590 0.81423 0.91800 0.14110 0.26139 0.09833 1.17427 0.81412 0.74554 0.52242 0.92592 0.81424 0.91799 0.14124 0.26135 0.09832 1.17441 0.81406 0.76034 0.52326 0.93304 0.95104 0.73068 -0.01169 0.12605 0.22890 1.17437 0.81410 0.75516 0.52724 0.95189 0.91728 0.75996 0.12764 -0.05528 0.23844 0.52041 0.24269 0.52037 0.24276 0.51621 0.21600 0.51075 0.20195 0.51967 0.25859 0.51969 0.25856 0.51940 0.23763 0.51853 0.23828 0.49816 0.20170 0.49815 0.20170</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8931 4.3313 0.0033</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4224</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.7555 -102.2534 -85.8082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.9239 -0.0027 -0.0189</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.1835 -18.3144 -1.8692 -7.9239 -0.0027 -0.0189</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">66.4101 43.3680 -0.0128 -14.5178 9.7815 0.0123 22.5993 -7.8470 0.0128 -0.1017</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2523.3703 -1043.0879 -319.0782 -83.0678 -0.1211 -86.6809 0.1456 0.0474 -0.0898 -791.7803 -576.7085 -233.6599 -0.1857 -0.0434 15.0174</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="-2.36696"
                                 y3="-2.849855"
                                 z3="0.002572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.170673"
                                 y3="-2.269273"
                                 z3="-0.004261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.420854"
                                 y3="-1.964291"
                                 z3="-0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.883056"
                                 y3="0.145598"
                                 z3="0.000888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.866483"
                                 y3="0.529704"
                                 z3="-0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.626828"
                                 y3="0.376187"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.826158"
                                 y3="-0.52539"
                                 z3="0.00023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.35381"
                                 y3="0.343197"
                                 z3="1.216176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.354765"
                                 y3="0.351073"
                                 z3="-1.215901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.389989"
                                 y3="1.852282"
                                 z3="-0.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.221285"
                                 y3="-0.279471"
                                 z3="0.000844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.489084"
                                 y3="0.226318"
                                 z3="0.000583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.759245"
                                 y3="0.2676"
                                 z3="1.223788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.760213"
                                 y3="0.275407"
                                 z3="-1.222899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.776171"
                                 y3="2.115338"
                                 z3="0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.698447"
                                 y3="1.043156"
                                 z3="0.000799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.814111"
                                 y3="0.36568"
                                 z3="2.169981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.815794"
                                 y3="0.379643"
                                 z3="-2.169955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.674501"
                                 y3="2.681062"
                                 z3="-0.000473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.90066"
                                 y3="-1.135397"
                                 z3="0.001239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.297797"
                                 y3="0.236306"
                                 z3="2.179033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.299511"
                                 y3="0.250144"
                                 z3="-2.177903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.133649"
                                 y3="3.150754"
                                 z3="0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.776274"
                                 y3="1.234464"
                                 z3="0.00121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.4013"
                                 y3="0.087435"
                                 z3="-0.870428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.400589"
                                 y3="0.081828"
                                 z3="0.872234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16/h1-8H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,11,8,9,13,14,6,12,5,7,4,3,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;s6;s6;s5;s7;s4;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.271739 0.000000 1.295898 1.286849 0.000000 7.844455 5.601055 6.647624 0.000000 3.697683 2.884171 2.554865 5.762355 0.000000 4.401151 2.763058 3.109797 4.262470 1.501182 0.000000 2.386548 2.404533 1.494893 6.742683 1.426254 2.613424 0.000000 5.050995 3.261674 3.808301 3.737853 2.538511 1.417329 3.513569 0.000000 5.057851 3.265157 3.813472 3.737864 2.538464 1.417319 3.516452 2.432090 0.000000 4.802559 4.298135 3.816697 6.501066 1.422417 2.499281 2.417347 3.359386 3.356352 0.000000 2.708644 3.642193 2.465801 8.115481 2.489951 3.903571 1.416636 4.774541 4.776849 2.810341 0.000000 6.614840 4.429653 5.376454 1.396307 4.366121 2.866177 5.368134 2.459821 2.459820 5.142870 6.729404 0.000000 6.122734 4.065495 4.894184 2.453761 3.835718 2.461056 4.811637 1.407487 2.816312 4.607130 6.128754 1.424991 0.000000 6.128372 4.068240 4.898186 2.453766 3.835701 2.461061 4.813743 2.816319 1.407500 4.604951 6.130559 1.424982 2.446700 0.000000 4.982028 5.100339 4.298867 7.908453 2.482165 3.821655 2.806416 4.655740 4.653609 1.410921 2.435824 6.543838 5.962569 5.960937 0.000000 4.114413 4.839152 3.772554 8.628314 2.878133 4.376397 2.442499 5.243318 5.243500 2.446153 1.406067 7.233797 6.618079 6.618244 1.414273 0.000000 5.015630 3.555293 3.890258 4.616245 2.749719 2.178133 3.531692 1.096141 3.428807 3.431904 4.626640 3.446911 2.165283 3.912429 4.545277 5.052475 0.000000 5.027868 3.560914 3.899214 4.616271 2.749626 2.178111 3.536764 3.428801 1.096142 3.426623 4.630854 3.446916 3.912423 2.165305 4.541394 5.052800 4.339959 0.000000 5.784070 4.975909 4.704927 6.108602 2.159907 2.646867 3.407000 3.325642 3.320246 1.094897 3.905235 4.833344 4.371983 4.367924 2.176478 3.439038 3.505400 3.496307 0.000000 2.300349 3.898526 2.614672 8.876634 3.461040 4.773159 2.162330 5.592117 5.595581 3.902525 1.092777 7.514160 6.915011 6.917812 3.439732 2.187918 5.402383 5.408731 4.997346 0.000000 6.808146 4.803643 5.644283 2.695476 4.709175 3.449940 5.619811 2.172004 3.913326 5.416272 6.892675 2.186855 1.097046 3.444368 6.720961 7.371779 2.487070 5.009450 5.148420 7.644746 0.000000 6.817137 4.807740 5.650430 2.695492 4.709148 3.449944 5.623006 3.913334 2.172019 5.412985 6.895521 2.186849 3.444371 1.097047 6.718394 7.372043 5.009457 2.487103 5.142308 7.649239 4.356958 0.000000 6.049391 6.177049 5.394196 8.561456 3.465537 4.673266 3.901739 5.431248 5.427964 2.174024 3.431344 7.239677 6.673541 6.670908 1.095389 2.181964 5.296200 5.290217 2.503601 4.354239 7.389530 7.385315 0.000000 4.741989 5.786862 4.635826 9.720509 3.972802 5.470846 3.435153 6.312562 6.312795 3.442183 2.170251 8.326614 7.695036 7.695250 2.185487 1.094674 6.058940 6.059365 4.349389 2.526449 8.421986 8.422334 2.523961 0.000000 8.350788 6.111563 7.176936 1.015456 6.343344 4.861738 7.305460 4.560866 4.069803 7.070608 8.674255 2.105829 3.376189 2.671125 8.470026 9.191182 5.510337 4.775041 6.663264 9.422398 3.707574 2.480621 9.109728 10.279029 0.000000 8.347808 6.110227 7.174960 1.015456 6.343335 4.861721 7.304449 4.069769 4.560865 7.071611 8.673325 2.105825 2.671104 3.376187 8.470836 9.191082 4.774987 5.510350 6.665159 9.420908 2.480589 3.707586 9.111098 10.278900 1.742672 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0198304 0.3347100 0.2774578</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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6786 NPrTT= 35346 LenC2= 6194 LenP2D= 21032.</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= 180 RedAO= T EigKep= 6.91D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26.</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">-721.822993268413</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.912206250970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089212982557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.786421171457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.125785079512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-720.935608752434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.850812419024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-720.935632191026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023438593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-718.832043099177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.103589091849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.793220745757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.961177646580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-718.829672836830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.963547908928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.015091311880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.185418475050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.165247025702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150155713822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.188660327345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023413301643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.201215958948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012555631603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.203915247342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002699288394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.204533634887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000618387545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.204560037040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026402153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.204563130249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003093209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.204563526489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000396240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.204563565957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.204563580031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.204563581878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.204563581890</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">-722.204563581893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-722.204563582</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.198768660243e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.748226905492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.274719914965e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   939524096 MDV=   806715940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715940 LenY=   806683099</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=  16290 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">3.51354700e-01 1.70407264e+00 1.29978544e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040879939 -0.038350847 0.000060856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047311994 -0.012754951 -0.000054946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003699523 0.003084876 -0.000091246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011506303 0.001978882 0.000017534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001857904 0.004467424 0.000063306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009270178 0.004837264 -0.000052977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020019164 0.021330317 0.000082879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007079524 0.003250105 0.008243716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007090232 0.003256811 -0.008274278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005194474 0.009269025 -0.000019596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020538057 -0.004513606 -0.000006428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038356008 -0.005156739 -0.000013194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006190129 0.001145954 0.016195627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006175357 0.001222301 -0.016158593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003534976 0.011773027 -0.000007047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008633700 -0.001168062 -0.000010544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004300538 -0.000057546 0.003916117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004281881 -0.000040919 -0.003856954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006287505 0.000322252 -0.000003286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002649265 -0.007415985 -0.000005640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004525283 -0.000494038 0.004976463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004544002 -0.000474543 -0.005002470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002420162 0.006167497 0.000014425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005942525 -0.000275559 -0.000002294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003474170 -0.000697602 -0.001485482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003471616 -0.000705338 0.001474050</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047311994</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011435699</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223115577937</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223580330606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000464752669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223461792054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000118538551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223587673382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125881328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223592562021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004888638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223594527606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001965586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223603636277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009108671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223603865373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223603756034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000109339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223603869363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223603928244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223603930391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223603930557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223603930599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223603930597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-722.223603931</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.187362235957e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.689683917609e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.246160248546e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   939524096 MDV=   806715940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715940 LenY=   806683099</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="180">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">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 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 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="180">-18.791565 -18.789153 -14.202156 -14.007095 -9.973075 -9.949413 -9.947041 -9.932522 -9.931915 -9.930040 -9.926469 -9.908526 -9.902349 -9.902328 -9.897747 -9.897730 -1.100516 -0.943672 -0.839232 -0.813912 -0.763171 -0.733678 -0.710681 -0.671444 -0.659159 -0.631240 -0.574388 -0.555149 -0.548448 -0.527758 -0.488943 -0.473859 -0.472708 -0.458681 -0.452913 -0.445575 -0.425535 -0.416296 -0.401788 -0.391054 -0.385652 -0.369898 -0.356803 -0.344079 -0.339075 -0.333969 -0.312678 -0.300528 -0.272094 -0.260089 -0.254033 -0.246022 -0.245562 -0.225747 -0.220022 -0.168692 -0.129447 -0.060739 -0.047045 -0.027346 -0.015475 0.054858 0.061199 0.079375 0.096947 0.102986 0.106309 0.114066 0.118549 0.127802 0.136261 0.147328 0.156647 0.160215 0.163824 0.167503 0.188393 0.193843 0.209329 0.217051 0.227428 0.232373 0.252746 0.257535 0.263703 0.281190 0.292240 0.295829 0.303719 0.309651 0.315336 0.321989 0.335175 0.341490 0.343941 0.350608 0.354943 0.363399 0.365833 0.380935 0.385759 0.395476 0.398266 0.408632 0.413778 0.416680 0.423033 0.430377 0.440083 0.457125 0.461104 0.470177 0.491160 0.494205 0.497063 0.520774 0.533353 0.544412 0.583671 0.591714 0.597680 0.602527 0.610942 0.626553 0.630551 0.646966 0.664282 0.669596 0.687970 0.708168 0.709784 0.713402 0.754105 0.775579 0.795873 0.803487 0.834152 0.858087 0.896256 0.907212 0.916394 0.940715 0.951828 0.957486 0.981061 0.989441 1.008822 1.038110 1.047137 1.115654 1.117918 1.143700 1.177328 1.192568 1.201752 1.224403 1.281360 1.342998 1.371961 1.428883 1.460014 1.495577 1.595447 1.762852 22.248647 22.418587 22.525059 22.554668 22.581238 22.593541 22.638138 22.653005 22.691796 22.702755 22.757198 22.790503 31.355319 31.494857 41.465493 41.566692</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">29.116393 29.116810 22.046872 22.047126 15.954211 15.957989 15.954242 15.955578 15.953763 15.955600 15.954322 15.954171 15.954308 15.955804 15.954263 15.956016 2.497740 2.820960 1.845629 1.564173 1.557399 1.813414 1.632801 1.595360 1.766179 1.921848 1.569712 1.384791 1.592696 1.792784 1.740245 1.341097 1.369058 1.709243 1.729474 1.897403 1.412316 2.027507 1.280382 1.400892 1.289021 1.186185 1.455714 1.097376 1.256639 1.224428 1.565390 1.334933 1.429123 2.315605 1.376851 1.271322 2.279718 2.514016 1.152861 1.568357 2.445724 1.439020 1.679922 1.518147 1.620989 1.811980 2.068170 1.836599 1.540770 1.610618 1.191660 1.757172 1.206460 1.224573 1.373864 1.636856 1.246367 1.391746 1.321361 1.559382 2.296784 1.822086 1.387037 0.858331 1.718623 1.757418 1.410324 1.273229 1.684073 1.558121 1.425662 1.243451 1.381639 1.897926 1.271540 1.462147 1.390006 1.761599 1.896087 2.067231 1.599166 1.872589 1.522837 1.481879 2.119706 1.786406 1.706535 1.854507 2.310307 1.800185 2.182116 2.279782 2.427379 2.248972 1.578396 2.342132 2.134093 1.626713 1.868539 2.028138 2.096461 2.322063 2.386836 2.342163 3.017444 2.154063 2.098814 2.476838 2.011797 2.592817 3.142468 1.900153 2.271438 2.587411 2.609491 2.563231 2.399553 2.317041 2.362821 2.784957 2.304234 2.761419 2.754746 3.115788 2.921765 2.883295 2.799660 2.988665 2.900596 2.847566 2.987193 2.931783 3.084365 2.582594 2.565817 2.966037 2.885117 2.481405 2.840113 2.806184 2.708629 2.696828 3.800656 3.477257 3.071331 3.201261 4.802958 5.367504 57.410686 57.405854 57.410896 57.404426 57.407867 57.403343 57.395971 57.402215 57.393663 57.396806 57.381433 57.383921 80.066746 80.070806 105.851175 105.838261</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.187362235957D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1332.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T08:10:21.000+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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.207454 -0.175557 0.027022 -0.708559 0.217471 0.323452 0.183982 -0.357669 -0.357698 -0.360484 -0.383306 0.511610 -0.415302 -0.415414 -0.230099 -0.210793 0.236905 0.236873 0.267782 0.287292 0.221745 0.221754 0.242966 0.243189 0.300146 0.300147</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="51">-9.94941 -9.94704 -9.93252 -9.93191 -9.93004 -9.92647 -9.90853 -9.90235 -9.90233 -9.89775 -9.89773 -1.10052 -0.94367 -0.83923 -0.81391 -0.76317 -0.73368 -0.71068 -0.67144 -0.65916 -0.63124 -0.57439 -0.55515 -0.54845 -0.52776 -0.48894 -0.47386 -0.47271 -0.45868 -0.45291 -0.44557 -0.42553 -0.41630 -0.40179 -0.39105 -0.38565 -0.36990 -0.35680 -0.34408 -0.33908 -0.33397 -0.31268 -0.30053 -0.27209 -0.26009 -0.25403 -0.24602 -0.24556 -0.22575 -0.22002 -0.16869</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.12945 -0.06074 -0.04704 -0.02735 -0.01547 0.05486 0.06120 0.07938 0.09695 0.10299 0.10631 0.11407 0.11855 0.12780 0.13626 0.14733 0.15665 0.16022 0.16382 0.16750 0.18839 0.19384 0.20933 0.21705 0.22743 0.23237 0.25275 0.25753 0.26370 0.28119 0.29224 0.29583 0.30372 0.30965 0.31534 0.32199 0.33518 0.34149 0.34394 0.35061 0.35494 0.36340 0.36583 0.38093 0.38576 0.39548 0.39827 0.40863 0.41378 0.41668 0.42303 0.43038 0.44008 0.45713 0.46110 0.47018 0.49116 0.49421 0.49706 0.52077 0.53335 0.54441 0.58367 0.59171 0.59768 0.60253 0.61094 0.62655 0.63055 0.64697 0.66428 0.66960 0.68797 0.70817 0.70978 0.71340 0.75410 0.77558 0.79587 0.80349 0.83415 0.85809 0.89626 0.90721 0.91639 0.94071 0.95183 0.95749 0.98106 0.98944 1.00882 1.03811 1.04714 1.11565 1.11792 1.14370 1.17733 1.19257 1.20175 1.22440 1.28136 1.34300 1.37196 1.42888 1.46001 1.49558 1.59545 1.76285 22.24865 22.41859 22.52506 22.55467 22.58124 22.59354 22.63814 22.65300 22.69180 22.70275 22.75720 22.79050 31.35532 31.49486 41.46549 41.56669</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="180">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dictRef="g:totaloccup"
                                rows="180">1.13276 0.85884 0.98976 0.93053 1.10290 1.14016 1.04473 0.30842 0.33408 0.37779 1.13278 0.85878 0.99322 0.93527 0.90160 1.35320 1.02758 0.18263 0.43290 0.36290 1.15968 0.83045 0.89472 0.65631 0.94555 0.99896 0.95863 0.04986 0.17360 0.31350 1.15902 0.83143 0.80959 0.75690 0.94864 1.22890 0.97956 0.19596 0.57216 0.21536 1.17440 0.81378 0.75582 0.46300 0.92527 0.90993 0.74552 -0.14989 -0.06215 0.22314 1.17428 0.81394 0.74599 0.44071 0.87140 0.83034 0.91609 -0.15035 0.21920 -0.18048 1.17441 0.81381 0.76022 0.44522 0.93737 0.77839 0.84520 -0.14038 -0.02626 0.22974 1.17440 0.81403 0.75311 0.54181 0.91797 0.76197 0.92716 0.06009 0.24322 0.15099 1.17440 0.81403 0.75311 0.54183 0.91794 0.76204 0.92713 0.05997 0.24334 0.15106 1.17442 0.81397 0.75624 0.55078 0.92972 0.92294 0.75264 0.07859 0.11042 0.24041 1.17439 0.81399 0.75545 0.57314 0.91683 0.95817 0.73763 0.11986 0.09753 0.22021 1.17445 0.81412 0.76896 0.31705 0.82679 0.77704 0.95014 -0.07275 0.18164 -0.22427 1.17432 0.81416 0.74455 0.53429 0.91547 0.81263 0.90536 0.13697 0.27127 0.09453 1.17432 0.81416 0.74454 0.53431 0.91549 0.81265 0.90533 0.13712 0.27125 0.09448 1.17444 0.81411 0.75952 0.53338 0.91997 0.94417 0.73133 -0.00678 0.12649 0.23384 1.17440 0.81414 0.75484 0.54468 0.94572 0.90937 0.75386 0.12087 -0.04449 0.24010 0.51606 0.25216 0.51606 0.25212 0.51307 0.22770 0.50602 0.20616 0.51518 0.26941 0.51518 0.26942 0.51455 0.24789 0.51425 0.24517 0.49574 0.19980 0.49574 0.19980</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.219964 -0.180868 0.018735 -0.697522 0.201187 0.318875 0.182281 -0.344738 -0.344861 -0.330124 -0.367198 0.486833 -0.403557 -0.403654 -0.230466 -0.213481 0.231772 0.231817 0.259234 0.287818 0.215418 0.215406 0.237558 0.240586 0.304455 0.304459</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">6.83266832e-01 1.79940307e+00 8.64053523e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7367 4.5736 0.0022</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8923</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.3080 -103.6651 -86.4838</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.8264 0.0078 -0.0387</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.5109 -19.8461 -2.6648 -8.8264 0.0078 -0.0387</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">98.9394 51.3691 -0.0395 -9.3133 18.2448 -0.0303 26.3971 -5.8453 -0.0392 -0.1503</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2633.3608 -1129.2916 -325.5010 -145.5597 0.0031 -160.5161 0.4425 0.1195 0.1746 -862.6775 -619.0081 -247.2393 -0.2537 0.0749 0.3536</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">-722.2236039</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.116E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.139E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.7363395,-14.7551029,-1.9812366,-6.5622105,0.0057988,-0.0287453</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H10N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6832668 1.7994031 0.0008641</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="-2.36696005"
                        y3="-2.8498552"
                        z3="0.0025722">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000065125 0.000135829 0.000020433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000267735 0.000130026 0.000005277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000224585 -0.000431773 -0.000041243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000116158 0.000152225 0.000001144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000016212 -0.000107447 -0.000004569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000034678 0.000076086 0.000008336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000037226 0.000144780 0.000029238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011828 -0.000031649 0.000007981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015304 0.000003000 -0.000005233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007516 0.000073376 -0.000017870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016520 0.000024389 -0.000001833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000160158 -0.000069075 -0.000003614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000084096 -0.000000329 0.000005094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000090223 -0.000001508 -0.000002587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000076454 0.000047025 -0.000000970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000052496 -0.000097713 -0.000001329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004042 0.000003962 0.000005990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003178 0.000003263 -0.000005653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012537 0.000002729 0.000000549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000034253 0.000035455 0.000000608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014183 -0.000010820 0.000005570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014114 -0.000012332 -0.000005500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000021039 0.000014585 0.000000222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004065 0.000033875 0.000000106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000020752 -0.000058953 -0.000013728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000020861 -0.000059006 0.000013582</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.17067326"
                        y3="-2.26927326"
                        z3="-0.0042606"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.42085357"
                        y3="-1.96429056"
                        z3="-0.00033531"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.88305618"
                        y3="0.14559847"
                        z3="0.00088775"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.86648282"
                        y3="0.52970397"
                        z3="-0.00019277"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.62682849"
                        y3="0.37618719"
                        z3="-0.00005991"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.82615789"
                        y3="-0.52539019"
                        z3="0.00022993"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.35381037"
                        y3="0.3431973"
                        z3="1.21617593"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.35476548"
                        y3="0.35107272"
                        z3="-1.21590085"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38998901"
                        y3="1.85228168"
                        z3="-0.0002545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.22128501"
                        y3="-0.27947062"
                        z3="0.00084374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.48908441"
                        y3="0.22631817"
                        z3="0.0005834"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.75924547"
                        y3="0.26759981"
                        z3="1.22378801"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.76021303"
                        y3="0.27540699"
                        z3="-1.22289945"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.77617074"
                        y3="2.11533824"
                        z3="0.00016239"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.69844654"
                        y3="1.04315562"
                        z3="0.00079902"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.81411094"
                        y3="0.36568036"
                        z3="2.16998135"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.81579387"
                        y3="0.37964302"
                        z3="-2.16995526"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.67450139"
                        y3="2.68106168"
                        z3="-0.00047329"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.90066036"
                        y3="-1.13539726"
                        z3="0.00123944"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.2977968"
                        y3="0.23630646"
                        z3="2.17903323"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.29951072"
                        y3="0.25014433"
                        z3="-2.17790286"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.13364941"
                        y3="3.15075373"
                        z3="0.00012271"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.77627397"
                        y3="1.23446448"
                        z3="0.0012097"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.40129975"
                        y3="0.08743453"
                        z3="-0.87042831"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.40058853"
                        y3="0.08182832"
                        z3="0.87223429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N2O2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16/h1-8H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,11,8,9,13,14,6,12,5,7,4,3,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;s6;s6;s5;s7;s4;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014352</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H10N2O2)]</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="-2.36696"
                        y3="-2.84986"
                        z3="0.00257"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.17067"
                        y3="-2.26927"
                        z3="-0.00426"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.42085"
                        y3="-1.96429"
                        z3="-0.00034"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.88306"
                        y3="0.1456"
                        z3="0.00089"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.86648"
                        y3="0.5297"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.62683"
                        y3="0.37619"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.82616"
                        y3="-0.52539"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.35381"
                        y3="0.3432"
                        z3="1.21618"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.35476"
                        y3="0.35107"
                        z3="-1.2159"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38999"
                        y3="1.85228"
                        z3="-0.00025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.22128"
                        y3="-0.27947"
                        z3="0.00084"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.48908"
                        y3="0.22632"
                        z3="0.00058"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.75925"
                        y3="0.2676"
                        z3="1.22379"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.76021"
                        y3="0.27541"
                        z3="-1.2229"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.77617"
                        y3="2.11534"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.69845"
                        y3="1.04316"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.81411"
                        y3="0.36568"
                        z3="2.16998"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.81579"
                        y3="0.37964"
                        z3="-2.16995"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.6745"
                        y3="2.68106"
                        z3="-0.00047"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.90066"
                        y3="-1.1354"
                        z3="0.00124"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.2978"
                        y3="0.23631"
                        z3="2.17903"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.29951"
                        y3="0.25014"
                        z3="-2.1779"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.13365"
                        y3="3.15075"
                        z3="0.00012"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.77627"
                        y3="1.23446"
                        z3="0.00121"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.4013"
                        y3="0.08744"
                        z3="-0.87043"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.40059"
                        y3="0.08183"
                        z3="0.87223"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C 12 H 10 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</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/C12H10N2O2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16/h1-8H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,11,8,9,13,14,6,12,5,7,4,3,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;s6;s6;s5;s7;s4;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s4;s4;/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-27402.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=000014352-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">000014352</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000486 0.000094 0.011992 0.003409</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.848501e-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">1002.5638466474</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-2.36696"
                                 y3="-2.849855"
                                 z3="0.002572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.170673"
                                 y3="-2.269273"
                                 z3="-0.004261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.420854"
                                 y3="-1.964291"
                                 z3="-0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.883056"
                                 y3="0.145598"
                                 z3="0.000888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.866483"
                                 y3="0.529704"
                                 z3="-0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.626828"
                                 y3="0.376187"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.826158"
                                 y3="-0.52539"
                                 z3="0.00023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.35381"
                                 y3="0.343197"
                                 z3="1.216176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.354765"
                                 y3="0.351073"
                                 z3="-1.215901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.389989"
                                 y3="1.852282"
                                 z3="-0.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.221285"
                                 y3="-0.279471"
                                 z3="0.000844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.489084"
                                 y3="0.226318"
                                 z3="0.000583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.759245"
                                 y3="0.2676"
                                 z3="1.223788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.760213"
                                 y3="0.275407"
                                 z3="-1.222899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.776171"
                                 y3="2.115338"
                                 z3="0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.698447"
                                 y3="1.043156"
                                 z3="0.000799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.814111"
                                 y3="0.36568"
                                 z3="2.169981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.815794"
                                 y3="0.379643"
                                 z3="-2.169955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.674501"
                                 y3="2.681062"
                                 z3="-0.000473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.90066"
                                 y3="-1.135397"
                                 z3="0.001239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.297797"
                                 y3="0.236306"
                                 z3="2.179033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.299511"
                                 y3="0.250144"
                                 z3="-2.177903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.133649"
                                 y3="3.150754"
                                 z3="0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.776274"
                                 y3="1.234464"
                                 z3="0.00121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.4013"
                                 y3="0.087435"
                                 z3="-0.870428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.400589"
                                 y3="0.081828"
                                 z3="0.872234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16/h1-8H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,11,8,9,13,14,6,12,5,7,4,3,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;s6;s6;s5;s7;s4;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.271739 0.000000 1.295897 1.286850 0.000000 7.844455 5.601054 6.647625 0.000000 3.697683 2.884171 2.554866 5.762355 0.000000 4.401150 2.763057 3.109797 4.262470 1.501181 0.000000 2.386548 2.404533 1.494894 6.742683 1.426254 2.613423 0.000000 5.050994 3.261674 3.808301 3.737853 2.538511 1.417329 3.513569 0.000000 5.057851 3.265156 3.813472 3.737865 2.538464 1.417319 3.516452 2.432090 0.000000 4.802559 4.298135 3.816698 6.501066 1.422417 2.499281 2.417347 3.359386 3.356352 0.000000 2.708643 3.642193 2.465800 8.115481 2.489951 3.903570 1.416635 4.774541 4.776849 2.810341 0.000000 6.614839 4.429652 5.376454 1.396307 4.366120 2.866177 5.368134 2.459822 2.459820 5.142870 6.729404 0.000000 6.122734 4.065495 4.894185 2.453761 3.835718 2.461056 4.811637 1.407487 2.816312 4.607129 6.128753 1.424991 0.000000 6.128372 4.068239 4.898187 2.453766 3.835701 2.461061 4.813743 2.816319 1.407501 4.604951 6.130559 1.424981 2.446700 0.000000 4.982028 5.100339 4.298867 7.908453 2.482165 3.821655 2.806416 4.655740 4.653609 1.410921 2.435824 6.543838 5.962569 5.960937 0.000000 4.114413 4.839153 3.772555 8.628314 2.878134 4.376397 2.442499 5.243318 5.243500 2.446153 1.406067 7.233797 6.618079 6.618245 1.414273 0.000000 5.015630 3.555293 3.890258 4.616245 2.749719 2.178133 3.531692 1.096141 3.428807 3.431904 4.626640 3.446910 2.165282 3.912429 4.545277 5.052475 0.000000 5.027868 3.560913 3.899214 4.616271 2.749626 2.178110 3.536764 3.428800 1.096141 3.426623 4.630854 3.446915 3.912422 2.165305 4.541394 5.052801 4.339959 0.000000 5.784070 4.975909 4.704928 6.108602 2.159907 2.646867 3.407000 3.325642 3.320246 1.094897 3.905236 4.833343 4.371982 4.367924 2.176479 3.439039 3.505400 3.496307 0.000000 2.300349 3.898526 2.614671 8.876633 3.461039 4.773158 2.162329 5.592117 5.595580 3.902524 1.092776 7.514159 6.915010 6.917811 3.439732 2.187918 5.402383 5.408731 4.997346 0.000000 6.808145 4.803643 5.644284 2.695476 4.709176 3.449940 5.619811 2.172005 3.913326 5.416273 6.892675 2.186855 1.097046 3.444367 6.720962 7.371780 2.487070 5.009449 5.148420 7.644746 0.000000 6.817137 4.807739 5.650431 2.695492 4.709149 3.449945 5.623006 3.913334 2.172020 5.412985 6.895521 2.186849 3.444371 1.097047 6.718395 7.372044 5.009457 2.487103 5.142308 7.649238 4.356958 0.000000 6.049391 6.177049 5.394196 8.561456 3.465537 4.673265 3.901739 5.431248 5.427964 2.174024 3.431344 7.239677 6.673540 6.670908 1.095389 2.181964 5.296200 5.290217 2.503601 4.354239 7.389530 7.385315 0.000000 4.741989 5.786861 4.635826 9.720508 3.972802 5.470846 3.435152 6.312561 6.312795 3.442184 2.170251 8.326614 7.695035 7.695250 2.185487 1.094673 6.058940 6.059365 4.349390 2.526448 8.421986 8.422335 2.523962 0.000000 8.350788 6.111563 7.176937 1.015456 6.343344 4.861738 7.305460 4.560867 4.069804 7.070608 8.674255 2.105830 3.376189 2.671125 8.470027 9.191182 5.510337 4.775041 6.663264 9.422398 3.707573 2.480621 9.109728 10.279029 0.000000 8.347808 6.110227 7.174961 1.015456 6.343336 4.861722 7.304449 4.069770 4.560865 7.071612 8.673325 2.105826 2.671105 3.376187 8.470837 9.191083 4.774987 5.510350 6.665160 9.420908 2.480589 3.707586 9.111098 10.278900 1.742671 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H10N2O2</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="2.515743"
                                 y3="2.66969"
                                 z3="-0.000251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.293944"
                                 y3="2.196017"
                                 z3="-0.0065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.527909"
                                 y3="1.830924"
                                 z3="-0.002301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.870678"
                                 y3="0.028431"
                                 z3="0.00102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.853551"
                                 y3="-0.633335"
                                 z3="0.000223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.630586"
                                 y3="-0.407766"
                                 z3="0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.863138"
                                 y3="0.374104"
                                 z3="-0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.355048"
                                 y3="-0.338494"
                                 z3="1.216445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.356529"
                                 y3="-0.348625"
                                 z3="-1.215623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.312471"
                                 y3="-1.979687"
                                 z3="0.001413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.244737"
                                 y3="0.06099"
                                 z3="0.000456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.482242"
                                 y3="-0.119623"
                                 z3="0.000772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.755181"
                                 y3="-0.194997"
                                 z3="1.224005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.756673"
                                 y3="-0.205072"
                                 z3="-1.222673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.684306"
                                 y3="-2.309485"
                                 z3="0.00206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.657364"
                                 y3="-1.283169"
                                 z3="0.001663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.817011"
                                 y3="-0.38615"
                                 z3="2.170264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.819629"
                                 y3="-0.404139"
                                 z3="-2.169657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.557732"
                                 y3="-2.772888"
                                 z3="0.001993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.964719"
                                 y3="0.883052"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.291531"
                                 y3="-0.136782"
                                 z3="2.179228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.294175"
                                 y3="-0.15466"
                                 z3="-2.177693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.991282"
                                 y3="-3.36098"
                                 z3="0.003002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.724676"
                                 y3="-1.526388"
                                 z3="0.002241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.385555"
                                 y3="0.110765"
                                 z3="-0.870344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.384468"
                                 y3="0.117987"
                                 z3="0.872312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16/h1-8H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,11,8,9,13,14,6,12,5,7,4,3,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;s6;s6;s5;s7;s4;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0198305 0.3347100 0.2774578</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= 6786 NPrTT= 35346 LenC2= 6194 LenP2D= 21032.</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= 180 RedAO= T EigKep= 6.91D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26.</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">-721.836846580246</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.921663479150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084816898904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.765024590375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.156638888775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-720.873766502204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.891258088171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-720.873736883905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029618299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-718.804052631395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.069684252510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.846031130591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.041978499196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.764627216086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081403914504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.953804905499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189177689412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.079446914642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125642009143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.206510631017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127063716375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.217739920704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011229289687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.222763490066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005023569362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223510091043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000746600977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223620565107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110474064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223643436931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022871825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223649788418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006351487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223651520637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001732219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223651790725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223651815575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223651820106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223651820543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223651820661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.223651820662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-722.223651821</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.187359595392e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.689683410859e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.246159952851e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=135773233.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118258 IEndB=      118258 NGot=   939524096 MDV=   806715644</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715644 LenY=   806682803</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=  16290 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523652 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=135662805.</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= 16290 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 8.57D-15 1.23D-09 XBig12= 5.91D+02 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 8.36D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 1.69D+00 1.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 1.87D-03 4.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 4.32D-07 7.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 4.34D-11 8.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 9.93D-15 1.21D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 392 with 81 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 154.54 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">228.756 -12.197 133.471 0.073 0.101 101.391</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">471.753 -13.726 275.115 0.345 0.329 199.423</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">PT1422S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T08:16:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.79156 -18.78915 -14.20216 -14.00711 -9.97309 -9.94942 -9.94705 -9.93253 -9.93192 -9.93005 -9.92648 -9.90853 -9.90235 -9.90233 -9.89775 -9.89773 -1.10051 -0.94367 -0.83924 -0.81392 -0.76317 -0.73368 -0.71068 -0.67145 -0.65916 -0.63124 -0.57439 -0.55515 -0.54845 -0.52776 -0.48895 -0.47386 -0.47271 -0.45868 -0.45292 -0.44558 -0.42553 -0.41630 -0.40179 -0.39106 -0.38565 -0.36990 -0.35681 -0.34409 -0.33908 -0.33397 -0.31268 -0.30053 -0.27210 -0.26009 -0.25403 -0.24602 -0.24556 -0.22574 -0.22003 -0.16869</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.12945 -0.06074 -0.04705 -0.02734 -0.01548 0.05485 0.06119 0.07937 0.09694 0.10298 0.10631 0.11406 0.11854 0.12779 0.13623 0.14732 0.15664 0.16021 0.16382 0.16750 0.18839 0.19382 0.20932 0.21703 0.22741 0.23237 0.25274 0.25747 0.26369 0.28114 0.29221 0.29582 0.30369 0.30963 0.31533 0.32198 0.33516 0.34148 0.34392 0.35059 0.35494 0.36334 0.36582 0.38093 0.38573 0.39546 0.39817 0.40860 0.41376 0.41662 0.42304 0.43037 0.44009 0.45713 0.46111 0.47017 0.49115 0.49421 0.49705 0.52080 0.53335 0.54443 0.58366 0.59172 0.59768 0.60252 0.61096 0.62657 0.63055 0.64695 0.66429 0.66956 0.68796 0.70817 0.70979 0.71342 0.75408 0.77556 0.79589 0.80349 0.83415 0.85809 0.89626 0.90721 0.91639 0.94070 0.95182 0.95748 0.98106 0.98944 1.00879 1.03811 1.04713 1.11563 1.11791 1.14369 1.17731 1.19256 1.20173 1.22441 1.28135 1.34297 1.37195 1.42885 1.46000 1.49557 1.59545 1.76285 22.24864 22.41858 22.52505 22.55466 22.58124 22.59353 22.63813 22.65300 22.69179 22.70275 22.75719 22.79050 31.35532 31.49485 41.46550 41.56670</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.219963 -0.180843 0.018757 -0.697434 0.201214 0.318821 0.182160 -0.344709 -0.344833 -0.330111 -0.367234 0.486757 -0.403554 -0.403655 -0.230452 -0.213447 0.231771 0.231817 0.259240 0.287818 0.215410 0.215398 0.237568 0.240585 0.304457 0.304462</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.219963 -0.180843 0.018757 -0.088515 0.201214 0.318821 0.182160 -0.112938 -0.113015 -0.070871 -0.079416 0.486757 -0.188144 -0.188257 0.007116 0.027138</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">-7.69581473e-01 -1.76427964e+00 2.58609325e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.28756200e+02 -1.21974777e+01 1.33471266e+02 7.30528049e-02 1.01421504e-01 1.01390850e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-52.0156 -42.1452 -5.9528 -0.0007 0.0004 0.0005 8.0725 9.1939 54.9447</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">-52.0031 -42.1326 54.9352 70.7170 139.2747 163.3779 233.4765 272.6333 285.1945 347.8531 367.9354 370.7129 378.6109 398.7127 416.3046 425.3926 498.9229 541.4054 555.6734 568.2482 633.5736 644.7818 670.4970 709.5125 727.3863 748.5889 784.2841 788.7247 812.2320 820.8905 821.8435 890.3131 934.3120 949.3024 976.9882 985.0753 1002.0430 1016.0141 1017.6640 1036.3681 1071.8179 1129.3990 1135.3780 1171.9366 1190.0588 1202.3641 1249.7045 1284.6713 1305.6328 1316.0522 1362.7470 1367.9870 1373.7937 1427.1254 1430.1648 1465.8212 1521.9974 1572.4267 1573.5769 1608.3777 1633.0853 1645.7882 3116.4797 3118.2181 3137.5445 3140.9190 3146.6616 3153.2581 3166.9621 3186.4773 3568.0722 3707.8591</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.9038 14.1839 6.0673 4.3698 5.1684 5.7615 5.5263 8.6903 4.3668 1.2344 1.0630 7.6915 2.7037 2.6998 7.4383 3.7426 4.4064 3.5264 2.9514 6.8152 6.3165 6.9682 5.0257 6.2336 3.7499 3.8834 1.4401 8.1598 1.2593 2.8026 2.6834 1.3788 1.3616 1.3533 1.3715 5.6717 1.3354 2.9141 1.4370 3.3731 2.1807 1.2341 1.7875 1.0836 1.1429 7.8491 1.6873 2.0290 1.3509 3.4902 11.5365 4.3612 4.7469 2.5776 3.6892 2.6063 3.3311 6.4599 6.7945 6.9567 2.3554 1.6942 1.0874 1.0871 1.0864 1.0962 1.0972 1.0915 1.0972 1.0963 1.0449 1.1039</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0062 0.0148 0.0108 0.0129 0.0591 0.0906 0.1775 0.3806 0.2093 0.0880 0.0848 0.6228 0.2283 0.2529 0.7595 0.3990 0.6463 0.6090 0.5369 1.2966 1.4939 1.7069 1.3312 1.8489 1.1690 1.2822 0.5219 2.9907 0.4895 1.1127 1.0679 0.6439 0.7003 0.7185 0.7713 3.2427 0.7900 1.7723 0.8768 2.1346 1.4760 0.9274 1.3576 0.8768 0.9537 6.6856 1.5526 1.9729 1.3568 3.5617 12.6228 4.8087 5.2784 3.0930 4.4458 3.2994 4.5464 9.4106 9.9125 10.6030 3.7010 2.7037 6.2228 6.2279 6.3012 6.3714 6.4011 6.3945 6.4838 6.5587 7.8381 8.9422</array>
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                        z3="2.169981"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.815794"
                        y3="0.379643"
                        z3="-2.169955"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.674501"
                        y3="2.681062"
                        z3="-0.000473"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.90066"
                        y3="-1.135397"
                        z3="0.001239"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.297797"
                        y3="0.236306"
                        z3="2.179033"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.299511"
                        y3="0.250144"
                        z3="-2.177903"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.133649"
                        y3="3.150754"
                        z3="0.000123"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.776274"
                        y3="1.234464"
                        z3="0.00121"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.4013"
                        y3="0.087435"
                        z3="-0.870428"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.400589"
                        y3="0.081828"
                        z3="0.872234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N2O2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16/h1-8H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,11,8,9,13,14,6,12,5,7,4,3,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;s6;s6;s5;s7;s4;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
