<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000205645</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.3739"
                        y3="-0.27442"
                        z3="-0.98768"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.30638"
                        y3="-2.10047"
                        z3="0.15928"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.67736"
                        y3="1.00587"
                        z3="0.18327"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.28046"
                        y3="-0.06305"
                        z3="1.37661"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.62757"
                        y3="-0.35153"
                        z3="-0.17759"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.68533"
                        y3="-0.88343"
                        z3="-1.18862"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.79719"
                        y3="-0.19857"
                        z3="-0.08184"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.62368"
                        y3="-0.9912"
                        z3="0.57223"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.55609"
                        y3="-0.98979"
                        z3="-0.24362"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.75579"
                        y3="-0.65765"
                        z3="0.83659"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.02708"
                        y3="0.97071"
                        z3="-0.82214"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.69512"
                        y3="1.13577"
                        z3="1.14299"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.94071"
                        y3="0.05958"
                        z3="1.01434"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.21571"
                        y3="1.68105"
                        z3="-0.64011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.17009"
                        y3="1.22673"
                        z3="0.27727"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.93147"
                        y3="-0.56284"
                        z3="-2.22069"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.60184"
                        y3="-1.98991"
                        z3="-1.13476"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0467"
                        y3="1.71062"
                        z3="-0.15173"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.89489"
                        y3="-2.03286"
                        z3="0.58042"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.56713"
                        y3="-1.57389"
                        z3="1.40336"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.27654"
                        y3="1.31505"
                        z3="-1.53703"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.96028"
                        y3="2.07067"
                        z3="1.61198"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.68658"
                        y3="-0.2921"
                        z3="1.72654"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.40025"
                        y3="2.5883"
                        z3="-1.21379"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.09696"
                        y3="1.78394"
                        z3="0.41741"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C11H10N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H10N2O2/c14-11(9-4-2-1-3-5-9)15-7-10-6-12-8-13-10/h1-6,8,13H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,10,11,8,6,12,7,5,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;;s4s5;s1s2s7;s7;s7;s3s4;s10;s11;s13s14;s6;s6;s3;s8;s10;s11;s12;s13;s14;s15;/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-10660.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=000205645.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000205645</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 14 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="25">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 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="25">0 0 2 2 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="25">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 10 10 11 11 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 9 9 5 12 18 8 12 6 8 16 17 9 10 11 19 13 20 14 21 22 15 23 15 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4598 1.3893 1.2076 1.4054 1.4049 1.0033 1.3928 1.3544 1.4809 1.4013 1.1084 1.1109 1.4807 1.4047 1.4029 1.0764 1.3964 1.0938 1.3966 1.0922 1.079 1.3993 1.0896 1.3996 1.0892 1.0905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">6 5 5 12 8 3 3 6 1 1 1 5 5 16 9 9 10 4 4 5 1 1 2 7 7 13 7 7 14 3 3 4 10 10 15 11 11 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 3 3 3 4 5 5 5 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">9 12 18 18 12 6 8 8 5 16 17 16 17 17 10 11 11 5 19 19 2 7 7 13 20 20 14 21 21 4 22 22 15 23 23 15 24 24 14 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">117.4027 106.8796 124.7796 128.2071 106.645 123.0074 106.1593 130.8187 109.134 101.947 109.9574 112.9877 111.8675 110.4816 117.9559 121.6723 120.3704 109.8792 121.4446 128.676 120.9197 110.1471 128.9272 119.6318 119.6609 120.7072 119.6435 119.7064 120.6499 110.4307 123.7136 125.855 120.0291 119.8856 120.0852 120.0454 119.9481 120.0064 120.2794 119.8558 119.8647</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">9 9 9 6 6 12 12 18 18 5 5 18 18 12 12 8 8 3 3 3 8 8 8 3 3 6 6 10 10 11 11 9 9 11 11 9 9 10 10 7 7 20 20 7 7 21 21 10 10 23 23 11 11 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">6 6 6 9 9 5 5 5 5 12 12 12 12 8 8 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">5 16 17 2 7 6 8 6 8 4 22 4 22 5 19 3 22 1 16 17 1 16 17 4 19 4 19 1 2 1 2 13 20 13 20 14 21 14 21 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-96.4594 143.8093 26.5937 -3.7193 177.0963 -179.0973 -0.351 4.8148 -176.4389 0.7378 -179.5541 176.6483 -3.6436 0.5832 -179.2688 -0.812 179.4876 -42.4068 70.2491 -164.3133 139.1844 -108.1597 17.2779 -0.1347 179.7036 178.4761 -1.6856 -168.907 11.9925 11.5094 -167.5911 -179.8292 0.0526 -0.24 179.6419 179.7076 -0.1151 0.1339 -179.6888 0.1731 -179.9254 -179.7075 0.194 0.0388 -179.8693 179.8598 -0.0483 -0.0017 179.9228 -179.903 0.0215 -0.1052 179.9703 179.8028 -0.1217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6105 NPrTT= 31720 LenC2= 5521 LenP2D= 18680.</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= 170 RedAO= T EigKep= 9.78D-04 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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 13 out of a maximum of 132</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="69">0.00095 0.00546 0.00899 0.01366 0.01597 0.01729 0.01845 0.01869 0.01959 0.02044 0.02078 0.02091 0.02096 0.02103 0.02108 0.02111 0.02119 0.04758 0.05115 0.06078 0.06480 0.07053 0.11720 0.14094 0.15351 0.15981 0.15987 0.15995 0.16000 0.16000 0.16012 0.16015 0.21490 0.21997 0.22034 0.22265 0.23310 0.23564 0.23981 0.24307 0.25212 0.27266 0.29678 0.31509 0.32597 0.32730 0.33584 0.34391 0.34606 0.34771 0.34870 0.34929 0.35827 0.36150 0.36711 0.39479 0.41434 0.41770 0.42316 0.44196 0.45208 0.45672 0.45829 0.46152 0.47022 0.48613 0.49814 0.53890 0.85928</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.37034978D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00117810 0.00000090</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000061 0.00000046</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">2.85449 2.65756 2.37181 2.65929 2.62396 1.92695 2.65016 2.54988 2.81362 2.64658 2.08395 2.08203 2.81870 2.68256 2.68199 2.05513 2.66391 2.06919 2.66602 2.06614 2.05507 2.67518 2.06964 2.67477 2.07005 2.07082 2.01630 1.88102 2.19032 2.21086 1.83725 2.15459 1.82771 2.30079 1.95145 1.79212 1.89600 1.97506 1.91747 1.92744 2.05677 2.13283 2.09358 1.93655 2.11849 2.22811 2.14185 1.95585 2.18544 2.09461 2.07001 2.11856 2.09111 2.08207 2.11000 1.94221 2.15282 2.18815 2.09448 2.09313 2.09558 2.09729 2.09249 2.09341 2.09530 2.09409 2.09379 -1.58997 2.57052 0.52901 -0.05525 3.09687 -3.13226 -0.00369 0.05423 -3.10038 0.00767 -3.13114 3.10369 -0.03513 0.00577 -3.12746 -0.00818 3.13057 -1.20926 0.80423 2.96740 1.94923 -2.32046 -0.15730 -0.00125 3.13132 3.12577 -0.02485 -3.13600 0.01643 0.00735 -3.12341 -3.14060 0.00212 -0.00072 -3.14119 3.13949 0.00062 -0.00031 -3.13917 0.00105 -3.14019 3.14149 0.00024 0.00100 -3.14039 3.13983 -0.00157 -0.00035 3.14125 3.14089 -0.00069 -0.00068 3.14090 3.14072 -0.00088</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">-0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00010 -0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">0.00004 0.00000 0.00009 0.00009 -0.00002 -0.00007 0.00006 0.00002 -0.00009 -0.00007 0.00002 -0.00003 -0.00029 0.00001 0.00000 -0.00005 -0.00007 -0.00001 -0.00005 -0.00001 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00002 0.00016 0.00000 0.00004 -0.00003 -0.00009 -0.00006 -0.00005 0.00010 0.00005 -0.00009 -0.00001 -0.00007 -0.00001 0.00012 0.00009 -0.00007 -0.00002 0.00009 -0.00010 0.00001 -0.00014 0.00014 0.00001 0.00000 -0.00010 0.00010 0.00001 -0.00003 0.00003 0.00005 0.00008 -0.00013 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00043 0.00054 0.00045 -0.00035 -0.00030 0.00041 0.00026 0.00005 -0.00010 -0.00031 -0.00003 0.00005 0.00033 -0.00006 -0.00001 0.00023 -0.00006 -0.00110 -0.00122 -0.00112 -0.00090 -0.00102 -0.00092 -0.00012 -0.00018 -0.00030 -0.00035 -0.00018 -0.00013 -0.00021 -0.00016 -0.00004 -0.00004 -0.00001 -0.00001 0.00005 -0.00003 0.00002 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00006 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">-0.00017 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00002 0.00004 0.00010 0.00002 -0.00001 0.00003 -0.00006 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00011 -0.00009 -0.00004 0.00013 -0.00004 -0.00015 0.00006 0.00009 0.00003 0.00008 -0.00008 -0.00015 0.00019 -0.00007 0.00004 -0.00002 -0.00003 -0.00001 -0.00005 0.00006 0.00009 -0.00012 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00008 0.00003 -0.00010 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00121 0.00134 0.00141 0.00017 0.00031 0.00000 -0.00017 -0.00013 -0.00030 -0.00003 -0.00007 0.00009 0.00005 -0.00033 0.00008 0.00022 0.00026 -0.00065 -0.00064 -0.00069 -0.00043 -0.00041 -0.00047 0.00031 -0.00013 0.00012 -0.00033 0.00030 0.00044 0.00027 0.00041 -0.00005 -0.00001 -0.00002 0.00002 0.00004 0.00007 0.00000 0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">-0.00013 0.00000 0.00005 0.00012 -0.00002 -0.00005 0.00005 0.00006 0.00001 -0.00005 0.00001 -0.00001 -0.00034 0.00003 0.00003 -0.00004 -0.00007 0.00001 -0.00005 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00027 -0.00009 0.00001 0.00010 -0.00012 -0.00020 0.00001 0.00019 0.00008 -0.00001 -0.00009 -0.00022 0.00018 0.00005 0.00013 -0.00009 -0.00004 0.00008 -0.00015 0.00006 -0.00005 0.00001 0.00004 0.00001 -0.00010 0.00009 0.00003 -0.00006 0.00003 0.00013 0.00010 -0.00023 0.00000 0.00004 -0.00004 -0.00003 0.00005 -0.00002 0.00003 -0.00004 0.00001 0.00165 0.00188 0.00186 -0.00018 0.00000 0.00041 0.00008 -0.00007 -0.00040 -0.00034 -0.00010 0.00014 0.00038 -0.00039 0.00007 0.00044 0.00020 -0.00175 -0.00186 -0.00181 -0.00133 -0.00144 -0.00139 0.00019 -0.00031 -0.00018 -0.00068 0.00012 0.00031 0.00006 0.00024 -0.00009 -0.00006 -0.00003 0.00001 0.00009 0.00004 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">2.85436 2.65756 2.37186 2.65940 2.62394 1.92690 2.65020 2.54994 2.81363 2.64653 2.08396 2.08202 2.81835 2.68259 2.68203 2.05509 2.66384 2.06919 2.66597 2.06614 2.05505 2.67516 2.06962 2.67474 2.07003 2.07081 2.01657 1.88093 2.19033 2.21097 1.83712 2.15439 1.82772 2.30098 1.95152 1.79211 1.89591 1.97484 1.91765 1.92750 2.05690 2.13274 2.09354 1.93664 2.11834 2.22817 2.14180 1.95586 2.18547 2.09462 2.06991 2.11865 2.09114 2.08201 2.11003 1.94233 2.15292 2.18793 2.09448 2.09316 2.09554 2.09726 2.09254 2.09339 2.09533 2.09405 2.09380 -1.58833 2.57240 0.53087 -0.05543 3.09687 -3.13186 -0.00361 0.05416 -3.10077 0.00734 -3.13124 3.10383 -0.03475 0.00538 -3.12738 -0.00773 3.13077 -1.21102 0.80237 2.96558 1.94790 -2.32190 -0.15869 -0.00106 3.13101 3.12559 -0.02553 -3.13588 0.01674 0.00741 -3.12316 -3.14069 0.00207 -0.00075 -3.14118 3.13958 0.00067 -0.00028 -3.13920 0.00108 -3.14016 3.14148 0.00024 0.00099 -3.14041 3.13986 -0.00154 -0.00037 3.14125 3.14086 -0.00070 -0.00067 3.14090 3.14073 -0.00089</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">0.000099 0.000017 0.004666 0.001178</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">-1.239987e-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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 10 10 11 11 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 9 9 5 12 18 8 12 6 8 16 17 9 10 11 19 13 20 14 21 22 15 23 15 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.5105 1.4063 1.2551 1.4072 1.3885 1.0197 1.4024 1.3493 1.4889 1.4005 1.1028 1.1018 1.4916 1.4195 1.4192 1.0875 1.4097 1.095 1.4108 1.0934 1.0875 1.4156 1.0952 1.4154 1.0954 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">6 5 5 12 8 3 3 6 1 1 1 5 5 16 9 9 10 4 4 5 1 1 2 7 7 13 7 7 14 3 3 4 10 10 15 11 11 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 3 3 3 4 5 5 5 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">9 12 18 18 12 6 8 8 5 16 17 16 17 17 10 11 11 5 19 19 2 7 7 13 20 20 14 21 21 4 22 22 15 23 23 15 24 24 14 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">115.5254 107.7747 125.4962 126.6732 105.2666 123.4492 104.7202 131.8254 111.8097 102.6809 108.6328 113.1628 109.8629 110.4344 117.8442 122.2023 119.9535 110.9563 121.3803 127.6613 122.7189 112.0618 125.2162 120.0124 118.603 121.3846 119.8119 119.2938 120.8942 111.2802 123.3476 125.372 120.0046 119.9274 120.0679 120.1656 119.891 119.9434 120.052 119.9826 119.9654</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">9 9 9 6 6 12 12 18 18 5 5 18 18 12 12 8 8 3 3 3 8 8 8 3 3 6 6 10 10 11 11 9 9 11 11 9 9 10 10 7 7 20 20 7 7 21 21 10 10 23 23 11 11 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">6 6 6 9 9 5 5 5 5 12 12 12 12 8 8 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">5 16 17 2 7 6 8 6 8 4 22 4 22 5 19 3 22 1 16 17 1 16 17 4 19 4 19 1 2 1 2 13 20 13 20 14 21 14 21 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-91.0987 147.2799 30.3098 -3.1654 177.4375 -179.4655 -0.2114 3.1074 -177.6386 0.4397 -179.4012 177.8281 -2.0129 0.3304 -179.1901 -0.4684 179.3687 -69.2858 46.0791 170.0192 111.6825 -132.9527 -9.0125 -0.0714 179.4114 179.0933 -1.4239 -179.6796 0.9413 0.4211 -178.958 -179.9431 0.1215 -0.0415 -179.9769 179.8797 0.0358 -0.0175 -179.8614 0.0603 -179.9196 179.9938 0.0139 0.0576 -179.9313 179.8989 -0.09 -0.0203 179.9803 179.9596 -0.0398 -0.0389 179.9605 179.95</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.373901"
                                 y3="-0.274417"
                                 z3="-0.987676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.306377"
                                 y3="-2.100469"
                                 z3="0.159278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.67736"
                                 y3="1.00587"
                                 z3="0.183268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.28046"
                                 y3="-0.063047"
                                 z3="1.376605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.627568"
                                 y3="-0.35153"
                                 z3="-0.177586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.685325"
                                 y3="-0.883425"
                                 z3="-1.18862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.797193"
                                 y3="-0.198567"
                                 z3="-0.081836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.623679"
                                 y3="-0.991197"
                                 z3="0.572234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.556089"
                                 y3="-0.989787"
                                 z3="-0.243616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.755791"
                                 y3="-0.657646"
                                 z3="0.836586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.027082"
                                 y3="0.970711"
                                 z3="-0.822139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.695121"
                                 y3="1.135769"
                                 z3="1.142991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.940709"
                                 y3="0.059583"
                                 z3="1.014339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.215705"
                                 y3="1.681047"
                                 z3="-0.640108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.170094"
                                 y3="1.226732"
                                 z3="0.27727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.931472"
                                 y3="-0.562837"
                                 z3="-2.220692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.601837"
                                 y3="-1.989906"
                                 z3="-1.134764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.046702"
                                 y3="1.710616"
                                 z3="-0.151729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.894894"
                                 y3="-2.032862"
                                 z3="0.580423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.567132"
                                 y3="-1.573894"
                                 z3="1.403355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.276543"
                                 y3="1.315051"
                                 z3="-1.53703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.960281"
                                 y3="2.070673"
                                 z3="1.61198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.686582"
                                 y3="-0.292104"
                                 z3="1.726544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.400247"
                                 y3="2.588299"
                                 z3="-1.213788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.096956"
                                 y3="1.783937"
                                 z3="0.41741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H10N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10N2O2/c14-11(9-4-2-1-3-5-9)15-7-10-6-12-8-13-10/h1-6,8,13H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,10,11,8,6,12,7,5,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;;s4s5;s1s2s7;s7;s7;s3s4;s10;s11;s13s14;s6;s6;s3;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.261139 0.000000 2.883777 4.307273 0.000000 4.571182 5.164499 2.266399 0.000000 2.396082 3.432244 1.405429 2.287091 0.000000 1.459829 2.695348 2.536857 3.740070 1.480852 0.000000 2.353710 2.428559 4.641398 6.251662 4.428439 3.717786 0.000000 3.675343 4.104431 2.243901 1.392780 1.401300 2.620961 5.517420 0.000000 1.389338 1.207599 3.823620 5.184223 3.247677 2.434806 1.480723 4.258647 0.000000 3.642769 2.922347 5.719549 7.081949 5.486602 4.886302 1.404693 6.393651 2.473023 0.000000 2.709698 3.654607 4.810806 6.759306 4.881551 4.165825 1.402893 6.142024 2.518345 2.435966 0.000000 4.190330 5.239553 1.404913 1.354384 2.257355 3.681417 5.783266 2.203373 4.951106 6.702573 6.052486 0.000000 4.768174 4.313389 6.736837 8.230060 6.688196 6.115108 2.421343 7.649808 3.760223 1.396440 2.804420 7.712368 0.000000 4.102428 4.837672 5.988491 7.956223 6.203961 5.558550 2.420081 7.442300 3.790002 2.803860 1.396616 7.157953 2.427338 0.000000 4.949892 5.100245 6.851660 8.618813 6.993283 6.394336 2.791253 8.108583 4.271453 2.421563 2.422137 7.913239 1.399330 1.399587 0.000000 2.007372 3.610615 2.965841 4.325284 2.168751 1.108394 4.313970 3.293553 3.206100 5.596997 4.469661 4.160539 6.733152 5.833240 6.831653 0.000000 2.114796 2.308257 3.445088 4.146659 2.156986 1.110932 3.983837 2.828269 2.539887 4.964883 4.693830 4.397710 6.287994 6.076948 6.756907 1.823301 0.000000 2.727165 4.489774 1.003304 3.235948 2.142550 2.816875 4.292481 3.211039 3.751685 5.445124 4.194356 2.173484 6.319392 5.285103 6.250339 3.076114 3.854624 0.000000 4.236562 4.222868 3.297577 2.159337 2.237760 3.054982 6.016899 1.076425 4.645244 6.796208 6.786636 3.224378 8.121778 8.114397 8.704073 3.723204 2.863882 4.238571 0.000000 4.006912 2.633633 5.970636 7.012338 5.565829 5.027770 2.165669 6.273471 2.664205 1.093769 3.423374 6.828314 2.169400 3.897567 3.417757 5.864588 4.898512 5.873139 6.530364 0.000000 2.356303 3.935030 4.323004 6.424072 4.457316 3.705044 2.163263 5.812052 2.739389 3.422537 1.092222 5.650849 3.896596 2.167665 3.416449 3.779579 4.401094 3.622083 6.514283 4.319431 0.000000 5.011964 6.141102 2.195657 2.170409 3.293287 4.663205 6.416149 3.251065 5.762573 7.290445 6.556170 1.079030 8.174797 7.531167 8.282312 5.073541 5.440144 2.627184 4.231712 7.478871 6.157236 0.000000 5.742455 4.991263 7.635056 8.976790 7.558177 7.032001 3.409920 8.419121 4.629175 2.157220 3.894025 8.522459 1.089608 3.414359 2.161948 7.710552 7.114340 7.271582 8.830943 2.497900 4.986204 8.964601 0.000000 4.742411 5.782896 6.433751 8.528366 6.786079 6.157641 3.408478 8.083205 4.672598 3.893009 2.157675 7.616331 3.413364 1.089161 2.160968 6.274611 6.781375 5.618501 8.820057 4.986719 2.497151 7.901283 4.312416 0.000000 6.011769 6.172916 7.816662 9.605589 8.036324 7.462807 3.881753 9.152858 5.361900 3.408532 3.409097 8.845745 2.160238 2.160564 1.090500 7.865477 7.843785 7.166669 9.769744 4.318232 4.316856 9.140173 2.488410 2.487293 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4307741 0.2885673 0.2732692</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-9.97204 -9.95584 -9.94496 -9.93299 -9.92355 -9.92280 -9.92184 -9.92078 -9.91999 -9.91608 -1.03643 -0.95618 -0.93306 -0.80511 -0.80244 -0.73084 -0.70402 -0.69665 -0.64847 -0.58877 -0.56967 -0.56362 -0.54114 -0.52781 -0.50015 -0.48445 -0.45085 -0.43891 -0.42304 -0.41577 -0.40847 -0.40173 -0.39273 -0.39186 -0.38473 -0.37344 -0.36967 -0.34118 -0.33033 -0.32186 -0.30853 -0.27324 -0.25191 -0.24860 -0.24635 -0.24201 -0.20956 -0.20676</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.08867 -0.05190 -0.02998 0.00170 0.01298 0.04774 0.07728 0.08792 0.09346 0.10227 0.12089 0.12705 0.12932 0.13744 0.14189 0.14903 0.15293 0.15722 0.16203 0.17933 0.18710 0.20098 0.20498 0.22070 0.23278 0.24112 0.25839 0.26093 0.26355 0.27961 0.28442 0.28914 0.30197 0.30767 0.31704 0.32083 0.32700 0.34082 0.34952 0.35777 0.36768 0.37146 0.37574 0.37949 0.38229 0.39219 0.40073 0.40599 0.41777 0.42439 0.44712 0.45240 0.46266 0.47145 0.47291 0.47945 0.49534 0.51377 0.53312 0.56514 0.56988 0.58555 0.59797 0.60267 0.61464 0.63304 0.65187 0.65932 0.70342 0.70920 0.74350 0.76924 0.77880 0.79337 0.82422 0.83755 0.84664 0.87775 0.89547 0.91902 0.92468 0.93687 0.94375 0.95046 0.95833 1.03529 1.03950 1.08459 1.10570 1.11244 1.12814 1.15866 1.19401 1.23408 1.25915 1.26838 1.32110 1.36149 1.44944 1.48789 1.67658 1.75930 22.25688 22.40121 22.46077 22.47698 22.54229 22.57456 22.57672 22.64816 22.66561 22.67247 22.77540 31.44493 31.50721 41.50758 41.55754</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="170">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            dictRef="x:label"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.0639 -80.7077 -87.5337</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-165.1563 28.1641 -34.8141 15.5930 27.0156 -28.6847 -19.0312 2.2625 -11.2032 19.3439</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4704.8522 -672.3853 -456.3395 116.4988 -392.7425 147.6405 1.2379 -153.5382 2.7769 -704.3370 -863.2777 -170.8490 13.7557 -0.8182 78.4593</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>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.007314"
                                 z3="-0.131119">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.786618"
                                 z3="-1.208789">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                                 x3="-3.352599"
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                                 z3="-0.491882">
                              <property dictRef="g:atomicType">
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                                 y3="1.54727"
                                 z3="-1.297857">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a22"
                                 x3="4.570494"
                                 y3="2.006544"
                                 z3="1.220502">
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                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-4.854598"
                                 y3="-0.622553"
                                 z3="1.54552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.554183"
                                 y3="2.68015"
                                 z3="-0.967725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.313309"
                                 y3="1.592899"
                                 z3="0.453957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H10N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10N2O2/c14-11(9-4-2-1-3-5-9)15-7-10-6-12-8-13-10/h1-6,8,13H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,10,11,8,6,12,7,5,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;;s4s5;s1s2s7;s7;s7;s3s4;s10;s11;s13s14;s6;s6;s3;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.336913 0.000000 3.188338 4.583647 0.000000 4.617628 4.982684 2.260250 0.000000 2.483884 3.420035 1.407233 2.309349 0.000000 1.510531 2.753621 2.550865 3.772638 1.488903 0.000000 2.403824 2.441166 5.156877 6.216816 4.525586 3.792760 0.000000 3.611370 3.757159 2.223357 1.402402 1.400511 2.638064 5.287599 0.000000 1.406322 1.255108 4.174112 5.095176 3.273515 2.467835 1.491590 4.002108 0.000000 3.707254 2.887611 6.337741 7.074354 5.613946 4.957582 1.419548 6.139631 2.493569 0.000000 2.778049 3.713101 5.308752 6.753156 5.004985 4.287624 1.419249 5.983599 2.548603 2.457894 0.000000 4.378634 5.345758 1.388538 1.349338 2.258618 3.689018 6.109789 2.187230 5.135455 7.142521 6.362556 0.000000 4.854107 4.296442 7.429608 8.261050 6.854867 6.216952 2.450344 7.424908 3.795955 1.409683 2.833294 8.228541 0.000000 4.188835 4.888048 6.576341 7.989095 6.367256 5.698300 2.448570 7.297276 3.831658 2.829414 1.410798 7.563718 2.452422 0.000000 5.047313 5.123247 7.534049 8.669583 7.178014 6.528086 2.827647 7.932960 4.318493 2.446865 2.449623 8.416134 1.415646 1.415426 0.000000 2.056493 3.696552 2.834798 4.405528 2.173623 1.102777 4.421919 3.423365 3.260134 5.684580 4.656137 4.099684 6.861356 6.038737 7.012452 0.000000 2.135191 2.356009 3.436975 4.137765 2.132004 1.101762 4.009390 2.801977 2.550798 4.961285 4.779268 4.375565 6.308305 6.166487 6.820584 1.810633 0.000000 3.211283 5.024469 1.019698 3.239049 2.164833 2.850486 5.174816 3.212175 4.380277 6.461389 5.055571 2.158496 7.441754 6.263378 7.357993 2.840008 3.887771 0.000000 4.040449 3.553764 3.287224 2.176648 2.237265 3.068061 5.482055 1.087530 4.132325 6.144788 6.387844 3.220930 7.487560 7.688384 8.171032 3.938272 2.823994 4.250784 0.000000 4.045341 2.544207 6.553012 6.976426 5.658269 5.053892 2.168484 5.971632 2.664526 1.094966 3.440297 7.250192 2.189489 3.924121 3.448634 5.889741 4.842527 6.833135 5.787405 0.000000 2.412307 4.019866 4.685169 6.403958 4.555349 3.838993 2.174440 5.699300 2.766363 3.443703 1.093355 5.844012 3.926562 2.183984 3.446006 4.007364 4.521812 4.274475 6.247122 4.333070 0.000000 5.254035 6.346801 2.184233 2.168473 3.300367 4.673853 6.894634 3.244955 6.050814 7.933925 7.000775 1.087498 8.926658 8.111293 9.007460 4.976212 5.427171 2.597127 4.239172 8.109969 6.431551 0.000000 5.830832 4.957990 8.363779 9.017262 7.732056 7.127463 3.442899 8.180276 4.666945 2.174209 3.928499 9.085374 1.095206 3.444971 2.181086 7.823835 7.118149 8.438890 8.141413 2.526361 5.021766 9.790309 0.000000 4.831699 5.850959 6.984928 8.573932 6.955528 6.313741 3.441676 7.976103 4.719801 3.924834 2.175002 7.997571 3.444362 1.095425 2.179731 6.512643 6.895857 6.527014 8.468855 5.019540 2.518119 8.441117 4.349176 0.000000 6.116059 6.197712 8.529244 9.675157 8.237176 7.606174 3.923479 8.987963 5.414255 3.439192 3.441356 9.386654 2.180687 2.180305 1.095833 8.059150 7.913164 8.308845 9.235441 4.356943 4.352059 9.922109 2.512002 2.509546 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4431484 0.2739747 0.2605766</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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6105 NPrTT= 31720 LenC2= 5482 LenP2D= 18500.</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= 170 RedAO= T EigKep= 1.05D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25.</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">-684.015155417343</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.958995271316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056160146027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.153280029781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194284758464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.195403319302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042123289521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.235448937618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040045618316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.238671658351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003222720733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.239025239116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000353580765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.239076035473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050796357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.239083551132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007515658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.238933061401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000150489731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.238933402677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.238933378601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.238933613647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.238933625962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.238933627752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.238933627839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.238933627860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.238933627864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-684.238933628</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.815661335730e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.400802664488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.132680004662e+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=108247740.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107340 IEndB=      107340 NGot=   402653184 MDV=   296905465</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905465 LenY=   296876124</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=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.38508544e+00 1.36916264e+00 -9.44212176e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 7 7 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">-0.006816818 0.019367978 -0.009506331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004814209 -0.063937436 0.028947887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018441846 -0.016664538 0.010487559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005086196 0.011290077 0.007547210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006587919 -0.004977709 0.004939796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005175330 -0.005011540 -0.013061072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004515729 -0.008209203 0.002749683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007456997 0.014214487 -0.003935067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009534694 0.048728394 -0.020113056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007719 -0.008763058 0.005314037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006625567 0.006414938 -0.007641113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004827805 -0.014344806 -0.009325651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006366929 -0.004643002 0.007329736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000911432 0.007847957 -0.005487381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010351573 0.006313586 0.001626809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003021435 -0.003639495 0.001355484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003424971 0.005131529 0.000273152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009166081 0.010952345 -0.004389509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001442290 -0.007666238 -0.000205559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001345788 -0.000902744 -0.000211674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000497436 -0.000453762 -0.000160519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000997644 0.004763444 0.002752358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002652127 -0.001053867 0.002524466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000796979 0.003402815 -0.002285869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003102645 0.001839848 0.000474626</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063937436</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012275331</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">-684.247568452649</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247647122912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078670263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247646539467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000583444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247621943658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024595809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247620818059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001125600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247622322620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001504562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247622288865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247622344021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247622344559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247622344847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247622344850</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">-684.247622345</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.810126367082e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.375470045604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.120484865565e+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=108247740.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107340 IEndB=      107340 NGot=   402653184 MDV=   296905465</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905465 LenY=   296876124</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=  14535 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="170">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="170">-18.810169 -18.763337 -14.063580 -13.990643 -10.032943 -9.974125 -9.959863 -9.948392 -9.933649 -9.924446 -9.922768 -9.921286 -9.920814 -9.920481 -9.920376 -1.007919 -0.941837 -0.930730 -0.806078 -0.792834 -0.725143 -0.700407 -0.689429 -0.646266 -0.584850 -0.568508 -0.559294 -0.542679 -0.524500 -0.494336 -0.480290 -0.445892 -0.431698 -0.419579 -0.411985 -0.404070 -0.396762 -0.387450 -0.386518 -0.377701 -0.372400 -0.370058 -0.331937 -0.326570 -0.319422 -0.306602 -0.267326 -0.254240 -0.242180 -0.240587 -0.235839 -0.215499 -0.212814 -0.091191 -0.050765 -0.037120 -0.001865 0.005364 0.043302 0.070734 0.086428 0.097927 0.099301 0.118670 0.121115 0.129078 0.131869 0.139308 0.148916 0.152721 0.153719 0.158692 0.172879 0.189495 0.199390 0.203137 0.220768 0.234136 0.242539 0.251830 0.260036 0.264756 0.273442 0.280110 0.285466 0.296897 0.305291 0.320258 0.321773 0.332575 0.339950 0.341672 0.357198 0.364603 0.369908 0.374901 0.378424 0.386310 0.386968 0.399750 0.410370 0.416116 0.421760 0.431541 0.453635 0.459352 0.467553 0.469625 0.482097 0.489247 0.501563 0.525934 0.545240 0.567125 0.580302 0.597109 0.602618 0.613718 0.617939 0.652065 0.672792 0.697628 0.709164 0.738813 0.751993 0.777308 0.793801 0.818444 0.826521 0.840126 0.864867 0.891778 0.901431 0.925380 0.936060 0.942894 0.952259 0.972115 1.034642 1.047265 1.069133 1.105729 1.114495 1.120771 1.161222 1.208210 1.209372 1.259362 1.265292 1.314758 1.367967 1.451292 1.474619 1.684445 1.761231 22.256493 22.396628 22.457745 22.472926 22.541243 22.573020 22.578043 22.647031 22.654725 22.666942 22.759440 31.437385 31.503568 41.511136 41.554442</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="170">29.115800 29.116997 22.044871 22.048062 15.956344 15.958304 15.955955 15.956005 15.953875 15.956255 15.954635 15.955831 15.954791 15.954893 15.955800 2.474875 1.894605 2.722163 2.083601 1.513905 1.667530 1.694034 1.624634 1.747073 1.675336 1.661443 1.490905 1.507578 1.673000 1.276876 1.414166 1.379475 1.463055 1.554111 1.480706 1.569740 1.676706 1.191811 1.591445 1.417508 1.415613 1.435496 1.158161 1.475619 1.660021 1.876242 2.294653 1.681991 1.285024 1.204502 2.380493 1.937113 1.416694 1.791692 1.392521 1.871711 1.911456 1.908953 1.337405 1.975371 1.355597 1.415434 1.716874 1.471565 1.145523 1.257646 1.608275 1.272660 1.385538 1.343617 1.338959 1.401066 2.179129 1.149794 1.304267 1.356638 1.453580 1.494537 1.252541 1.516743 1.391741 1.302103 1.540105 1.453521 1.801237 1.720480 1.655538 1.883138 1.378184 1.466219 1.834055 1.514102 1.616002 1.805210 1.580820 1.487680 1.645260 2.130926 1.890646 1.949646 1.819052 1.949348 2.295050 1.818898 2.900345 2.323764 2.247974 1.989983 2.658219 1.727140 1.942152 2.612536 2.045591 2.426588 2.107201 2.184157 2.520061 2.561688 2.841556 1.950340 2.229200 2.948544 2.546665 2.563917 2.567545 2.405660 2.763143 2.781401 2.654012 2.562671 2.772480 2.751411 2.842158 2.843310 2.808069 2.943827 2.941770 2.880607 3.071912 2.952404 2.713431 2.838459 2.674245 2.704733 2.648511 2.906279 2.961311 2.785331 2.794664 2.885570 3.665274 3.704065 2.938064 5.049569 5.334837 57.411039 57.406292 57.399054 57.408372 57.405836 57.396194 57.399373 57.389117 57.390770 57.396576 57.380766 80.073050 80.072059 105.848532 105.839873</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.810126367082D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2190.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-15T18:37:34.000+01:00</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N 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="25">-0.294851 -0.211027 -0.400645 -0.075772 0.407823 -0.427194 0.231419 -0.437895 0.197182 -0.354184 -0.343784 -0.219873 -0.219564 -0.221137 -0.223479 0.236745 0.255734 0.315776 0.270982 0.269514 0.269443 0.261474 0.239423 0.236407 0.237483</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="48">-9.97413 -9.95986 -9.94839 -9.93365 -9.92445 -9.92277 -9.92129 -9.92081 -9.92048 -9.92038 -1.00792 -0.94184 -0.93073 -0.80608 -0.79283 -0.72514 -0.70041 -0.68943 -0.64627 -0.58485 -0.56851 -0.55929 -0.54268 -0.52450 -0.49434 -0.48029 -0.44589 -0.43170 -0.41958 -0.41198 -0.40407 -0.39676 -0.38745 -0.38652 -0.37770 -0.37240 -0.37006 -0.33194 -0.32657 -0.31942 -0.30660 -0.26733 -0.25424 -0.24218 -0.24059 -0.23584 -0.21550 -0.21281</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.09119 -0.05077 -0.03712 -0.00186 0.00536 0.04330 0.07073 0.08643 0.09793 0.09930 0.11867 0.12111 0.12908 0.13187 0.13931 0.14892 0.15272 0.15372 0.15869 0.17288 0.18949 0.19939 0.20314 0.22077 0.23414 0.24254 0.25183 0.26004 0.26476 0.27344 0.28011 0.28547 0.29690 0.30529 0.32026 0.32177 0.33257 0.33995 0.34167 0.35720 0.36460 0.36991 0.37490 0.37842 0.38631 0.38697 0.39975 0.41037 0.41612 0.42176 0.43154 0.45363 0.45935 0.46755 0.46963 0.48210 0.48925 0.50156 0.52593 0.54524 0.56713 0.58030 0.59711 0.60262 0.61372 0.61794 0.65206 0.67279 0.69763 0.70916 0.73881 0.75199 0.77731 0.79380 0.81844 0.82652 0.84013 0.86487 0.89178 0.90143 0.92538 0.93606 0.94289 0.95226 0.97212 1.03464 1.04727 1.06913 1.10573 1.11449 1.12077 1.16122 1.20821 1.20937 1.25936 1.26529 1.31476 1.36797 1.45129 1.47462 1.68445 1.76123 22.25649 22.39663 22.45774 22.47293 22.54124 22.57302 22.57804 22.64703 22.65472 22.66694 22.75944 31.43738 31.50357 41.51114 41.55444</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="170">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="170">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="170">-18.81017 -18.76334 -14.06358 -13.99064 -10.03294 -9.97413 -9.95986 -9.94839 -9.93365 -9.92445 -9.92277 -9.92129 -9.92081 -9.92048 -9.92038 -1.00792 -0.94184 -0.93073 -0.80608 -0.79283 -0.72514 -0.70041 -0.68943 -0.64627 -0.58485 -0.56851 -0.55929 -0.54268 -0.52450 -0.49434 -0.48029 -0.44589 -0.43170 -0.41958 -0.41198 -0.40407 -0.39676 -0.38745 -0.38652 -0.37770 -0.37240 -0.37006 -0.33194 -0.32657 -0.31942 -0.30660 -0.26733 -0.25424 -0.24218 -0.24059 -0.23584 -0.21550 -0.21281 -0.09119 -0.05077 -0.03712 -0.00186 0.00536 0.04330 0.07073 0.08643 0.09793 0.09930 0.11867 0.12111 0.12908 0.13187 0.13931 0.14892 0.15272 0.15372 0.15869 0.17288 0.18949 0.19939 0.20314 0.22077 0.23414 0.24254 0.25183 0.26004 0.26476 0.27344 0.28011 0.28547 0.29690 0.30529 0.32026 0.32177 0.33257 0.33995 0.34167 0.35720 0.36460 0.36991 0.37490 0.37842 0.38631 0.38697 0.39975 0.41037 0.41612 0.42176 0.43154 0.45363 0.45935 0.46755 0.46963 0.48210 0.48925 0.50156 0.52593 0.54524 0.56713 0.58030 0.59711 0.60262 0.61372 0.61794 0.65206 0.67279 0.69763 0.70916 0.73881 0.75199 0.77731 0.79380 0.81844 0.82652 0.84013 0.86487 0.89178 0.90143 0.92538 0.93606 0.94289 0.95226 0.97212 1.03464 1.04727 1.06913 1.10573 1.11449 1.12077 1.16122 1.20821 1.20937 1.25936 1.26529 1.31476 1.36797 1.45129 1.47462 1.68445 1.76123 22.25649 22.39663 22.45774 22.47293 22.54124 22.57302 22.57804 22.64703 22.65472 22.66694 22.75944 31.43738 31.50357 41.51114 41.55444</array>
                        <matrix cols="170"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="170">0.58055 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09245 -0.02126 0.08434 -0.00606 0.00564 0.01285 0.01899 0.00475 0.00859 0.02493 -0.00124 0.01127 0.00531 -0.02094 -0.00507 -0.02512 -0.00356 0.01381 0.00040 0.00332 0.01917 0.01442 0.00226 0.00098 0.00386 -0.00210 0.00152 -0.00551 0.00875 -0.02533 -0.02759 0.00107 0.00291 -0.00051 0.00051 0.00642 -0.00025 -0.00532 -0.00082 0.00056 -0.02416 -0.00407 -0.02088 0.01452 0.04301 -0.01455 0.01570 -0.01050 -0.01146 0.00276 0.00430 0.01181 -0.00303 0.00600 -0.00186 -0.00427 0.00945 -0.01983 0.00382 -0.00676 0.00041 -0.02519 0.00094 -0.01246 -0.00010 0.00232 -0.00287 0.00127 -0.00312 -0.00437 -0.00115 0.00325 0.00072 -0.00089 -0.00197 -0.00938 0.00306 0.00205 -0.00566 -0.00236 0.00539 -0.00245 0.00006 -0.00282 -0.00263 0.00124 0.00426 0.00544 0.00697 -0.00050 0.00437 -0.00290 0.00637 -0.00313 0.01133 -0.00819 0.00298 -0.00446 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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="170">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="170">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="170">1.13243 0.85924 0.95115 0.90557 1.00253 1.20109 1.20025 0.22308 0.41478 0.39974 1.13253 0.85915 0.97480 0.86098 1.26110 1.04209 1.07263 0.42787 0.25139 0.37178 1.15921 0.83109 0.83841 0.71937 1.06207 1.00146 1.04550 0.30728 0.17240 0.25828 1.15988 0.83030 0.89671 0.75174 0.95003 0.90524 1.03573 0.26437 -0.01771 0.29823 1.17434 0.81420 0.75913 0.27786 0.88365 0.78970 0.91179 0.08021 -0.10916 0.00604 1.17437 0.81413 0.74130 0.68046 0.70991 0.95445 0.93994 0.04908 0.20709 0.17143 1.17435 0.81393 0.75487 0.46262 0.87532 0.89097 0.84457 -0.03297 -0.09709 0.08568 1.17437 0.81419 0.75997 0.54208 0.82096 0.93870 0.84159 0.16972 0.20356 0.15524 1.17463 0.81384 0.80642 0.23461 0.86533 0.83138 0.74874 0.06783 0.10719 0.13704 1.17441 0.81402 0.75633 0.55900 0.89196 0.90947 0.80043 0.05716 0.19241 0.18348 1.17441 0.81401 0.75535 0.56125 0.91707 0.87576 0.81025 0.11694 0.10235 0.21041 1.17439 0.81433 0.77818 0.41087 0.83521 0.93739 0.80397 0.16959 0.14588 0.14833 1.17441 0.81416 0.75630 0.52156 0.90778 0.88041 0.81789 0.09546 0.04524 0.20432 1.17441 0.81415 0.75589 0.51880 0.89171 0.89998 0.81421 -0.00504 0.17548 0.17685 1.17445 0.81416 0.76007 0.52550 0.91410 0.87993 0.79798 0.14517 0.06360 0.14630 0.51241 0.25432 0.50507 0.23441 0.49021 0.19593 0.51336 0.21477 0.51023 0.21849 0.51273 0.22258 0.51133 0.23048 0.51508 0.24998 0.51538 0.25354 0.51526 0.25126</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N 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="25">-0.289860 -0.254325 -0.395062 -0.074513 0.412239 -0.442174 0.227758 -0.420382 0.213005 -0.338677 -0.337805 -0.218127 -0.217540 -0.216452 -0.221266 0.233269 0.260513 0.313864 0.271865 0.271282 0.264690 0.258190 0.234947 0.231079 0.233483</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">-8.31537358e-01 1.43686373e+00 -1.31550243e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1136 3.6521 -3.3437</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3838</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.9634 -80.0065 -90.0009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7624 -15.2177 -1.5169</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6935 4.6504 -5.3440 4.7624 -15.2177 -1.5169</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-126.0097 25.5816 -44.8799 16.6675 48.1174 -36.1586 -16.8471 -0.4814 -14.7130 12.6362</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4669.3935 -640.3806 -477.2973 209.0930 -393.3608 124.3324 12.5117 -168.5896 27.1957 -726.1000 -935.2290 -168.1294 4.1353 -9.6862 61.0548</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">-684.2476223</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.717E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.875E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5156154,3.4574857,-3.9731011,3.540718,-11.3139702,-1.1277448</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H10N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8315374 1.4368637 -1.3155024</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="0.35203445"
                        y3="-0.16269062"
                        z3="-1.03868136">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007947 -0.000071241 0.000001413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015318 0.000005462 -0.000008610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018386 0.000073547 -0.000032665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003637 -0.000006141 0.000085252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000027649 -0.000045202 0.000052758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000051 0.000027764 -0.000015115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000074832 -0.000063894 -0.000009736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000030149 0.000010717 -0.000069714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000053515 0.000075730 0.000039709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000043086 0.000021821 0.000006080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020906 0.000007292 0.000001283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009600 -0.000017975 -0.000058857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017819 -0.000003145 0.000000121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010042 0.000001673 -0.000002781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009822 -0.000001717 -0.000004854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014634 0.000012805 0.000002208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012562 0.000000189 -0.000010663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005664 -0.000024050 0.000000872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004403 0.000019718 0.000016137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007862 0.000000581 0.000002634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003208 -0.000004174 -0.000003757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006643 -0.000018810 0.000005335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001390 0.000008711 -0.000000869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001316 -0.000007295 0.000002983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003740 -0.000002365 0.000000836</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.26347008"
                        y3="-1.99573004"
                        z3="0.27367605"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.17567046"
                        y3="1.00731434"
                        z3="-0.13111923"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.1466588"
                        y3="-0.08750134"
                        z3="1.59146263"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.67679024"
                        y3="-0.30775467"
                        z3="-0.1760406"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.71712841"
                        y3="-0.78661814"
                        z3="-1.20878945"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.84521964"
                        y3="-0.16721161"
                        z3="-0.06378371"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.29319338"
                        y3="-0.95914452"
                        z3="0.89967805"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.54576436"
                        y3="-0.88070702"
                        z3="-0.22864905"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.84176714"
                        y3="-0.78160074"
                        z3="0.73904645"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.10407228"
                        y3="1.08485502"
                        z3="-0.67989382"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.04710289"
                        y3="1.09351373"
                        z3="0.9464772"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.08722286"
                        y3="-0.14791892"
                        z3="0.92476724"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.3525994"
                        y3="1.71428596"
                        z3="-0.491882"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.3448963"
                        y3="1.10077302"
                        z3="0.30960397"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.99526513"
                        y3="-0.48507838"
                        z3="-2.23242507"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.6140866"
                        y3="-1.88169286"
                        z3="-1.1449688"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.90493666"
                        y3="1.76499972"
                        z3="-0.75753814"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.16385287"
                        y3="-1.99244209"
                        z3="1.21318768"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.61835369"
                        y3="-1.74736127"
                        z3="1.20417362"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.32965708"
                        y3="1.54726993"
                        z3="-1.29785707"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.57049367"
                        y3="2.00654422"
                        z3="1.22050199"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.85459835"
                        y3="-0.62255273"
                        z3="1.54552047"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.55418323"
                        y3="2.68015001"
                        z3="-0.96772523"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.31330916"
                        y3="1.592899"
                        z3="0.45395719"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H10N2O2/c14-11(9-4-2-1-3-5-9)15-7-10-6-12-8-13-10/h1-6,8,13H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,10,11,8,6,12,7,5,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;;s4s5;s1s2s7;s7;s7;s3s4;s10;s11;s13s14;s6;s6;s3;s8;s10;s11;s12;s13;s14;s15;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000205645</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Nov-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H10N2O2)]</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="0.35203"
                        y3="-0.16269"
                        z3="-1.03868"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.26347"
                        y3="-1.99573"
                        z3="0.27368"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.17567"
                        y3="1.00731"
                        z3="-0.13112"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.14666"
                        y3="-0.0875"
                        z3="1.59146"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.67679"
                        y3="-0.30776"
                        z3="-0.17604"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.71713"
                        y3="-0.78662"
                        z3="-1.20879"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.84522"
                        y3="-0.16721"
                        z3="-0.06378"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.29319"
                        y3="-0.95915"
                        z3="0.89968"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.54576"
                        y3="-0.88071"
                        z3="-0.22865"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.84177"
                        y3="-0.7816"
                        z3="0.73905"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.10407"
                        y3="1.08486"
                        z3="-0.67989"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.0471"
                        y3="1.09351"
                        z3="0.94648"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.08722"
                        y3="-0.14792"
                        z3="0.92477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.3526"
                        y3="1.71429"
                        z3="-0.49188"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.3449"
                        y3="1.10077"
                        z3="0.3096"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.99527"
                        y3="-0.48508"
                        z3="-2.23243"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.61409"
                        y3="-1.88169"
                        z3="-1.14497"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.90494"
                        y3="1.7650"
                        z3="-0.75754"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.16385"
                        y3="-1.99244"
                        z3="1.21319"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.61835"
                        y3="-1.74736"
                        z3="1.20417"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.32966"
                        y3="1.54727"
                        z3="-1.29786"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.57049"
                        y3="2.00654"
                        z3="1.2205"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.8546"
                        y3="-0.62255"
                        z3="1.54552"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.55418"
                        y3="2.68015"
                        z3="-0.96773"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.31331"
                        y3="1.5929"
                        z3="0.45396"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C11H10N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H10N2O2/c14-11(9-4-2-1-3-5-9)15-7-10-6-12-8-13-10/h1-6,8,13H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,10,11,8,6,12,7,5,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;;s4s5;s1s2s7;s7;s7;s3s4;s10;s11;s13s14;s6;s6;s3;s8;s10;s11;s12;s13;s14;s15;/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-11367.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=000205645-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=3GB</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">000205645</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 14 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="25">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 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="25">0 0 2 2 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="25">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">0.000159 0.000047 0.033566 0.011670</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.326952e-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">889.7249429851</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="0.352034"
                                 y3="-0.162691"
                                 z3="-1.038681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.26347"
                                 y3="-1.99573"
                                 z3="0.273676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.17567"
                                 y3="1.007314"
                                 z3="-0.131119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.146659"
                                 y3="-0.087501"
                                 z3="1.591463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.67679"
                                 y3="-0.307755"
                                 z3="-0.176041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.717128"
                                 y3="-0.786618"
                                 z3="-1.208789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.84522"
                                 y3="-0.167212"
                                 z3="-0.063784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.293193"
                                 y3="-0.959145"
                                 z3="0.899678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.545764"
                                 y3="-0.880707"
                                 z3="-0.228649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.841767"
                                 y3="-0.781601"
                                 z3="0.739046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.104072"
                                 y3="1.084855"
                                 z3="-0.679894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.047103"
                                 y3="1.093514"
                                 z3="0.946477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.087223"
                                 y3="-0.147919"
                                 z3="0.924767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.352599"
                                 y3="1.714286"
                                 z3="-0.491882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.344896"
                                 y3="1.100773"
                                 z3="0.309604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.995265"
                                 y3="-0.485078"
                                 z3="-2.232425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.614087"
                                 y3="-1.881693"
                                 z3="-1.144969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.904937"
                                 y3="1.7650"
                                 z3="-0.757538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.163853"
                                 y3="-1.992442"
                                 z3="1.213188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.618354"
                                 y3="-1.747361"
                                 z3="1.204174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.329657"
                                 y3="1.54727"
                                 z3="-1.297857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.570494"
                                 y3="2.006544"
                                 z3="1.220502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.854598"
                                 y3="-0.622553"
                                 z3="1.54552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.554183"
                                 y3="2.68015"
                                 z3="-0.967725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.313309"
                                 y3="1.592899"
                                 z3="0.453957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H10N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10N2O2/c14-11(9-4-2-1-3-5-9)15-7-10-6-12-8-13-10/h1-6,8,13H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,10,11,8,6,12,7,5,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;;s4s5;s1s2s7;s7;s7;s3s4;s10;s11;s13s14;s6;s6;s3;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.336912 0.000000 3.188338 4.583647 0.000000 4.617628 4.982684 2.260250 0.000000 2.483884 3.420034 1.407233 2.309350 0.000000 1.510531 2.753620 2.550864 3.772638 1.488902 0.000000 2.403824 2.441166 5.156877 6.216817 4.525586 3.792759 0.000000 3.611370 3.757158 2.223357 1.402403 1.400512 2.638064 5.287599 0.000000 1.406321 1.255108 4.174111 5.095176 3.273514 2.467835 1.491590 4.002108 0.000000 3.707253 2.887610 6.337740 7.074354 5.613946 4.957581 1.419548 6.139630 2.493569 0.000000 2.778049 3.713101 5.308751 6.753156 5.004985 4.287623 1.419249 5.983599 2.548604 2.457894 0.000000 4.378634 5.345758 1.388538 1.349339 2.258619 3.689018 6.109789 2.187231 5.135455 7.142522 6.362555 0.000000 4.854106 4.296442 7.429608 8.261050 6.854867 6.216952 2.450343 7.424908 3.795956 1.409683 2.833294 8.228541 0.000000 4.188835 4.888048 6.576341 7.989095 6.367255 5.698299 2.448570 7.297275 3.831658 2.829414 1.410798 7.563718 2.452422 0.000000 5.047313 5.123247 7.534048 8.669583 7.178013 6.528085 2.827646 7.932960 4.318493 2.446865 2.449623 8.416134 1.415646 1.415426 0.000000 2.056494 3.696552 2.834797 4.405529 2.173623 1.102777 4.421919 3.423365 3.260133 5.684580 4.656136 4.099684 6.861355 6.038737 7.012452 0.000000 2.135192 2.356009 3.436975 4.137766 2.132004 1.101762 4.009390 2.801977 2.550798 4.961285 4.779269 4.375565 6.308305 6.166487 6.820584 1.810633 0.000000 3.211284 5.024470 1.019699 3.239049 2.164833 2.850486 5.174817 3.212176 4.380277 6.461389 5.055571 2.158496 7.441755 6.263378 7.357993 2.840008 3.887771 0.000000 4.040449 3.553764 3.287223 2.176649 2.237266 3.068061 5.482056 1.087529 4.132325 6.144788 6.387844 3.220930 7.487560 7.688384 8.171031 3.938273 2.823994 4.250784 0.000000 4.045341 2.544208 6.553011 6.976427 5.658269 5.053892 2.168484 5.971632 2.664526 1.094966 3.440297 7.250193 2.189488 3.924120 3.448633 5.889741 4.842528 6.833135 5.787406 0.000000 2.412307 4.019866 4.685168 6.403958 4.555349 3.838993 2.174440 5.699300 2.766363 3.443703 1.093355 5.844012 3.926563 2.183984 3.446006 4.007363 4.521813 4.274475 6.247123 4.333070 0.000000 5.254036 6.346801 2.184233 2.168472 3.300368 4.673853 6.894635 3.244956 6.050814 7.933925 7.000775 1.087498 8.926659 8.111293 9.007460 4.976212 5.427171 2.597126 4.239172 8.109969 6.431551 0.000000 5.830831 4.957989 8.363778 9.017262 7.732055 7.127462 3.442899 8.180275 4.666944 2.174209 3.928499 9.085374 1.095206 3.444971 2.181086 7.823835 7.118149 8.438890 8.141412 2.526360 5.021766 9.790309 0.000000 4.831699 5.850959 6.984927 8.573932 6.955528 6.313740 3.441676 7.976103 4.719801 3.924834 2.175002 7.997570 3.444362 1.095425 2.179731 6.512642 6.895857 6.527014 8.468855 5.019539 2.518118 8.441117 4.349175 0.000000 6.116059 6.197712 8.529243 9.675157 8.237176 7.606173 3.923479 8.987963 5.414256 3.439193 3.441356 9.386654 2.180687 2.180305 1.095833 8.059149 7.913164 8.308845 9.235441 4.356942 4.352059 9.922109 2.512002 2.509546 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H10N2O2</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="-0.272691"
                                 y3="0.113083"
                                 z3="1.138596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.180148"
                                 y3="-1.986865"
                                 z3="0.218645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.059152"
                                 y3="1.253518"
                                 z3="0.089526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.163068"
                                 y3="-0.106226"
                                 z3="-1.339178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.635933"
                                 y3="-0.053954"
                                 z3="0.39236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.663375"
                                 y3="-0.371925"
                                 z3="1.473959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.877981"
                                 y3="-0.235438"
                                 z3="0.122961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.333447"
                                 y3="-0.870892"
                                 z3="-0.506261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.547354"
                                 y3="-0.813273"
                                 z3="0.469918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.802832"
                                 y3="-1.065583"
                                 z3="-0.563059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.234503"
                                 y3="1.096899"
                                 z3="0.457682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.968349"
                                 y3="1.173084"
                                 z3="-0.956863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.074098"
                                 y3="-0.566439"
                                 z3="-0.912264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.508489"
                                 y3="1.591221"
                                 z3="0.107032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.429209"
                                 y3="0.762485"
                                 z3="-0.577733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.880576"
                                 y3="0.151176"
                                 z3="2.420165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.626766"
                                 y3="-1.461065"
                                 z3="1.636169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.719018"
                                 y3="2.104461"
                                 z3="0.536728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.277449"
                                 y3="-1.95277"
                                 z3="-0.60178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.504566"
                                 y3="-2.089629"
                                 z3="-0.810683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.514684"
                                 y3="1.726116"
                                 z3="0.988127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.448896"
                                 y3="2.042481"
                                 z3="-1.39944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.78607"
                                 y3="-1.2077"
                                 z3="-1.442694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.785436"
                                 y3="2.618999"
                                 z3="0.36574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.417658"
                                 y3="1.150026"
                                 z3="-0.849081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H10N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10N2O2/c14-11(9-4-2-1-3-5-9)15-7-10-6-12-8-13-10/h1-6,8,13H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,10,11,8,6,12,7,5,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;;s4s5;s1s2s7;s7;s7;s3s4;s10;s11;s13s14;s6;s6;s3;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4431485 0.2739747 0.2605766</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= 6105 NPrTT= 31720 LenC2= 5482 LenP2D= 18500.</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= 170 RedAO= T EigKep= 1.05D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25.</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">-684.026478946899</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.924229681923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102249264977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.149726315040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225496633118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.192178683502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042452368461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.242312496028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050133812526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247149186585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004836690558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247672575163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000523388578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247753398924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080823761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247766241694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012842770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247621581847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000144659847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247621594398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247621860870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247621957698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247621985678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247621988119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247621988180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.247621988221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-684.247621988</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.810125561225e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.375469748018e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.120484626922e+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=108248020.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107620 IEndB=      107620 NGot=   402653184 MDV=   296905185</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905185 LenY=   296875844</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=  14535 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652760 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=108147954.</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= 14535 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 3.03D+02 9.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 1.02D+02 2.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 5.48D-01 8.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 1.87D-04 1.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 6.16D-08 2.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 6.85D-12 2.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 1.02D-15 3.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 374 with 78 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 134.19 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">177.933 7.066 133.737 -4.799 11.116 90.905</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">284.059 26.004 299.475 -7.708 45.222 169.193</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">PT1064.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-15T18:42:35.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.81017 -18.76333 -14.06359 -13.99064 -10.03295 -9.97413 -9.95987 -9.94840 -9.93366 -9.92445 -9.92277 -9.92129 -9.92082 -9.92049 -9.92038 -1.00792 -0.94184 -0.93073 -0.80608 -0.79283 -0.72514 -0.70041 -0.68943 -0.64627 -0.58485 -0.56851 -0.55930 -0.54268 -0.52450 -0.49433 -0.48029 -0.44589 -0.43170 -0.41958 -0.41199 -0.40407 -0.39677 -0.38745 -0.38652 -0.37770 -0.37240 -0.37006 -0.33195 -0.32657 -0.31943 -0.30660 -0.26733 -0.25424 -0.24218 -0.24059 -0.23584 -0.21550 -0.21282</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.09119 -0.05077 -0.03712 -0.00187 0.00536 0.04330 0.07073 0.08642 0.09791 0.09929 0.11866 0.12111 0.12907 0.13187 0.13929 0.14891 0.15271 0.15372 0.15867 0.17286 0.18944 0.19939 0.20311 0.22077 0.23411 0.24253 0.25181 0.25999 0.26469 0.27342 0.28006 0.28544 0.29689 0.30528 0.32025 0.32178 0.33255 0.33994 0.34166 0.35720 0.36461 0.36989 0.37490 0.37839 0.38630 0.38694 0.39974 0.41035 0.41613 0.42174 0.43152 0.45363 0.45932 0.46756 0.46962 0.48208 0.48923 0.50152 0.52594 0.54521 0.56713 0.58032 0.59712 0.60263 0.61372 0.61795 0.65214 0.67282 0.69763 0.70917 0.73882 0.75201 0.77732 0.79381 0.81845 0.82651 0.84014 0.86486 0.89176 0.90141 0.92533 0.93607 0.94289 0.95223 0.97210 1.03466 1.04727 1.06913 1.10572 1.11444 1.12075 1.16121 1.20817 1.20935 1.25932 1.26528 1.31474 1.36796 1.45132 1.47463 1.68442 1.76122 22.25649 22.39662 22.45774 22.47292 22.54124 22.57302 22.57804 22.64702 22.65472 22.66694 22.75943 31.43738 31.50357 41.51114 41.55444</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N 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="25">-0.289816 -0.254261 -0.395025 -0.074495 0.412135 -0.442053 0.227741 -0.420320 0.212798 -0.338617 -0.337748 -0.218140 -0.217576 -0.216457 -0.221241 0.233259 0.260491 0.313865 0.271850 0.271261 0.264650 0.258187 0.234970 0.231078 0.233464</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.289816 -0.254261 -0.081160 -0.074495 0.412135 0.051696 0.227741 -0.148470 0.212798 -0.067355 -0.073098 0.040047 0.017394 0.014622 0.012223</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">9.67603040e-01 1.61916464e+00 9.63694739e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.77932782e+02 7.06571069e+00 1.33736568e+02 -4.79893664e+00 1.11162326e+01 9.09048870e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.5080 -0.0006 0.0005 0.0006 2.9219 13.1746 24.4991 31.8104 33.5160</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">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="69">24.2324 31.8005 33.5025 63.6906 139.6293 145.0824 196.6657 246.8734 303.1706 346.9446 403.5481 413.9161 441.5741 490.7518 614.1612 626.0980 644.2628 657.2131 659.6492 677.6502 700.9380 734.3541 757.4996 787.3181 795.8984 836.6532 860.0722 864.6574 892.8081 954.9868 959.6138 990.5829 995.8100 999.2206 1009.3916 1011.6954 1038.0297 1085.0061 1091.6714 1114.4499 1174.5973 1181.0743 1211.4098 1237.9728 1244.0653 1252.8638 1314.2914 1341.0163 1346.7611 1367.5665 1390.2159 1429.0590 1438.1890 1452.0156 1477.8315 1561.6111 1585.6787 1611.4576 1625.6882 3038.0269 3110.2829 3130.5128 3143.2086 3155.8057 3167.9618 3178.9855 3233.9747 3240.8427 3582.2773</array>
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