<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078251</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.6506"
                        y3="-0.1886"
                        z3="-0.0008"/>
                  <atom elementType="O" id="a2" x3="1.5524" y3="1.8248" z3="0.0012"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.8527"
                        y3="-1.9655"
                        z3="0.0006"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.4256"
                        y3="-1.5520"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0216"
                        y3="0.2210"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7708"
                        y3="-0.9502"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3189"
                        y3="-0.2213"
                        z3="-0.0016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6823"
                        y3="1.4608"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1674"
                        y3="-0.9609"
                        z3="0.0013"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0828"
                        y3="1.4724"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5089"
                        y3="0.5830"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8108"
                        y3="0.2810"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9038"
                        y3="0.5046"
                        z3="0.0011"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.0281"
                        y3="-0.5092"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.1329"
                        y3="2.3970"
                        z3="-0.0017"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.0326"
                        y3="-2.9617"
                        z3="0.0014"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.7311"
                        y3="-1.8871"
                        z3="0.0022"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.6095"
                        y3="2.4233"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.8973"
                        y3="0.3182"
                        z3="0.0011"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9717"
                        y3="1.1351"
                        z3="-0.8922"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.9704"
                        y3="1.1326"
                        z3="0.8963"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.0025"
                        y3="-0.0127"
                        z3="0.0019"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.9611"
                        y3="-1.1594"
                        z3="0.8790"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.9624"
                        y3="-1.1569"
                        z3="-0.8800"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6,11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,12,8,9,5,6,7,11,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s5;s6;s8;s1s2s7;s9s10;s1;s13;s8;s3;s9;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8577.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=000078251.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078251</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 14 14 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="24">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 2 2 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="24">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 3 3 4 5 5 5 6 7 8 8 9 9 10 10 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">11 13 11 4 6 16 7 6 7 8 9 11 10 15 12 17 12 18 19 14 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.378 1.4321 1.2426 1.3435 1.3688 1.0123 1.335 1.3903 1.4116 1.4049 1.3966 1.4363 1.4005 1.0855 1.3987 1.0843 1.3962 1.087 1.0871 1.5139 1.0955 1.0955 1.0936 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">11 4 4 6 3 6 6 7 3 3 5 4 4 5 5 5 10 6 6 12 8 8 12 1 1 2 9 9 10 1 1 1 14 14 20 13 13 13 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">13 6 16 16 7 7 8 8 5 9 9 5 11 11 10 15 15 12 17 17 12 18 18 2 7 7 10 19 19 14 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">116.9989 114.1967 118.1617 127.6416 103.3408 104.3461 119.34 136.3139 105.2716 131.6829 123.0454 112.8447 119.4697 127.6855 118.5281 121.5403 119.9316 116.9486 121.7643 121.287 120.9523 119.4564 119.5913 122.0459 111.8937 126.0603 121.1855 119.3486 119.4659 109.0095 109.3738 109.3746 109.8199 109.8192 109.4283 110.9576 110.6027 110.6011 108.849 108.8459 106.8707</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="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">13 13 11 11 11 6 16 4 4 16 16 3 3 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 5 5 5 5 15 15 6 6 17 17 8 8 18 18 1 1 1 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">11 11 13 13 13 4 4 6 6 6 6 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">2 7 14 20 21 7 7 5 9 5 9 5 11 3 9 3 9 4 11 4 11 10 15 10 15 12 17 12 17 1 2 1 2 12 18 12 18 10 19 10 19 9 19 9 19 22 23 24 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">0.007 -179.9606 179.9975 -59.9169 59.9122 0.0268 -179.9986 -0.0279 179.9903 -179.9997 0.0186 -0.0151 179.874 0.0162 179.9999 -179.9727 0.011 -0.0008 -179.8788 179.9852 0.1071 -0.0148 179.9928 -179.9992 0.0084 179.9997 -0.0228 0.0207 179.9982 0.0904 -179.8757 179.9613 -0.0048 -0.0134 -179.9871 179.9791 0.0054 -0.0492 179.9858 179.9732 0.0081 0.0468 -179.9882 -179.9795 -0.0145 179.999 -59.0979 59.1009 60.189 -178.9079 -60.709 -60.1905 60.7126 178.9114</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">130</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5460 NPrTT= 28290 LenC2= 4973 LenP2D= 17067.</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= 160 RedAO= T EigKep= 6.17D-04 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 6 out of a maximum of 130</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="66">0.00582 0.01267 0.01608 0.01912 0.01983 0.02037 0.02052 0.02072 0.02086 0.02101 0.02107 0.02119 0.02120 0.02127 0.02142 0.02222 0.03376 0.05469 0.05637 0.05804 0.05849 0.10702 0.13551 0.15319 0.15527 0.16000 0.16000 0.16001 0.16005 0.16036 0.16055 0.18410 0.22005 0.22264 0.22576 0.24256 0.24555 0.24838 0.25028 0.25475 0.28200 0.31581 0.33187 0.34182 0.34239 0.34306 0.34393 0.34431 0.35153 0.35192 0.35371 0.35523 0.40112 0.41331 0.41699 0.41965 0.45230 0.45628 0.45833 0.46319 0.47458 0.49166 0.49860 0.55514 0.57490 0.85724</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.01095462D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00209998 0.00000470 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000148 0.00000030 0.00000030</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="120">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="120">2.62681 2.82575 2.38364 2.61702 2.63750 1.92287 2.58670 2.71215 2.73690 2.68285 2.67270 2.78620 2.65746 2.06558 2.65909 2.06858 2.70280 2.06978 2.07045 2.88129 2.08882 2.08882 2.08898 2.08474 2.08474 2.01554 1.97748 2.06092 2.24479 1.83031 1.83365 2.09013 2.35940 1.83953 2.30355 2.14010 1.94380 2.14877 2.19062 2.05846 2.09136 2.13337 2.03467 2.13140 2.11712 2.11974 2.08880 2.07465 2.15373 1.97577 2.15367 2.12327 2.08135 2.07856 1.85896 1.89156 1.89149 1.96692 1.96694 1.88535 1.91657 1.93491 1.93492 1.89302 1.89302 1.89030 0.00311 3.13849 -3.14159 -1.02095 1.02097 0.00033 -3.14134 -0.00014 3.14147 3.14154 -0.00004 -0.00039 3.14133 -0.00010 3.14148 -3.14155 0.00002 0.00032 -3.14141 -3.14145 0.00001 -0.00005 3.14148 -3.14145 0.00008 3.14159 0.00000 0.00002 -3.14157 0.00306 3.13844 -3.13839 -0.00301 0.00004 3.14159 -3.14150 0.00005 -0.00003 3.14159 3.14156 0.00000 0.00001 3.14157 -3.14154 0.00002 -3.14153 -1.05002 1.05012 1.06972 -3.12195 -1.02181 -1.06967 1.02184 3.12199</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="120">-0.00004 -0.00001 0.00002 -0.00010 0.00005 0.00000 0.00005 0.00003 0.00004 -0.00003 0.00004 0.00007 0.00006 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00005 0.00005 0.00001 0.00006 -0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00003 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00019 0.00019 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00020 -0.00018 0.00019 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="120">0.00025 -0.00009 -0.00004 0.00010 -0.00004 -0.00003 -0.00008 -0.00010 0.00001 -0.00001 -0.00005 -0.00007 0.00000 -0.00005 -0.00004 -0.00002 -0.00008 -0.00002 -0.00001 0.00008 0.00001 0.00001 0.00000 -0.00010 -0.00009 0.00052 0.00019 -0.00009 -0.00010 -0.00011 0.00020 -0.00014 -0.00006 -0.00022 0.00009 0.00014 -0.00006 0.00019 -0.00013 0.00005 -0.00036 0.00031 -0.00002 0.00009 -0.00006 0.00002 0.00019 -0.00022 -0.00028 0.00021 0.00009 -0.00005 0.00013 -0.00008 0.00031 0.00010 0.00016 -0.00002 -0.00004 -0.00047 0.00005 -0.00010 -0.00011 -0.00006 -0.00006 0.00029 -0.00264 0.00268 -0.00002 0.00019 -0.00023 -0.00026 -0.00019 0.00011 0.00009 0.00003 0.00001 0.00031 0.00024 0.00008 0.00010 -0.00002 -0.00001 -0.00025 -0.00018 -0.00012 -0.00005 0.00003 0.00007 -0.00012 -0.00008 0.00000 0.00001 -0.00002 -0.00001 -0.00247 0.00285 -0.00255 0.00277 -0.00003 0.00001 -0.00007 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00002 -0.00004 -0.00014 0.00008 -0.00034 -0.00045 -0.00023 0.00033 0.00023 0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="120">-0.00041 0.00024 0.00005 -0.00023 0.00005 0.00004 0.00011 0.00015 0.00002 0.00000 0.00014 0.00019 0.00007 0.00008 0.00008 0.00003 0.00013 0.00004 0.00003 -0.00009 -0.00004 -0.00004 -0.00001 0.00017 0.00017 -0.00068 -0.00020 0.00011 0.00009 0.00013 -0.00029 0.00017 0.00012 0.00027 -0.00010 -0.00018 0.00008 -0.00043 0.00034 -0.00005 0.00069 -0.00064 0.00005 -0.00015 0.00011 -0.00003 -0.00038 0.00041 0.00045 -0.00024 -0.00020 0.00003 -0.00023 0.00020 -0.00045 -0.00021 -0.00020 -0.00002 -0.00003 0.00087 0.00000 0.00020 0.00020 0.00010 0.00009 -0.00061 -0.00056 0.00057 0.00000 -0.00041 0.00040 -0.00012 -0.00008 0.00005 0.00005 0.00001 0.00001 0.00014 0.00005 0.00003 0.00003 -0.00001 -0.00001 -0.00011 -0.00002 -0.00006 0.00003 0.00001 0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00056 0.00057 -0.00066 0.00047 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00023 -0.00026 0.00055 0.00080 0.00030 -0.00056 -0.00031 -0.00081</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="120">-0.00016 0.00016 0.00002 -0.00012 0.00001 0.00000 0.00003 0.00005 0.00003 0.00000 0.00008 0.00012 0.00007 0.00003 0.00004 0.00002 0.00005 0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00008 0.00008 -0.00016 0.00000 0.00002 -0.00001 0.00002 -0.00009 0.00003 0.00006 0.00005 -0.00001 -0.00004 0.00003 -0.00024 0.00021 0.00000 0.00033 -0.00033 0.00002 -0.00006 0.00004 0.00000 -0.00019 0.00019 0.00017 -0.00004 -0.00012 -0.00001 -0.00010 0.00012 -0.00015 -0.00011 -0.00004 -0.00005 -0.00007 0.00039 0.00005 0.00010 0.00009 0.00004 0.00003 -0.00032 -0.00320 0.00325 -0.00002 -0.00022 0.00017 -0.00038 -0.00027 0.00016 0.00014 0.00004 0.00002 0.00045 0.00030 0.00011 0.00013 -0.00003 -0.00002 -0.00036 -0.00020 -0.00018 -0.00002 0.00004 0.00010 -0.00016 -0.00010 0.00000 0.00000 -0.00003 -0.00002 -0.00303 0.00342 -0.00321 0.00324 -0.00003 0.00001 -0.00009 -0.00005 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00003 -0.00005 -0.00001 -0.00005 0.00009 -0.00018 0.00020 0.00035 0.00007 -0.00023 -0.00008 -0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="120">2.62665 2.82590 2.38366 2.61690 2.63751 1.92287 2.58673 2.71220 2.73693 2.68285 2.67278 2.78632 2.65754 2.06561 2.65913 2.06860 2.70285 2.06979 2.07047 2.88128 2.08879 2.08879 2.08896 2.08482 2.08482 2.01539 1.97747 2.06094 2.24477 1.83033 1.83357 2.09016 2.35946 1.83958 2.30354 2.14006 1.94383 2.14853 2.19083 2.05846 2.09169 2.13303 2.03469 2.13133 2.11716 2.11974 2.08861 2.07484 2.15390 1.97573 2.15356 2.12326 2.08125 2.07868 1.85882 1.89145 1.89145 1.96688 1.96687 1.88574 1.91662 1.93501 1.93502 1.89305 1.89305 1.88998 -0.00009 -3.14145 3.14157 -1.02117 1.02113 -0.00005 3.14158 0.00002 -3.14157 3.14157 -0.00002 0.00006 -3.14156 0.00001 -3.14158 -3.14159 0.00001 -0.00005 3.14157 3.14156 -0.00001 -0.00001 3.14158 3.14157 -0.00002 3.14159 0.00000 -0.00001 3.14159 0.00003 -3.14133 3.14159 0.00023 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 -3.14158 -1.04993 1.04994 1.06992 -3.12161 -1.02174 -1.06990 1.02176 3.12163</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">0.000199 0.000049 0.009924 0.002100</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">-1.984494e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 3 3 4 5 5 5 6 7 8 8 9 9 10 10 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">11 13 11 4 6 16 7 6 7 8 9 11 10 15 12 17 12 18 19 14 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.39 1.4953 1.2614 1.3849 1.3957 1.0175 1.3688 1.4352 1.4483 1.4197 1.4143 1.4744 1.4063 1.0931 1.4071 1.0946 1.4303 1.0953 1.0956 1.5247 1.1054 1.1054 1.1054 1.1032 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">11 4 4 6 3 6 6 7 3 3 5 4 4 5 5 5 10 6 6 12 8 8 12 1 1 2 9 9 10 1 1 1 14 14 20 13 13 13 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">13 6 16 16 7 7 8 8 5 9 9 5 11 11 10 15 15 12 17 17 12 18 18 2 7 7 10 19 19 14 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">115.4822 113.3011 118.0821 128.6169 104.8692 105.0606 119.7556 135.1838 105.3975 131.9839 122.6186 111.3716 123.1153 125.5131 117.9409 119.8262 122.2329 116.5781 122.1201 121.3018 121.4522 119.6792 118.8687 123.3995 113.2032 123.3963 121.6546 119.2526 119.0928 106.5108 108.3782 108.3744 112.6964 112.6975 108.0227 109.8112 110.8624 110.863 108.4618 108.4623 108.3062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">13 13 11 11 11 6 16 4 4 16 16 3 3 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 5 5 5 5 15 15 6 6 17 17 8 8 18 18 1 1 1 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">11 11 13 13 13 4 4 6 6 6 6 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">2 7 14 20 21 7 7 5 9 5 9 5 11 3 9 3 9 4 11 4 11 10 15 10 15 12 17 12 17 1 2 1 2 12 18 12 18 10 19 10 19 9 19 9 19 22 23 24 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">0.1783 -180.1779 180.0001 -58.4963 58.4972 0.0191 180.0147 -0.0081 -180.0072 179.9968 -0.0023 -0.0225 -180.0152 -0.0058 -180.0066 -179.9977 0.0014 0.0181 180.0106 180.0082 0.0007 -0.003 179.9938 180.008 0.0048 180.0 0.0001 0.0011 180.0011 0.1754 -180.1809 180.1837 -0.1725 0.0021 -180.0004 -179.9945 0.0029 -0.0019 179.9999 179.998 -0.0001 0.0004 -180.0015 180.0029 0.001 -179.9965 -60.1616 60.1676 61.2904 -178.8747 -58.5455 -61.2875 58.5474</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.6506"
                                 y3="-0.1886"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.5524" y3="1.8248" z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.8527"
                                 y3="-1.9655"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.4256"
                                 y3="-1.5520"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.0216"
                                 y3="0.2210"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.7708"
                                 y3="-0.9502"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.3189"
                                 y3="-0.2213"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6823"
                                 y3="1.4608"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1674"
                                 y3="-0.9609"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0828"
                                 y3="1.4724"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5089"
                                 y3="0.5830"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.8108"
                                 y3="0.2810"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.9038"
                                 y3="0.5046"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.0281"
                                 y3="-0.5092"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.1329"
                                 y3="2.3970"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.0326"
                                 y3="-2.9617"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.7311"
                                 y3="-1.8871"
                                 z3="0.0022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.6095"
                                 y3="2.4233"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.8973"
                                 y3="0.3182"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.9717"
                                 y3="1.1351"
                                 z3="-0.8922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.9704"
                                 y3="1.1326"
                                 z3="0.8963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.0025"
                                 y3="-0.0127"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.9611"
                                 y3="-1.1594"
                                 z3="0.8790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.9624"
                                 y3="-1.1569"
                                 z3="-0.8800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6,11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,12,8,9,5,6,7,11,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s5;s6;s8;s1s2s7;s9s10;s1;s13;s8;s3;s9;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.293431 0.000000 3.928166 4.488973 0.000000 2.609499 3.559840 1.343516 0.000000 3.694973 3.032764 2.193014 2.288650 0.000000 4.486515 4.329467 1.368847 2.277353 1.390328 0.000000 2.331929 2.389154 2.101163 1.334971 1.411584 2.213175 0.000000 4.636221 3.255117 3.525304 3.676983 1.404859 2.412624 2.614242 0.000000 5.869035 5.480569 2.523303 3.641298 2.449765 1.396641 3.563889 2.840802 0.000000 5.969154 4.648577 4.097866 4.632048 2.411337 2.755056 3.800024 1.400548 2.434771 0.000000 1.377986 1.242563 3.474480 2.394110 2.556262 3.620378 1.436315 3.309727 4.924572 4.677044 0.000000 6.478442 5.580971 3.714447 4.615948 2.789846 2.382741 4.160136 2.433607 1.398671 1.396216 5.328266 0.000000 1.432145 2.696666 5.359635 4.040728 4.933558 5.858116 3.657656 5.667348 7.221465 7.053313 2.396183 7.717840 0.000000 2.399019 4.186651 6.058434 4.719157 6.093608 6.813187 4.717993 6.993595 8.207938 8.349457 3.684789 8.874152 1.513883 0.000000 4.582598 2.745589 4.371490 4.245412 2.178845 3.407443 2.993863 1.085501 3.926155 2.158008 3.204638 3.413006 5.380477 6.812043 0.000000 4.610428 5.439927 1.012314 2.028203 3.182720 2.142679 3.055545 4.469969 2.925845 4.885137 4.361665 4.270070 6.031855 6.538107 5.359639 0.000000 6.603863 6.457056 2.879468 4.170187 3.432999 2.172685 4.379201 3.925051 1.084253 3.421482 5.793013 2.169565 8.000745 8.866916 5.010406 2.904594 0.000000 6.783132 5.196481 5.182809 5.664366 3.398140 3.842046 4.735635 2.154184 3.412955 1.087025 5.439184 2.151737 7.754424 9.121825 2.476740 5.969811 4.312116 0.000000 7.564896 6.623328 4.644790 5.641889 3.876919 3.373995 5.244026 3.412003 2.151430 2.150486 6.411671 1.087137 8.803074 9.959827 4.300247 5.068890 2.494669 2.467768 0.000000 2.071734 2.669618 5.803934 4.537593 5.153934 6.174248 3.996991 5.733081 7.493885 7.118691 2.676813 7.879967 1.095502 2.148631 5.333134 6.528806 8.322666 7.741429 8.951227 0.000000 2.071770 2.669657 5.801965 4.536260 5.153256 6.172702 3.996589 5.732861 7.492126 7.118037 2.676806 7.878742 1.095538 2.148649 5.333740 6.526419 8.320523 7.741092 8.949901 1.788502 0.000000 3.356513 4.814540 7.127917 5.785436 7.027987 7.829630 5.687428 7.824791 9.218793 9.205879 4.532914 9.817694 2.161514 1.093604 7.531308 7.628187 9.912434 9.915878 10.904822 2.498201 2.498218 0.000000 2.656108 4.614674 5.934783 4.636714 6.202615 6.792228 4.817210 7.195445 8.178158 8.509015 3.965749 8.932669 2.158121 1.094994 7.110587 6.320040 8.766565 9.330805 10.007101 3.062808 2.497008 1.780095 0.000000 2.656128 4.614667 5.936723 4.638046 6.203199 6.793647 4.817575 7.195638 8.179777 8.509575 3.965783 8.933759 2.158137 1.095040 7.110155 6.322515 8.768604 9.331096 10.008294 2.496978 3.062861 1.780098 1.759002 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9420125 0.3764568 0.3165832</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-9.95421 -9.94127 -9.93780 -9.92184 -9.91919 -9.91671 -9.91322 -9.90962 -9.88140 -1.01652 -1.00415 -0.92963 -0.80475 -0.78496 -0.71894 -0.70411 -0.68563 -0.62906 -0.59742 -0.57340 -0.55579 -0.51077 -0.49668 -0.47170 -0.45703 -0.44084 -0.42439 -0.42388 -0.40270 -0.39956 -0.38937 -0.36987 -0.34930 -0.34552 -0.33524 -0.32716 -0.31800 -0.31253 -0.28723 -0.27058 -0.25719 -0.24581 -0.23693 -0.22037 -0.21063</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.08582 -0.04453 -0.02337 0.05199 0.05408 0.08567 0.09960 0.10360 0.11846 0.12206 0.12428 0.12906 0.15467 0.15917 0.17215 0.17753 0.18197 0.18498 0.19731 0.19948 0.20923 0.21931 0.23309 0.23904 0.24704 0.25909 0.26766 0.27642 0.28236 0.28560 0.29721 0.30733 0.31176 0.31682 0.32021 0.34579 0.35578 0.36411 0.36543 0.37409 0.38483 0.38833 0.39357 0.39794 0.42007 0.43409 0.44152 0.45934 0.46123 0.47317 0.48951 0.51055 0.51479 0.52494 0.52992 0.54814 0.55454 0.59430 0.60631 0.61138 0.64210 0.68339 0.69169 0.70911 0.74363 0.75222 0.76597 0.79297 0.81182 0.84932 0.86657 0.87942 0.88071 0.90792 0.93728 0.95353 0.98219 0.98597 1.03321 1.06368 1.07524 1.07720 1.09825 1.10202 1.13164 1.14322 1.18065 1.20989 1.26282 1.28330 1.30824 1.41208 1.45795 1.49541 1.69052 1.77893 22.25632 22.48267 22.50690 22.54851 22.57356 22.63095 22.64850 22.67151 22.73856 22.80877 31.42924 31.54229 41.53688 41.56738</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="160">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="160">-18.78969 -18.74867 -14.08294 -14.04582 -10.01960 -9.95421 -9.94127 -9.93780 -9.92184 -9.91919 -9.91671 -9.91322 -9.90962 -9.88140 -1.01652 -1.00415 -0.92963 -0.80475 -0.78496 -0.71894 -0.70411 -0.68563 -0.62906 -0.59742 -0.57340 -0.55579 -0.51077 -0.49668 -0.47170 -0.45703 -0.44084 -0.42439 -0.42388 -0.40270 -0.39956 -0.38937 -0.36987 -0.34930 -0.34552 -0.33524 -0.32716 -0.31800 -0.31253 -0.28723 -0.27058 -0.25719 -0.24581 -0.23693 -0.22037 -0.21063 -0.08582 -0.04453 -0.02337 0.05199 0.05408 0.08567 0.09960 0.10360 0.11846 0.12206 0.12428 0.12906 0.15467 0.15917 0.17215 0.17753 0.18197 0.18498 0.19731 0.19948 0.20923 0.21931 0.23309 0.23904 0.24704 0.25909 0.26766 0.27642 0.28236 0.28560 0.29721 0.30733 0.31176 0.31682 0.32021 0.34579 0.35578 0.36411 0.36543 0.37409 0.38483 0.38833 0.39357 0.39794 0.42007 0.43409 0.44152 0.45934 0.46123 0.47317 0.48951 0.51055 0.51479 0.52494 0.52992 0.54814 0.55454 0.59430 0.60631 0.61138 0.64210 0.68339 0.69169 0.70911 0.74363 0.75222 0.76597 0.79297 0.81182 0.84932 0.86657 0.87942 0.88071 0.90792 0.93728 0.95353 0.98219 0.98597 1.03321 1.06368 1.07524 1.07720 1.09825 1.10202 1.13164 1.14322 1.18065 1.20989 1.26282 1.28330 1.30824 1.41208 1.45795 1.49541 1.69052 1.77893 22.25632 22.48267 22.50690 22.54851 22.57356 22.63095 22.64850 22.67151 22.73856 22.80877 31.42924 31.54229 41.53688 41.56738</array>
                     <matrix cols="160"
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  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="160">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="160">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="160">1.13231 0.85933 0.94744 0.88428 0.98334 1.20826 1.26133 0.12302 0.37624 0.45757 1.13249 0.85920 0.97156 0.86002 1.31467 1.05454 1.02201 0.45045 0.20777 0.38355 1.15914 0.83103 0.83623 0.71306 0.93734 1.02424 1.15544 0.11726 0.20928 0.42950 1.16001 0.82995 0.91346 0.80062 0.95651 1.01991 0.86786 0.06056 0.09165 0.25830 1.17420 0.81379 0.75725 0.38793 0.91566 0.94133 0.82267 -0.06375 -0.07851 0.22125 1.17424 0.81388 0.76509 0.26239 0.94092 0.86577 0.83606 -0.13402 -0.02122 0.19839 1.17416 0.81376 0.76124 0.40179 0.93817 0.86085 0.86986 0.02490 0.05095 0.23680 1.17436 0.81401 0.75385 0.55097 0.93033 0.94611 0.74503 0.06624 0.15539 0.21628 1.17429 0.81414 0.74633 0.53133 0.90937 0.94520 0.79525 0.07385 0.15336 0.24806 1.17437 0.81413 0.75442 0.51757 0.92350 0.93842 0.76590 0.00062 0.09987 0.24906 1.17450 0.81382 0.80290 0.17281 0.86901 0.87224 0.75577 0.07456 0.07960 0.16127 1.17439 0.81413 0.75768 0.50964 0.94902 0.91582 0.75531 0.13516 -0.05408 0.24097 1.17433 0.81426 0.74991 0.56704 0.73832 0.89805 0.98362 0.00593 0.09168 0.19580 1.17419 0.81433 0.72726 0.67050 0.89410 0.90347 0.93917 0.15586 0.16683 0.23548 0.51446 0.20101 0.49420 0.17304 0.51861 0.23922 0.51865 0.24483 0.51904 0.24551 0.51820 0.26133 0.51818 0.26135 0.51220 0.27786 0.51253 0.25722 0.51252 0.25726</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1755 -2.2658 0.0026</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1411</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.9720 -76.0998 -83.0181</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0685 -0.0005 -0.0193</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0580 -2.0698 -8.9882 4.0685 -0.0005 -0.0193</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.6981 -32.9261 -0.0129 -44.4338 5.4427 0.0437 6.0419 -0.4134 0.0024 0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3191.9231 -625.4119 -96.7470 42.3361 -0.0271 21.0199 -0.1151 0.0020 0.0280 -697.6390 -657.5387 -142.2861 -0.0562 -0.0460 7.6298</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.712183"
                                 y3="-0.234016"
                                 z3="0.003064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.510776"
                                 y3="1.76855"
                                 z3="0.002351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.972378"
                                 y3="-2.086362"
                                 z3="0.001869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.356727"
                                 y3="-1.697336"
                                 z3="0.003433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.039396"
                                 y3="0.164649"
                                 z3="0.001665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.862328"
                                 y3="-1.011194"
                                 z3="0.000633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.322199"
                                 y3="-0.328947"
                                 z3="0.003637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.645167"
                                 y3="1.448629"
                                 z3="0.000843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.27545"
                                 y3="-0.952752"
                                 z3="-0.001227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.049894"
                                 y3="1.514466"
                                 z3="-0.001041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5364"
                                 y3="0.507444"
                                 z3="0.005478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.852486"
                                 y3="0.330622"
                                 z3="-0.002064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.976369"
                                 y3="0.564613"
                                 z3="0.000593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.123456"
                                 y3="-0.439842"
                                 z3="-0.001787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.019524"
                                 y3="2.344926"
                                 z3="0.00173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.179895"
                                 y3="-3.082517"
                                 z3="0.00169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.89528"
                                 y3="-1.855005"
                                 z3="-0.001984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.547069"
                                 y3="2.490403"
                                 z3="-0.001708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.943878"
                                 y3="0.426926"
                                 z3="-0.003505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.976457"
                                 y3="1.214235"
                                 z3="-0.893724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.979983"
                                 y3="1.214056"
                                 z3="0.895032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.090466"
                                 y3="0.095775"
                                 z3="-0.00362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.082922"
                                 y3="-1.084616"
                                 z3="0.892455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.079408"
                                 y3="-1.084409"
                                 z3="-0.896011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6,11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,12,8,9,5,6,7,11,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s5;s6;s8;s1s2s7;s9s10;s1;s13;s8;s3;s9;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.335305 0.000000 4.123975 4.585454 0.000000 2.772990 3.652970 1.384869 0.000000 3.772702 3.012619 2.252008 2.327263 0.000000 4.640060 4.370905 1.395707 2.322715 1.435209 0.000000 2.391868 2.410852 2.182759 1.368824 1.448304 2.288587 0.000000 4.670953 3.172117 3.598445 3.728898 1.419705 2.469391 2.651475 0.000000 6.030618 5.505766 2.566948 3.707713 2.499706 1.414331 3.651334 2.902492 0.000000 6.021522 4.567743 4.157167 4.681960 2.421593 2.790927 3.843072 1.406270 2.477507 0.000000 1.390048 1.261370 3.608574 2.500537 2.598509 3.722585 1.474393 3.317864 5.028531 4.695554 0.000000 6.588909 5.552679 3.759900 4.672271 2.817984 2.400251 4.226472 2.474309 1.407132 1.430259 5.391792 0.000000 1.495321 2.743832 5.614069 4.268282 5.031687 6.047608 3.761837 5.690620 7.408866 7.090176 2.440644 7.832352 0.000000 2.420047 4.234203 6.314288 4.929810 6.192429 7.009111 4.802541 7.027133 8.414554 8.403748 3.710038 9.008949 1.524712 0.000000 4.536142 2.595117 4.431539 4.270124 2.180368 3.460327 2.991626 1.093059 3.995485 2.193644 3.147873 3.476077 5.303628 6.744714 0.000000 4.823092 5.547301 1.017540 2.068800 3.250204 2.180847 3.136628 4.554971 2.987852 4.962776 4.501787 4.335006 6.315743 6.834908 5.429812 0.000000 6.803396 6.508119 2.932047 4.254933 3.497869 2.201117 4.485089 3.997126 1.094646 3.473904 5.923206 2.186046 8.235134 9.129091 5.090129 2.979953 0.000000 6.826471 5.109098 5.251269 5.725103 3.420170 3.885813 4.787484 2.168531 3.453853 1.095280 5.456540 2.181269 7.766002 9.152286 2.531730 6.054829 4.359337 0.000000 7.684540 6.592613 4.699943 5.710425 3.913284 3.400611 5.320053 3.453316 2.164987 2.184015 6.480784 1.095633 8.921311 10.104579 4.367986 5.146240 2.511328 2.491790 0.000000 2.121333 2.681380 6.015563 4.731235 5.202129 6.312197 4.066973 5.697180 7.621191 7.089191 2.694810 7.928946 1.105356 2.201620 5.200013 6.771396 8.495863 7.682951 8.999152 0.000000 2.121283 2.683528 6.018004 4.732773 5.205144 6.315401 4.068762 5.700606 7.624936 7.093120 2.694755 7.933020 1.105356 2.201635 5.203069 6.773694 8.499620 7.686983 9.003457 1.788760 0.000000 3.394349 4.875630 7.392260 6.007584 7.130197 8.029467 5.783886 7.853041 9.424426 9.249803 4.572644 9.945725 2.165463 1.105440 7.457256 7.934715 10.174511 9.930575 11.039312 2.551915 2.551915 0.000000 2.671131 4.657582 6.201878 4.847959 6.311652 7.002659 4.901583 7.244273 8.407047 8.584652 3.987381 9.090907 2.177116 1.103197 7.056558 6.633848 9.055476 9.383871 10.179599 3.114389 2.549583 1.792043 0.000000 2.671191 4.656346 6.199533 4.846483 6.309179 6.999789 4.900115 7.241585 8.403668 8.581415 3.987429 9.087365 2.177124 1.103197 7.054308 6.631529 9.051969 9.380574 10.175803 2.549563 3.114405 1.792047 1.788470 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8485810 0.3646340 0.3057479</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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5460 NPrTT= 28290 LenC2= 4958 LenP2D= 16917.</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= 160 RedAO= T EigKep= 6.61D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24.</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">-645.912770148050</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.810762638210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102007509840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.061864933476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251102295266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.066851599399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004986665923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.170859277198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104007677798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.177755926211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006896649013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.178395171211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000639245000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.178566002038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170830828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.178580411470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014409432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.178581956907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001545437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.178559126440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022830468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.178559345069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.178559277607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.178559394266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.178559400924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.178559401277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.178559401369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.178559401358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-646.178559401</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">6.441507038538e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.192432667119e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.060098956772e+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=85137838.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97638 IEndB=       97638 NGot=  4160749568 MDV=  4077698291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4077698291 LenY=  4077672250</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=  12880 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">-8.55903771e-01 -8.91420124e-01 1.00917015e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 7 7 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">-0.009128456 -0.023040386 -0.000051769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004160765 0.027263923 0.000011559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017407730 -0.041430989 -0.000027190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015476515 -0.018363359 0.000035423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001146935 0.028722912 -0.000021828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022930051 -0.014786269 0.000059883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022813933 0.020027309 0.000007765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001423027 0.013375105 -0.000009765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009806037 -0.004051130 -0.000039395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011574674 0.016773343 -0.000065855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014461726 -0.000431754 -0.000027018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013037061 -0.016722893 0.000083237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021774673 0.011151462 0.000042710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003559321 -0.009171207 -0.000043009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005399811 0.003045635 0.000006261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001807612 -0.004778749 -0.000002083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004294389 -0.005921760 0.000004496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002450728 0.004846664 0.000003774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005763517 -0.000453353 0.000000678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000854347 0.007877779 -0.003546835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000864265 0.007852885 0.003550439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005393743 0.004024319 0.000011582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000865274 -0.002920970 0.005680038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000873891 -0.002888516 -0.005663098</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041430989</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011171542</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192448855758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192472377248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023521489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192472173931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000203316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192472515194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192472544933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192472566856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192472567128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192472567222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192472567220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-646.192472567</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.431338707704e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.161748933695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.045464761227e+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=85137838.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97638 IEndB=       97638 NGot=  4160749568 MDV=  4077698291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4077698291 LenY=  4077672250</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=  12880 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="160">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="160">-18.797522 -18.753242 -14.083377 -14.048519 -10.027121 -9.960544 -9.951200 -9.947206 -9.925444 -9.925139 -9.920524 -9.914855 -9.913145 -9.890143 -1.001186 -0.975633 -0.921682 -0.790615 -0.773418 -0.704254 -0.700098 -0.683127 -0.620102 -0.586444 -0.568029 -0.552013 -0.505826 -0.493767 -0.465810 -0.452198 -0.431601 -0.418655 -0.410539 -0.399317 -0.394745 -0.390576 -0.367295 -0.349802 -0.345365 -0.334157 -0.319232 -0.315566 -0.314932 -0.294771 -0.267879 -0.254515 -0.249251 -0.229922 -0.223721 -0.210575 -0.089581 -0.047510 -0.029058 0.042681 0.046631 0.059927 0.091048 0.097715 0.111263 0.111465 0.112459 0.126735 0.142447 0.153624 0.160578 0.168248 0.170687 0.177048 0.193318 0.195108 0.202057 0.208047 0.227493 0.229374 0.251311 0.258355 0.266512 0.270247 0.275909 0.279228 0.289792 0.298059 0.310650 0.312757 0.323712 0.324312 0.347392 0.355806 0.364840 0.369750 0.374106 0.385514 0.386193 0.395839 0.418075 0.419065 0.427500 0.442861 0.457812 0.460959 0.486945 0.488998 0.498423 0.510809 0.520485 0.536862 0.546537 0.586937 0.593885 0.600522 0.620487 0.675282 0.682240 0.689579 0.730089 0.731759 0.754993 0.783097 0.810833 0.842822 0.850261 0.870596 0.882947 0.902354 0.928206 0.944783 0.977397 0.984446 1.023869 1.055696 1.069395 1.075595 1.085092 1.089354 1.128700 1.145242 1.179204 1.209598 1.251058 1.268616 1.295877 1.386037 1.448507 1.485991 1.677516 1.758986 22.254056 22.478857 22.497545 22.546541 22.562666 22.616374 22.630864 22.665214 22.713022 22.774139 31.434907 31.520033 41.523830 41.556208</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="160">29.115413 29.117284 22.044944 22.048099 15.956132 15.953515 15.959722 15.951765 15.955267 15.952311 15.956611 15.954883 15.956215 15.956565 2.450407 1.951293 2.804117 1.645856 1.880482 1.755228 1.553142 1.678677 1.679885 1.569369 1.608479 1.584990 1.439780 1.641054 1.729297 1.571345 1.147189 1.394802 1.168325 1.346528 1.636670 1.973694 1.408299 1.499079 1.275609 1.452991 1.119530 1.449526 1.214365 2.116854 1.376867 1.999727 2.244814 1.365796 2.483783 1.470358 1.988763 1.716676 1.622528 2.079708 1.530879 2.242811 1.198286 1.357953 1.267543 1.882977 1.539963 1.240543 1.747994 1.376888 1.419846 1.105969 1.759733 1.511710 1.191522 1.097089 1.599190 1.749213 2.120146 1.178732 1.121717 1.713042 1.541383 1.158253 1.461402 1.562714 1.467600 1.903778 1.807122 1.251713 1.385528 2.569901 1.689458 1.700532 1.359655 2.472697 1.899795 1.543494 1.707914 1.867023 1.471409 2.428788 2.309705 2.187370 2.520991 1.548779 1.559388 2.696142 2.485782 2.074628 1.932993 2.174658 1.913690 2.359232 1.913111 2.694363 2.472451 2.629210 2.214284 2.526594 2.649281 2.705073 2.399737 2.362801 2.925301 2.743607 2.728545 2.919580 2.841887 2.876954 2.916826 3.014179 2.942031 2.910638 2.727393 2.782524 2.460043 2.799460 2.645549 2.602055 2.603376 2.837719 2.979478 2.754443 3.047836 2.819923 2.761528 3.823706 2.942862 3.998772 5.081490 5.369200 57.414162 57.408170 57.406305 57.410245 57.400914 57.390629 57.391353 57.397078 57.392113 57.381536 80.091320 80.045699 105.849144 105.840965</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.431338707704D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT722.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T12:23:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N 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="24">-0.233116 -0.256268 -0.412513 0.041160 0.108176 0.298499 -0.132466 -0.352578 -0.391185 -0.237848 0.223520 -0.198035 -0.218925 -0.681196 0.284524 0.332757 0.242168 0.236519 0.235460 0.220476 0.220464 0.209936 0.230245 0.230224</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="45">-9.96054 -9.95120 -9.94721 -9.92544 -9.92514 -9.92052 -9.91485 -9.91315 -9.89014 -1.00119 -0.97563 -0.92168 -0.79062 -0.77342 -0.70425 -0.70010 -0.68313 -0.62010 -0.58644 -0.56803 -0.55201 -0.50583 -0.49377 -0.46581 -0.45220 -0.43160 -0.41866 -0.41054 -0.39932 -0.39475 -0.39058 -0.36730 -0.34980 -0.34536 -0.33416 -0.31923 -0.31557 -0.31493 -0.29477 -0.26788 -0.25451 -0.24925 -0.22992 -0.22372 -0.21058</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.08958 -0.04751 -0.02906 0.04268 0.04663 0.05993 0.09105 0.09772 0.11126 0.11146 0.11246 0.12674 0.14245 0.15362 0.16058 0.16825 0.17069 0.17705 0.19332 0.19511 0.20206 0.20805 0.22749 0.22937 0.25131 0.25836 0.26651 0.27025 0.27591 0.27923 0.28979 0.29806 0.31065 0.31276 0.32371 0.32431 0.34739 0.35581 0.36484 0.36975 0.37411 0.38551 0.38619 0.39584 0.41808 0.41907 0.42750 0.44286 0.45781 0.46096 0.48695 0.48900 0.49842 0.51081 0.52048 0.53686 0.54654 0.58694 0.59388 0.60052 0.62049 0.67528 0.68224 0.68958 0.73009 0.73176 0.75499 0.78310 0.81083 0.84282 0.85026 0.87060 0.88295 0.90235 0.92821 0.94478 0.97740 0.98445 1.02387 1.05570 1.06940 1.07559 1.08509 1.08935 1.12870 1.14524 1.17920 1.20960 1.25106 1.26862 1.29588 1.38604 1.44851 1.48599 1.67752 1.75899 22.25406 22.47886 22.49755 22.54654 22.56267 22.61637 22.63086 22.66521 22.71302 22.77414 31.43491 31.52003 41.52383 41.55621</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="160">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="160">-18.79752 -18.75324 -14.08338 -14.04852 -10.02712 -9.96054 -9.95120 -9.94721 -9.92544 -9.92514 -9.92052 -9.91485 -9.91315 -9.89014 -1.00119 -0.97563 -0.92168 -0.79062 -0.77342 -0.70425 -0.70010 -0.68313 -0.62010 -0.58644 -0.56803 -0.55201 -0.50583 -0.49377 -0.46581 -0.45220 -0.43160 -0.41866 -0.41054 -0.39932 -0.39475 -0.39058 -0.36730 -0.34980 -0.34536 -0.33416 -0.31923 -0.31557 -0.31493 -0.29477 -0.26788 -0.25451 -0.24925 -0.22992 -0.22372 -0.21058 -0.08958 -0.04751 -0.02906 0.04268 0.04663 0.05993 0.09105 0.09772 0.11126 0.11146 0.11246 0.12674 0.14245 0.15362 0.16058 0.16825 0.17069 0.17705 0.19332 0.19511 0.20206 0.20805 0.22749 0.22937 0.25131 0.25836 0.26651 0.27025 0.27591 0.27923 0.28979 0.29806 0.31065 0.31276 0.32371 0.32431 0.34739 0.35581 0.36484 0.36975 0.37411 0.38551 0.38619 0.39584 0.41808 0.41907 0.42750 0.44286 0.45781 0.46096 0.48695 0.48900 0.49842 0.51081 0.52048 0.53686 0.54654 0.58694 0.59388 0.60052 0.62049 0.67528 0.68224 0.68958 0.73009 0.73176 0.75499 0.78310 0.81083 0.84282 0.85026 0.87060 0.88295 0.90235 0.92821 0.94478 0.97740 0.98445 1.02387 1.05570 1.06940 1.07559 1.08509 1.08935 1.12870 1.14524 1.17920 1.20960 1.25106 1.26862 1.29588 1.38604 1.44851 1.48599 1.67752 1.75899 22.25406 22.47886 22.49755 22.54654 22.56267 22.61637 22.63086 22.66521 22.71302 22.77414 31.43491 31.52003 41.52383 41.55621</array>
                        <matrix cols="160"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="160">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">1.13242 0.85923 0.95395 0.90264 0.97056 1.18419 1.25529 0.14789 0.37970 0.46216 1.13253 0.85917 0.97343 0.86741 1.31030 1.04112 1.02373 0.45660 0.21204 0.39097 1.15921 0.83104 0.83437 0.73873 0.91887 1.01106 1.15104 0.13606 0.21344 0.44015 1.16011 0.82991 0.91609 0.82255 0.91780 1.01620 0.86565 0.06621 0.12145 0.27222 1.17430 0.81386 0.75391 0.44945 0.89320 0.92651 0.81039 -0.07900 -0.07278 0.23234 1.17433 0.81395 0.76291 0.31179 0.93059 0.84185 0.82425 -0.14851 -0.02952 0.20461 1.17427 0.81385 0.75705 0.45677 0.91590 0.84385 0.85165 0.00601 0.04728 0.24379 1.17439 0.81402 0.75444 0.56212 0.92996 0.93609 0.74152 0.06361 0.14506 0.21966 1.17433 0.81416 0.74671 0.53919 0.90029 0.93791 0.79282 0.07370 0.14003 0.25343 1.17441 0.81416 0.75381 0.53179 0.91491 0.92797 0.76185 -0.00384 0.10828 0.25361 1.17457 0.81386 0.80065 0.22092 0.85288 0.86482 0.74504 0.06003 0.07123 0.16684 1.17443 0.81417 0.75734 0.52461 0.94043 0.90452 0.75030 0.13205 -0.05033 0.24599 1.17444 0.81422 0.75075 0.59936 0.72209 0.87490 0.97730 0.02008 0.09173 0.19671 1.17422 0.81436 0.72629 0.68176 0.88506 0.89852 0.93707 0.15291 0.16573 0.23518 0.50944 0.20421 0.49019 0.17713 0.51363 0.24812 0.51503 0.25542 0.51525 0.25600 0.51297 0.25909 0.51299 0.25914 0.50750 0.28494 0.50857 0.25901 0.50857 0.25900</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N 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="24">-0.248023 -0.267290 -0.433982 0.011804 0.097824 0.313758 -0.110422 -0.340876 -0.372578 -0.236941 0.229152 -0.193511 -0.221579 -0.671108 0.286349 0.332677 0.238249 0.229554 0.228749 0.227935 0.227865 0.207556 0.232418 0.232422</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.78860905e-01 -7.40102118e-01 -1.67159943e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7255 -1.8812 -0.0042</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5527</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.2646 -75.7940 -83.7412</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7585 0.0008 0.0035</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0020 -2.5274 -10.4746 5.7585 0.0008 0.0035</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.2203 -25.6521 -0.2571 -44.5357 8.2135 -0.1691 7.9559 2.0089 -0.1119 0.0206</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3239.6138 -645.7765 -98.4080 40.9062 -0.1305 23.2601 0.0064 -0.4163 0.0746 -709.8005 -678.6718 -149.2402 0.0103 -0.1645 2.4363</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">-646.1924726</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.898E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.099E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.6666669,-1.879048,-7.7876188,4.281276,0.0006305,0.0025967</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6788609 -0.7401021 -0.0016716</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.71218253"
                        y3="-0.23401642"
                        z3="0.00306366">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000030890 0.000033527 0.000210307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000032930 0.000019226 0.000287997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000169805 0.000046476 -0.000033097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000054419 -0.000099991 0.000084658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000033280 0.000046469 0.000041396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000055541 -0.000025521 -0.000003801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000079211 0.000042774 0.000161275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000125483 -0.000080452 0.000006113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000032139 0.000007941 -0.000002299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000074213 0.000002111 0.000000196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000157755 -0.000047849 -0.000747607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012064 0.000019912 0.000001817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000076135 0.000046715 0.000012588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000041830 0.000087063 0.000008829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000049342 0.000039010 -0.000005113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009598 0.000001592 -0.000012920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000794 -0.000016702 -0.000001761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000023671 0.000018564 -0.000001522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012463 -0.000023578 -0.000000400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007482 -0.000022296 -0.000012341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000027879 -0.000017648 0.000009086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001591 0.000001150 -0.000002215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001697 -0.000039497 0.000005808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002368 -0.000038999 -0.000006997</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.51077603"
                        y3="1.76854957"
                        z3="0.00235055"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.97237754"
                        y3="-2.0863616"
                        z3="0.00186949"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.35672668"
                        y3="-1.69733587"
                        z3="0.00343257"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.03939644"
                        y3="0.16464941"
                        z3="0.00166453"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8623283"
                        y3="-1.01119426"
                        z3="0.00063344"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.32219947"
                        y3="-0.32894707"
                        z3="0.00363708"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.64516727"
                        y3="1.44862943"
                        z3="0.00084313"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.27545041"
                        y3="-0.95275242"
                        z3="-0.00122692"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.04989391"
                        y3="1.51446559"
                        z3="-0.00104129"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53639974"
                        y3="0.5074441"
                        z3="0.00547777"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.85248635"
                        y3="0.33062182"
                        z3="-0.0020641"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.97636924"
                        y3="0.5646135"
                        z3="0.00059261"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.12345645"
                        y3="-0.43984246"
                        z3="-0.00178671"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.01952446"
                        y3="2.34492649"
                        z3="0.00172971"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.17989453"
                        y3="-3.08251651"
                        z3="0.00169008"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.89528029"
                        y3="-1.8550048"
                        z3="-0.00198441"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.54706869"
                        y3="2.49040324"
                        z3="-0.00170833"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.94387813"
                        y3="0.42692646"
                        z3="-0.00350512"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9764574"
                        y3="1.21423512"
                        z3="-0.89372431"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.97998255"
                        y3="1.21405617"
                        z3="0.89503249"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.09046576"
                        y3="0.0957752"
                        z3="-0.00361983"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.08292202"
                        y3="-1.08461591"
                        z3="0.89245501"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.07940846"
                        y3="-1.08440879"
                        z3="-0.89601109"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6,11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,12,8,9,5,6,7,11,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s5;s6;s8;s1s2s7;s9s10;s1;s13;s8;s3;s9;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078251</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.71218"
                        y3="-0.23402"
                        z3="0.00306"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.51078"
                        y3="1.76855"
                        z3="0.00235"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.97238"
                        y3="-2.08636"
                        z3="0.00187"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.35673"
                        y3="-1.69734"
                        z3="0.00343"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0394"
                        y3="0.16465"
                        z3="0.00167"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.86233"
                        y3="-1.01119"
                        z3="0.00063"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3222"
                        y3="-0.32895"
                        z3="0.00364"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.64517"
                        y3="1.44863"
                        z3="0.00084"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.27545"
                        y3="-0.95275"
                        z3="-0.00123"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.04989"
                        y3="1.51447"
                        z3="-0.00104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5364"
                        y3="0.50744"
                        z3="0.00548"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.85249"
                        y3="0.33062"
                        z3="-0.00206"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.97637"
                        y3="0.56461"
                        z3="0.00059"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.12346"
                        y3="-0.43984"
                        z3="-0.00179"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.01952"
                        y3="2.34493"
                        z3="0.00173"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.1799"
                        y3="-3.08252"
                        z3="0.00169"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.89528"
                        y3="-1.85501"
                        z3="-0.00198"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.54707"
                        y3="2.4904"
                        z3="-0.00171"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.94388"
                        y3="0.42693"
                        z3="-0.00351"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.97646"
                        y3="1.21424"
                        z3="-0.89372"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.97998"
                        y3="1.21406"
                        z3="0.89503"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.09047"
                        y3="0.09578"
                        z3="-0.00362"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.08292"
                        y3="-1.08462"
                        z3="0.89246"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.07941"
                        y3="-1.08441"
                        z3="-0.89601"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6,11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,12,8,9,5,6,7,11,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s5;s6;s8;s1s2s7;s9s10;s1;s13;s8;s3;s9;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9330.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=000078251-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000078251</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 14 14 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="24">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 2 2 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="24">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">0.000748 0.000110 0.009839 0.002889</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.057775e-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">826.9578433180</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.712183"
                                 y3="-0.234016"
                                 z3="0.003064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.510776"
                                 y3="1.76855"
                                 z3="0.002351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.972378"
                                 y3="-2.086362"
                                 z3="0.001869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.356727"
                                 y3="-1.697336"
                                 z3="0.003433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.039396"
                                 y3="0.164649"
                                 z3="0.001665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.862328"
                                 y3="-1.011194"
                                 z3="0.000633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.322199"
                                 y3="-0.328947"
                                 z3="0.003637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.645167"
                                 y3="1.448629"
                                 z3="0.000843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.27545"
                                 y3="-0.952752"
                                 z3="-0.001227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.049894"
                                 y3="1.514466"
                                 z3="-0.001041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5364"
                                 y3="0.507444"
                                 z3="0.005478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.852486"
                                 y3="0.330622"
                                 z3="-0.002064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.976369"
                                 y3="0.564613"
                                 z3="0.000593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.123456"
                                 y3="-0.439842"
                                 z3="-0.001787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.019524"
                                 y3="2.344926"
                                 z3="0.00173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.179895"
                                 y3="-3.082517"
                                 z3="0.00169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.89528"
                                 y3="-1.855005"
                                 z3="-0.001984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.547069"
                                 y3="2.490403"
                                 z3="-0.001708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.943878"
                                 y3="0.426926"
                                 z3="-0.003505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.976457"
                                 y3="1.214235"
                                 z3="-0.893724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.979983"
                                 y3="1.214056"
                                 z3="0.895032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.090466"
                                 y3="0.095775"
                                 z3="-0.00362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.082922"
                                 y3="-1.084616"
                                 z3="0.892455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.079408"
                                 y3="-1.084409"
                                 z3="-0.896011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6,11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,12,8,9,5,6,7,11,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s5;s6;s8;s1s2s7;s9s10;s1;s13;s8;s3;s9;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.335305 0.000000 4.123976 4.585455 0.000000 2.772991 3.652971 1.384870 0.000000 3.772702 3.012619 2.252008 2.327262 0.000000 4.640061 4.370905 1.395707 2.322715 1.435209 0.000000 2.391869 2.410853 2.182760 1.368825 1.448303 2.288587 0.000000 4.670953 3.172117 3.598445 3.728898 1.419706 2.469390 2.651474 0.000000 6.030618 5.505766 2.566948 3.707713 2.499706 1.414331 3.651333 2.902492 0.000000 6.021523 4.567744 4.157168 4.681961 2.421594 2.790927 3.843072 1.406270 2.477507 0.000000 1.390048 1.261370 3.608574 2.500537 2.598509 3.722585 1.474394 3.317864 5.028530 4.695554 0.000000 6.588909 5.552678 3.759900 4.672271 2.817984 2.400251 4.226471 2.474309 1.407132 1.430259 5.391791 0.000000 1.495320 2.743832 5.614069 4.268282 5.031687 6.047607 3.761837 5.690620 7.408865 7.090176 2.440644 7.832351 0.000000 2.420047 4.234202 6.314288 4.929810 6.192428 7.009110 4.802541 7.027132 8.414553 8.403747 3.710037 9.008948 1.524711 0.000000 4.536142 2.595116 4.431539 4.270123 2.180368 3.460327 2.991625 1.093059 3.995484 2.193644 3.147873 3.476077 5.303627 6.744713 0.000000 4.823094 5.547302 1.017540 2.068801 3.250204 2.180847 3.136628 4.554971 2.987852 4.962777 4.501788 4.335006 6.315744 6.834909 5.429812 0.000000 6.803396 6.508119 2.932047 4.254933 3.497869 2.201117 4.485088 3.997126 1.094646 3.473905 5.923206 2.186046 8.235133 9.129090 5.090128 2.979952 0.000000 6.826472 5.109098 5.251269 5.725103 3.420171 3.885813 4.787483 2.168532 3.453852 1.095279 5.456541 2.181269 7.766002 9.152286 2.531730 6.054830 4.359337 0.000000 7.684540 6.592613 4.699942 5.710425 3.913285 3.400611 5.320053 3.453316 2.164987 2.184016 6.480784 1.095634 8.921311 10.104578 4.367986 5.146240 2.511328 2.491790 0.000000 2.121332 2.681380 6.015563 4.731235 5.202128 6.312196 4.066973 5.697179 7.621190 7.089191 2.694809 7.928946 1.105356 2.201620 5.200012 6.771396 8.495862 7.682951 8.999151 0.000000 2.121282 2.683529 6.018005 4.732773 5.205144 6.315401 4.068762 5.700606 7.624936 7.093121 2.694755 7.933020 1.105355 2.201634 5.203069 6.773695 8.499620 7.686984 9.003457 1.788759 0.000000 3.394349 4.875630 7.392261 6.007584 7.130197 8.029466 5.783887 7.853041 9.424426 9.249804 4.572644 9.945725 2.165464 1.105440 7.457256 7.934716 10.174511 9.930575 11.039312 2.551915 2.551914 0.000000 2.671131 4.657582 6.201878 4.847959 6.311652 7.002659 4.901583 7.244272 8.407047 8.584652 3.987380 9.090906 2.177116 1.103198 7.056557 6.633849 9.055475 9.383871 10.179598 3.114389 2.549583 1.792043 0.000000 2.671190 4.656347 6.199533 4.846483 6.309178 6.999788 4.900115 7.241584 8.403667 8.581414 3.987428 9.087364 2.177124 1.103197 7.054307 6.631529 9.051968 9.380574 10.175803 2.549563 3.114404 1.792048 1.788469 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.544795"
                                 y3="0.234185"
                                 z3="-0.001414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.365171"
                                 y3="-1.78129"
                                 z3="-0.001246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.159634"
                                 y3="2.046472"
                                 z3="-0.000668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.173611"
                                 y3="1.67188"
                                 z3="-0.002027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.202242"
                                 y3="-0.205133"
                                 z3="-0.000823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.037874"
                                 y3="0.961718"
                                 z3="0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.153922"
                                 y3="0.303197"
                                 z3="-0.002448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.794056"
                                 y3="-1.495606"
                                 z3="-0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.45028"
                                 y3="0.887957"
                                 z3="0.001795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.197987"
                                 y3="-1.57667"
                                 z3="0.001276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.37712"
                                 y3="-0.51998"
                                 z3="-0.004175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.013367"
                                 y3="-0.401598"
                                 z3="0.002321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.817565"
                                 y3="-0.550691"
                                 z3="0.001187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.953693"
                                 y3="0.466142"
                                 z3="0.003949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.158731"
                                 y3="-2.385067"
                                 z3="-0.001218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.37794"
                                 y3="3.040318"
                                 z3="-0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.079856"
                                 y3="1.783437"
                                 z3="0.002567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.684551"
                                 y3="-2.55794"
                                 z3="0.001695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.103651"
                                 y3="-0.50973"
                                 z3="0.00353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.82452"
                                 y3="-1.200413"
                                 z3="0.895404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.828397"
                                 y3="-1.199918"
                                 z3="-0.893351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.926453"
                                 y3="-0.058959"
                                 z3="0.005893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.906347"
                                 y3="1.110577"
                                 z3="-0.890202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.902483"
                                 y3="1.110054"
                                 z3="0.898263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6,11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,12,8,9,5,6,7,11,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s5;s6;s8;s1s2s7;s9s10;s1;s13;s8;s3;s9;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8485809 0.3646340 0.3057479</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= 5460 NPrTT= 28290 LenC2= 4958 LenP2D= 16917.</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= 160 RedAO= T EigKep= 6.61D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24.</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">-645.935060603029</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.782538827193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152521775836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.071366173815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288827346622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.075783296147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004417122332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.152565854329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076782558182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.191650048599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039084194270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192145323576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000495274977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192367787653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222464078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192389051008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021263355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192390367860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001316851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192465514846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075146987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192465265860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000248986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192465713613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000447752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192465771680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192465810962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192465812402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192465812541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192465812566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.192465812581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-646.192465813</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.431339065051e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.161749030767e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.045464815132e+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=85138102.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97902 IEndB=       97902 NGot=  4160749568 MDV=  4077698027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4077698027 LenY=  4077671986</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=  12880 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 4160749164 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=85047457.</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= 12880 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 3.91D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.96D+02 2.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 1.23D+00 1.18D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 5.34D-04 2.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 8.68D-08 4.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 6.74D-12 2.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.48D-15 4.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 358 with 75 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 130.27 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">195.602 3.647 134.213 -0.058 -0.003 61.003</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">334.473 11.355 330.105 -0.182 -0.047 92.667</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">PT673.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T12:25:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.79752 -18.75324 -14.08338 -14.04852 -10.02712 -9.96054 -9.95120 -9.94720 -9.92544 -9.92514 -9.92052 -9.91485 -9.91314 -9.89014 -1.00119 -0.97563 -0.92168 -0.79061 -0.77342 -0.70425 -0.70010 -0.68313 -0.62010 -0.58644 -0.56803 -0.55201 -0.50583 -0.49377 -0.46581 -0.45220 -0.43160 -0.41865 -0.41054 -0.39932 -0.39475 -0.39058 -0.36730 -0.34980 -0.34536 -0.33416 -0.31923 -0.31557 -0.31493 -0.29477 -0.26788 -0.25451 -0.24925 -0.22992 -0.22372 -0.21058</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.08958 -0.04751 -0.02906 0.04268 0.04663 0.05993 0.09105 0.09772 0.11126 0.11147 0.11246 0.12674 0.14245 0.15362 0.16058 0.16825 0.17069 0.17705 0.19332 0.19511 0.20206 0.20805 0.22750 0.22937 0.25131 0.25835 0.26651 0.27024 0.27591 0.27923 0.28979 0.29806 0.31065 0.31276 0.32371 0.32431 0.34739 0.35581 0.36484 0.36975 0.37411 0.38551 0.38620 0.39584 0.41807 0.41907 0.42750 0.44286 0.45781 0.46096 0.48695 0.48900 0.49843 0.51082 0.52049 0.53686 0.54654 0.58694 0.59389 0.60052 0.62049 0.67528 0.68224 0.68958 0.73009 0.73176 0.75500 0.78310 0.81084 0.84282 0.85026 0.87060 0.88295 0.90236 0.92821 0.94478 0.97740 0.98444 1.02387 1.05570 1.06939 1.07560 1.08509 1.08935 1.12870 1.14525 1.17920 1.20960 1.25106 1.26862 1.29588 1.38604 1.44851 1.48600 1.67751 1.75898 22.25406 22.47886 22.49755 22.54654 22.56267 22.61638 22.63087 22.66521 22.71302 22.77414 31.43491 31.52003 41.52383 41.55621</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N 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="24">-0.248022 -0.267289 -0.433974 0.011810 0.097888 0.313749 -0.110440 -0.340937 -0.372574 -0.236942 0.229151 -0.193515 -0.221581 -0.671102 0.286358 0.332676 0.238248 0.229553 0.228750 0.227935 0.227866 0.207555 0.232416 0.232420</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.248022 -0.267289 -0.101298 0.011810 0.097888 0.313749 -0.110440 -0.054579 -0.134326 -0.007388 0.229151 0.035235 0.234220 0.001289</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.86825925e-01 7.32702050e-01 1.64970676e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.95601848e+02 3.64680981e+00 1.34213430e+02 -5.77887325e-02 -3.22431728e-03 6.10034049e+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">-2.6577 -1.7562 -0.0006 -0.0006 -0.0004 8.9263 30.3959 66.3577 87.0716</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">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="66">30.3530 66.3566 87.0668 90.2561 151.3842 188.1424 215.6640 245.9282 290.3084 313.1314 370.0588 395.1294 428.8270 498.9794 566.5487 572.1564 588.1056 632.6888 647.3658 720.3557 759.8985 760.4884 784.3818 786.6136 798.7981 826.8070 867.0191 893.1926 956.3347 993.6906 1001.2206 1006.7755 1031.6133 1092.0897 1113.0982 1117.8410 1134.9077 1163.8666 1193.7716 1247.5508 1247.7985 1266.7814 1342.3333 1346.4389 1382.1729 1400.4929 1419.1753 1429.7745 1461.8109 1462.5065 1473.4522 1485.6056 1489.0532 1588.6205 1599.6979 1631.3561 2996.4831 3007.6509 3065.9671 3092.7345 3109.4018 3134.2190 3148.8497 3164.6156 3184.0715 3614.6281</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">3.5134 3.2173 4.3428 3.4153 3.0878 5.0943 5.3954 1.2754 5.5852 5.3732 3.8390 6.1563 3.0204 6.5113 4.0863 7.4467 2.1333 6.9434 1.8719 5.0860 1.5112 5.9816 3.6895 7.3960 1.1179 4.1136 1.4363 5.7544 1.3678 1.3117 3.5708 2.1431 3.3073 5.9973 2.2209 1.6640 1.4623 1.1878 3.5448 1.8266 1.1359 2.7069 2.1260 1.4788 2.6722 1.3001 6.2755 2.0644 3.8406 1.0399 1.0823 1.3968 1.9439 6.4079 11.6263 7.4136 1.0361 1.0579 1.1067 1.0984 1.1022 1.0860 1.0910 1.0977 1.0972 1.0820</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0019 0.0083 0.0194 0.0164 0.0417 0.1062 0.1479 0.0454 0.2773 0.3104 0.3097 0.5663 0.3273 0.9552 0.7728 1.4363 0.4347 1.6376 0.4622 1.5550 0.5141 2.0382 1.3374 2.6963 0.4203 1.6568 0.6361 2.7048 0.7370 0.7631 2.1090 1.2799 2.0738 4.2143 1.6212 1.2251 1.1097 0.9480 2.9763 1.6750 1.0420 2.5593 2.2570 1.5795 3.0077 1.5024 7.4468 2.4864 4.8354 1.3105 1.3845 1.8163 2.5395 9.5280 17.5294 11.6245 5.4813 5.6385 6.1296 6.1902 6.2789 6.2852 6.3733 6.4771 6.5540 8.3289</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.1550 2.3872 2.6637 2.1295 1.6112 3.9645 1.5828 0.9116 11.0763 0.0044 9.5484 0.8533 7.7950 0.6775 0.8385 0.1127 18.8968 2.5048 100.4399 3.0763 87.5045 8.9149 16.6544 3.6339 2.4907 1.9693 0.9672 2.3342 3.3125 0.3522 73.5875 12.9244 185.0863 241.9910 8.2104 22.4024 5.6624 40.9064 194.2187 8.8163 0.0056 15.7033 30.3434 34.0522 10.3479 46.9219 46.8378 34.2946 71.7872 11.5969 1.0054 4.4902 15.3600 14.0880 155.0112 5.8077 23.6764 21.7155 11.2336 30.9236 42.5016 2.1144 15.4053 20.9109 7.9092 84.4647</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                             units="nonsi:hartree">-646.047157</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                        <array dataType="xsd:double" id="a1.37" size="3">0.000037784 0.000095736 0.000008919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000066755 0.000048857 -0.000005236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000010143 0.000002438 -0.000012961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000065 -0.000016540 -0.000001757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000025382 0.000019040 -0.000001456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000011766 -0.000025851 -0.000000432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000003900 -0.000019454 -0.000013068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000024435 -0.000014738 0.000010282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000001982 0.000000460 -0.000002210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000001293 -0.000039441 0.000006622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000000492 -0.000038603 -0.000008016</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.510776"
                        y3="1.76855"
                        z3="0.002351"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.972378"
                        y3="-2.086362"
                        z3="0.001869"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.356727"
                        y3="-1.697336"
                        z3="0.003433"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.039396"
                        y3="0.164649"
                        z3="0.001665"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.862328"
                        y3="-1.011194"
                        z3="0.000633"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.322199"
                        y3="-0.328947"
                        z3="0.003637"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.645167"
                        y3="1.448629"
                        z3="0.000843"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.27545"
                        y3="-0.952752"
                        z3="-0.001227"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.049894"
                        y3="1.514466"
                        z3="-0.001041"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5364"
                        y3="0.507444"
                        z3="0.005478"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.852486"
                        y3="0.330622"
                        z3="-0.002064"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.976369"
                        y3="0.564613"
                        z3="0.000593"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.123456"
                        y3="-0.439842"
                        z3="-0.001787"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.019524"
                        y3="2.344926"
                        z3="0.00173"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.179895"
                        y3="-3.082517"
                        z3="0.00169"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.89528"
                        y3="-1.855005"
                        z3="-0.001984"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.547069"
                        y3="2.490403"
                        z3="-0.001708"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.943878"
                        y3="0.426926"
                        z3="-0.003505"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.976457"
                        y3="1.214235"
                        z3="-0.893724"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.979983"
                        y3="1.214056"
                        z3="0.895032"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.090466"
                        y3="0.095775"
                        z3="-0.00362"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.082922"
                        y3="-1.084616"
                        z3="0.892455"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.079408"
                        y3="-1.084409"
                        z3="-0.896011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6,11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,12,8,9,5,6,7,11,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s5;s6;s8;s1s2s7;s9s10;s1;s13;s8;s3;s9;s10;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
