<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295576</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.59723"
                        y3="0.01705"
                        z3="0.40141"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.39719"
                        y3="0.84723"
                        z3="-0.12624"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.56543"
                        y3="-2.27155"
                        z3="-1.23974"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.25235"
                        y3="0.17218"
                        z3="0.23997"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.50359"
                        y3="0.63326"
                        z3="0.1882"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.64807"
                        y3="0.89119"
                        z3="1.30056"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.49796"
                        y3="-0.30082"
                        z3="-0.84385"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.28463"
                        y3="1.12074"
                        z3="1.26066"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.12241"
                        y3="-0.06706"
                        z3="-0.85659"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.34666"
                        y3="-0.73134"
                        z3="-0.61763"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.93571"
                        y3="0.90389"
                        z3="0.20441"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.76307"
                        y3="-0.70397"
                        z3="-0.0829"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.92174"
                        y3="0.09311"
                        z3="-0.25067"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.29394"
                        y3="0.50726"
                        z3="-0.18276"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.71982"
                        y3="-1.21302"
                        z3="-0.80077"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.26855"
                        y3="1.24602"
                        z3="2.1220"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.9571"
                        y3="-0.84405"
                        z3="-1.66397"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.19208"
                        y3="1.67414"
                        z3="2.0723"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.4641"
                        y3="-0.42418"
                        z3="-1.70651"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.92733"
                        y3="-1.75044"
                        z3="-0.67606"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.23879"
                        y3="-0.20418"
                        z3="-1.58075"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.2165"
                        y3="1.87127"
                        z3="0.65253"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.45373"
                        y3="-1.22754"
                        z3="-0.7547"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.12559"
                        y3="0.32667"
                        z3="0.04119"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.82765"
                        y3="-1.17834"
                        z3="0.90706"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <formula concise="C12H10N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</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/C12H10N2O/c1-2-15-12-5-3-10(4-6-12)7-11(8-13)9-14/h3-7H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,11,14,15,5,13,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1/rA:25ON1N1C3C3C3C3C3C3CC3CC3C2C2HHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s5;s10;s11;s2s13;s3s13;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;/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-18558.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=000295576.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295576</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">4 10 14 15 6 7 8 9 11 8 16 9 17 18 19 12 20 21 13 22 23 24 25 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.3634 1.4698 1.1558 1.1563 1.4167 1.4027 1.4174 1.405 1.4576 1.3832 1.0889 1.3953 1.0856 1.0919 1.0927 1.5142 1.1035 1.1032 1.3553 1.1025 1.0966 1.0996 1.0996 1.4349 1.4316</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="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">4 1 1 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 12 12 20 5 5 13 10 10 10 23 23 24 11 11 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">10 6 7 7 9 11 11 8 16 16 9 17 17 6 18 18 7 19 19 12 20 21 20 21 21 13 22 22 23 24 25 24 25 25 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">118.6079 112.9453 125.7073 121.3462 119.0986 118.3015 122.5895 118.8867 119.15 121.9633 118.7348 121.6685 119.5962 120.8571 119.6002 119.5384 121.0623 120.1449 118.7842 102.8803 108.2514 108.1865 113.0059 113.0235 110.9707 126.8733 114.6884 118.4324 111.3574 111.4192 111.4106 108.0004 107.9728 106.462 120.4769 124.9069 114.6072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">2 3 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">14 15 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">22 1 22 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6615</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4026</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.076</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3562</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">10 10 4 4 4 1 1 7 7 1 1 6 6 9 9 11 11 8 8 11 11 8 8 9 9 4 4 16 16 4 4 17 17 1 1 1 20 20 20 21 21 21 5 5 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">4 4 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">6 7 12 20 21 8 16 8 16 9 17 9 17 6 18 6 18 7 19 7 19 13 22 13 22 5 18 5 18 5 19 5 19 23 24 25 23 24 25 23 24 25 14 15 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">178.993 -1.4018 -179.1132 -59.2745 61.0571 179.9444 -0.0839 0.3198 -179.7085 179.5646 -0.1699 -0.8611 179.4043 -1.3243 179.4344 179.8162 0.5749 0.7668 -178.1568 179.5749 0.6513 -145.4212 33.6789 35.7616 -145.1383 0.7848 -179.9734 -179.1861 0.0557 0.3037 179.2416 -179.9561 -1.0182 -179.5472 -58.895 59.8417 63.9576 -175.3902 -56.6535 -63.1205 57.5317 176.2684 -179.1613 1.9883 1.7685 -177.0819</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">122</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5407 LenP2D= 18310.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 170 RedAO= T EigKep= 6.84D-04 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 122</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="69">0.00565 0.00599 0.00762 0.01748 0.01879 0.01979 0.02024 0.02041 0.02049 0.02089 0.02093 0.02110 0.02164 0.02174 0.02620 0.03415 0.05474 0.05637 0.05776 0.05810 0.06311 0.06571 0.07318 0.08496 0.10987 0.13457 0.15644 0.15916 0.15987 0.16000 0.16001 0.16027 0.16059 0.16162 0.21925 0.21987 0.22684 0.23286 0.24094 0.24839 0.25050 0.25467 0.28265 0.29437 0.31318 0.33286 0.33321 0.33419 0.33725 0.33815 0.34092 0.34590 0.34656 0.34914 0.35369 0.36346 0.38374 0.40386 0.40549 0.40877 0.41094 0.43982 0.44417 0.45003 0.48675 0.51150 0.53924 1.04081 1.30377</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.73027965D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00103112 0.00000300 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000293 0.00000031 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="112">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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="112">2.62398 2.80718 2.26234 2.26324 2.68702 2.68976 2.71095 2.70087 2.74512 2.64111 2.06654 2.65270 2.06621 2.07236 2.06461 2.88164 2.09422 2.09416 2.63127 2.07723 2.08804 2.08432 2.08429 2.72123 2.71532 2.07112 2.01527 2.17613 2.09179 2.05179 2.04172 2.18967 2.08858 2.07082 2.12378 2.09340 2.11160 2.07818 2.12450 2.07881 2.07988 2.11630 2.10105 2.06583 1.86247 1.90201 1.90182 1.94675 1.94698 1.90262 2.29049 2.00009 1.99261 1.91758 1.93342 1.93332 1.89276 1.89284 1.89288 2.08555 2.17971 2.01793 3.13278 3.16006 3.14033 3.14140 3.14130 -0.00154 3.14000 -1.03879 1.03545 3.14066 -0.00050 0.00025 -3.14091 -3.14088 0.00046 -0.00058 3.14076 -0.00117 3.14030 3.14033 -0.00138 0.00082 -3.14001 -3.14067 0.00168 -3.13646 0.00492 0.00504 -3.13677 0.00065 -3.14083 -3.14139 0.00032 0.00003 3.14088 -3.14131 -0.00046 3.14143 -1.05085 1.05048 1.06594 -3.12634 -1.02500 -1.06637 1.02453 3.12587 -3.14051 0.00013 0.00130 -3.14125</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="112">-0.00003 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00006 0.00041 -0.00012 0.00009 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00003 -0.00004 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="112">-0.00007 -0.00020 -0.00018 -0.00016 -0.00002 0.00001 0.00008 0.00001 -0.00011 -0.00002 -0.00001 -0.00006 -0.00003 0.00001 0.00006 -0.00010 0.00000 0.00001 -0.00009 0.00002 -0.00005 0.00004 0.00004 0.00005 0.00000 0.00011 -0.00009 0.00000 0.00009 -0.00007 0.00020 -0.00013 -0.00010 0.00007 0.00003 -0.00003 -0.00004 0.00008 0.00008 -0.00005 -0.00003 0.00004 -0.00012 0.00008 -0.00024 0.00004 0.00012 0.00002 -0.00004 0.00010 -0.00011 0.00008 0.00003 -0.00003 0.00003 0.00009 -0.00002 -0.00002 -0.00005 -0.00009 -0.00012 0.00020 0.00485 -0.00175 0.00084 0.00004 -0.00022 0.00000 0.00063 0.00054 0.00076 0.00037 0.00024 0.00017 0.00003 -0.00027 -0.00038 -0.00004 -0.00016 -0.00004 -0.00013 0.00003 -0.00007 0.00016 0.00019 0.00009 0.00011 -0.00035 -0.00049 -0.00028 -0.00041 -0.00013 -0.00003 0.00001 0.00011 -0.00012 -0.00015 -0.00001 -0.00003 0.00022 0.00019 0.00021 0.00031 0.00028 0.00030 0.00020 0.00017 0.00019 -0.00032 0.00057 -0.00019 0.00070</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="112">0.00003 0.00020 0.00015 0.00012 0.00002 -0.00004 -0.00006 0.00000 0.00009 0.00002 0.00001 0.00006 0.00003 -0.00002 -0.00007 0.00007 0.00000 -0.00001 0.00010 -0.00002 0.00004 -0.00004 -0.00004 -0.00006 -0.00001 -0.00021 0.00010 -0.00004 -0.00007 0.00005 -0.00029 0.00024 0.00008 -0.00007 -0.00001 0.00003 0.00004 -0.00007 -0.00006 0.00005 0.00001 -0.00003 0.00016 -0.00013 0.00020 -0.00007 -0.00012 0.00000 0.00007 -0.00007 0.00028 -0.00020 -0.00008 0.00002 -0.00002 -0.00009 0.00003 0.00002 0.00005 0.00000 0.00023 -0.00023 0.00074 0.00038 0.00055 0.00071 0.00033 0.00014 -0.00067 -0.00060 -0.00080 -0.00039 -0.00020 -0.00020 -0.00002 0.00025 0.00039 0.00005 0.00019 -0.00003 0.00005 0.00005 0.00013 -0.00013 -0.00012 -0.00022 -0.00020 0.00026 -0.00017 0.00035 -0.00009 0.00020 0.00011 0.00000 -0.00008 0.00013 0.00011 -0.00001 -0.00003 -0.00034 -0.00030 -0.00031 -0.00037 -0.00034 -0.00035 -0.00032 -0.00029 -0.00030 -0.00082 -0.00016 -0.00039 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="112">-0.00004 0.00000 -0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00010 0.00002 -0.00004 0.00002 -0.00002 -0.00009 0.00011 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00005 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00017 -0.00012 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00012 -0.00002 0.00559 -0.00137 0.00139 0.00075 0.00011 0.00013 -0.00004 -0.00006 -0.00005 -0.00002 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00007 -0.00008 0.00008 0.00007 0.00003 0.00007 -0.00013 -0.00009 -0.00009 -0.00066 0.00007 -0.00050 0.00007 0.00008 0.00001 0.00003 0.00000 -0.00004 -0.00002 -0.00006 -0.00012 -0.00011 -0.00010 -0.00006 -0.00006 -0.00005 -0.00012 -0.00012 -0.00011 -0.00114 0.00041 -0.00058 0.00098</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="112">2.62394 2.80718 2.26230 2.26320 2.68702 2.68973 2.71097 2.70088 2.74511 2.64112 2.06653 2.65270 2.06621 2.07235 2.06460 2.88160 2.09422 2.09416 2.63128 2.07723 2.08804 2.08431 2.08429 2.72122 2.71530 2.07101 2.01528 2.17609 2.09181 2.05177 2.04163 2.18979 2.08856 2.07083 2.12380 2.09340 2.11159 2.07819 2.12451 2.07881 2.07986 2.11631 2.10109 2.06579 1.86243 1.90198 1.90183 1.94677 1.94700 1.90264 2.29065 1.99997 1.99256 1.91757 1.93343 1.93332 1.89276 1.89284 1.89289 2.08545 2.17983 2.01790 3.13837 3.15869 3.14172 3.14215 3.14141 -0.00141 3.13997 -1.03885 1.03540 3.14064 -0.00047 0.00021 -3.14090 -3.14089 0.00047 -0.00058 3.14078 -0.00124 3.14022 3.14041 -0.00131 0.00085 -3.13994 -3.14080 0.00159 -3.13655 0.00426 0.00510 -3.13727 0.00072 -3.14074 -3.14138 0.00035 0.00003 3.14084 -3.14134 -0.00053 3.14131 -1.05097 1.05038 1.06588 -3.12640 -1.02505 -1.06649 1.02441 3.12576 3.14153 0.00054 0.00072 -3.14027</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">0.000410 0.000045 0.006314 0.001031</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">-1.404018e-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 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">4 10 14 15 6 7 8 9 11 8 16 9 17 18 19 12 20 21 13 22 23 24 25 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.3886 1.4855 1.1972 1.1977 1.4219 1.4234 1.4346 1.4292 1.4527 1.3976 1.0936 1.4037 1.0934 1.0966 1.0925 1.5249 1.1082 1.1082 1.3924 1.0992 1.1049 1.103 1.103 1.44 1.4369</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">4 1 1 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 12 12 20 5 5 13 10 10 10 23 23 24 11 11 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">10 6 7 7 9 11 11 8 16 16 9 17 17 6 18 18 7 19 19 12 20 21 20 21 21 13 22 22 23 24 25 24 25 25 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">118.6663 115.4663 124.6828 119.8509 117.5591 116.9819 125.459 119.6669 118.6494 121.6837 119.9433 120.9859 119.0708 121.7246 119.107 119.1684 121.2552 120.3813 118.3635 106.7115 108.9771 108.9663 111.5407 111.5536 109.0119 131.2353 114.5965 114.1682 109.8695 110.7769 110.7713 108.447 108.4518 108.454 119.4929 124.8883 115.6187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">2 3 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">14 15 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">22 1 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4951</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.0581</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9278</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">10 10 4 4 4 1 1 7 7 1 1 6 6 9 9 11 11 8 8 11 11 8 8 9 9 4 4 16 16 4 4 17 17 1 1 1 20 20 20 21 21 21 5 5 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">4 4 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">6 7 12 20 21 8 16 8 16 9 17 9 17 6 18 6 18 7 19 7 19 13 22 13 22 5 18 5 18 5 19 5 19 23 24 25 23 24 25 23 24 25 14 15 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">179.983 -0.0885 179.909 -59.5183 59.3269 179.9464 -0.0289 0.0141 -179.9611 -179.959 0.0266 -0.0334 179.9522 -0.067 179.9262 179.9277 -0.0791 0.0472 -179.9095 -179.9471 0.0962 -179.7057 0.282 0.2886 -179.7238 0.0371 -179.9561 -179.9884 0.0184 0.0017 179.9593 -179.9841 -0.0265 179.9906 -60.2095 60.1883 61.074 -179.126 -58.7283 -61.0986 58.7013 179.099 180.0621 0.0075 0.0744</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.597232"
                                 y3="0.017054"
                                 z3="0.401414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.397185"
                                 y3="0.847225"
                                 z3="-0.126236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.565429"
                                 y3="-2.271549"
                                 z3="-1.239739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.252345"
                                 y3="0.172176"
                                 z3="0.239974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.503593"
                                 y3="0.633259"
                                 z3="0.188197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.648069"
                                 y3="0.891187"
                                 z3="1.300564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.49796"
                                 y3="-0.30082"
                                 z3="-0.843849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.284625"
                                 y3="1.12074"
                                 z3="1.260657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.122408"
                                 y3="-0.067056"
                                 z3="-0.856588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.346661"
                                 y3="-0.731343"
                                 z3="-0.617628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.935712"
                                 y3="0.903889"
                                 z3="0.204414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.763069"
                                 y3="-0.703974"
                                 z3="-0.082904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.921742"
                                 y3="0.093108"
                                 z3="-0.250665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.293944"
                                 y3="0.507257"
                                 z3="-0.182755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.719823"
                                 y3="-1.213017"
                                 z3="-0.800772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.268549"
                                 y3="1.246019"
                                 z3="2.121999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.957102"
                                 y3="-0.844052"
                                 z3="-1.663965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.192081"
                                 y3="1.674138"
                                 z3="2.072301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.464101"
                                 y3="-0.424175"
                                 z3="-1.706506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.927331"
                                 y3="-1.75044"
                                 z3="-0.676055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.238786"
                                 y3="-0.20418"
                                 z3="-1.580748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.2165"
                                 y3="1.87127"
                                 z3="0.652534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.453733"
                                 y3="-1.227544"
                                 z3="-0.754696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.125587"
                                 y3="0.326673"
                                 z3="0.041192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.827652"
                                 y3="-1.178345"
                                 z3="0.907061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O/c1-2-15-12-5-3-10(4-6-12)7-11(8-13)9-14/h3-7H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,11,14,15,5,13,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1/rA:25ON1N1C3C3C3C3C3C3CC3CC3C2C2HHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s5;s10;s11;s2s13;s3s13;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 9.048046 0.000000 6.775653 4.357233 0.000000 1.363395 7.687985 5.601097 0.000000 4.152341 4.908349 3.837718 2.794722 0.000000 2.317718 7.188414 5.848898 1.416678 2.435885 0.000000 2.461436 7.026806 4.533391 1.402674 2.437999 2.458032 0.000000 3.595801 5.855019 5.087476 2.411118 1.417426 1.383209 2.814598 0.000000 3.696491 5.642272 3.497293 2.407553 1.404953 2.810547 1.395332 2.433084 0.000000 1.469758 9.883111 7.108885 2.436799 5.102593 3.687067 2.889918 4.843377 4.282837 0.000000 5.607027 3.477691 3.544789 4.251646 1.457556 3.747692 3.786857 2.468313 2.510840 6.543542 0.000000 2.333516 11.267625 8.553329 3.632777 6.413481 4.625121 4.351175 5.928582 5.728988 1.514229 7.870134 0.000000 6.551947 2.590751 2.587823 5.197899 2.516308 4.891463 4.476697 3.690652 3.107997 7.324211 1.355256 8.722925 0.000000 7.927939 1.155817 3.439003 6.568476 3.810544 6.136380 5.885252 4.839741 4.504226 8.739754 2.422494 10.130181 1.434946 0.000000 6.547023 3.444977 1.156296 5.265393 3.049339 5.284105 4.315513 4.326964 3.065064 7.085249 2.471137 8.528418 1.431556 2.412290 0.000000 2.497232 7.998567 6.858711 2.166892 3.435089 1.088879 3.432604 2.166462 3.898983 3.966619 4.633573 4.568998 5.822187 6.994568 6.282778 0.000000 2.774405 7.701335 4.761408 2.178273 3.415841 3.448911 1.085589 3.900128 2.149810 2.611037 4.658341 4.123683 5.165153 6.564724 4.770206 4.335772 0.000000 4.460570 5.710557 5.671934 3.404193 2.174929 2.143535 3.906485 1.091908 3.421849 5.798468 2.668808 6.764920 3.917509 4.824124 4.793714 2.498090 4.991989 0.000000 4.597003 5.333763 2.836590 3.394628 2.170167 3.903064 2.146876 3.428033 1.092652 4.942008 2.753363 6.441430 2.902939 4.225764 2.555564 4.991430 2.457708 4.330854 0.000000 2.096173 9.695193 6.537983 2.709454 5.105099 4.010019 2.833972 5.026314 4.164590 1.103544 6.495842 2.194733 7.105591 8.539901 6.670010 4.422604 2.383130 6.020860 4.701647 0.000000 2.095114 9.801683 7.119526 2.720776 5.130363 4.026612 2.839804 5.046225 4.181839 1.103240 6.522196 2.194714 7.289078 8.675714 7.074486 4.437933 2.371169 6.041972 4.709709 1.818349 0.000000 6.107426 3.431021 4.567866 4.798719 2.163869 4.039232 4.555694 2.681182 3.391909 7.173701 1.102488 8.417023 2.115418 2.621834 3.446485 4.760875 5.491639 2.480498 3.728946 7.254557 7.139031 0.000000 3.323434 12.047568 9.092332 4.538749 7.263334 5.639816 5.042465 6.901737 6.437608 2.169045 8.708943 1.096561 9.481440 10.901799 9.173683 5.648863 4.603643 7.783220 7.029066 2.581145 2.575971 9.314284 0.000000 2.572587 11.535739 9.161075 3.881416 6.637894 4.685388 4.753102 6.019508 6.082696 2.172100 8.083586 1.099569 9.055048 10.423502 9.017806 4.477912 4.653431 6.771558 6.858732 3.108242 2.544113 8.505876 1.776713 0.000000 2.580587 11.452843 8.731990 3.879656 6.624450 4.680462 4.752049 6.011320 6.074144 2.172055 8.068409 1.099650 8.916772 10.318704 8.716492 4.474464 4.658657 6.762516 6.854609 2.538655 3.108486 8.606586 1.776467 1.761696 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8225942 0.2395318 0.2166734</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.97527 -9.96233 -9.96194 -9.95724 -9.93928 -9.93402 -9.93272 -9.92877 -9.92465 -9.90520 -1.00668 -0.87300 -0.86288 -0.81833 -0.78317 -0.73558 -0.71299 -0.69508 -0.62930 -0.60601 -0.57322 -0.56052 -0.54092 -0.51159 -0.47852 -0.45636 -0.45594 -0.42952 -0.41267 -0.40722 -0.38760 -0.37675 -0.37409 -0.36835 -0.35501 -0.34191 -0.33749 -0.32934 -0.32508 -0.31902 -0.31353 -0.31056 -0.30586 -0.30208 -0.26730 -0.25717 -0.21445</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.11821 -0.06196 -0.03656 -0.03343 -0.00029 0.01138 0.03974 0.06785 0.06854 0.07544 0.07967 0.09452 0.09789 0.10237 0.13075 0.13532 0.14443 0.14540 0.15609 0.16917 0.17018 0.17600 0.17739 0.18512 0.20198 0.21482 0.22953 0.23876 0.24549 0.25613 0.26229 0.26558 0.27443 0.28228 0.28805 0.29252 0.29435 0.30897 0.31733 0.32345 0.33498 0.34311 0.35181 0.35668 0.36813 0.37413 0.38303 0.38963 0.39692 0.40256 0.41854 0.42060 0.42225 0.42684 0.43656 0.46276 0.46938 0.48335 0.49841 0.51168 0.53184 0.54117 0.57237 0.58889 0.60365 0.61458 0.61708 0.62449 0.63917 0.66618 0.67536 0.68866 0.74656 0.77321 0.79410 0.81737 0.85512 0.86158 0.88269 0.90426 0.91911 0.93056 0.95538 0.98819 0.99271 1.01115 1.01850 1.04041 1.05125 1.05381 1.07788 1.09125 1.09868 1.12718 1.16838 1.24587 1.27777 1.29120 1.32251 1.33868 1.36368 1.46555 1.78667 22.23975 22.41535 22.48166 22.52239 22.54718 22.58739 22.61796 22.62885 22.63442 22.70195 22.72098 22.77333 31.47625 31.49663 41.54810</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9417 -8.3922 1.2141</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">244.9762 27.2842 29.3603 15.6307 -37.6912 -2.0021 0.7506 10.7451 25.1696 12.1717</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6283.2549 -600.4873 -391.6734 217.5315 -215.8359 61.8938 -163.0407 -104.2775 -128.0021 -1056.3692 -971.8214 -163.7319 -46.6268 -69.1293 26.9991</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="-2.775372"
                                 y3="-1.626037"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.201602"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                                 x3="-2.879216"
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                                 x3="4.202576"
                                 y3="-0.47092"
                                 z3="-1.552785">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-2.297673"
                                 y3="1.428385"
                                 z3="1.120436">
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                              </property>
                           </atom>
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                                 x3="6.494135"
                                 y3="-1.280957"
                                 z3="-0.828691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.229799"
                                 y3="0.415695"
                                 z3="-0.318562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.088492"
                                 y3="-0.909464"
                                 z3="0.876105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O/c1-2-15-12-5-3-10(4-6-12)7-11(8-13)9-14/h3-7H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,11,14,15,5,13,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1/rA:25ON1N1C3C3C3C3C3C3CC3CC3C2C2HHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s5;s10;s11;s2s13;s3s13;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 9.216920 0.000000 7.219694 4.455066 0.000000 1.388552 7.830775 5.991867 0.000000 4.241454 4.975473 4.016124 2.855794 0.000000 2.376511 7.245918 6.285505 1.421911 2.473846 0.000000 2.490644 7.201279 4.733878 1.423359 2.468840 2.462223 0.000000 3.665962 5.876737 5.450527 2.437705 1.434572 1.397617 2.822212 0.000000 3.748795 5.817434 3.561735 2.447668 1.429239 2.831829 1.403750 2.449073 0.000000 1.485496 10.078610 7.459731 2.472600 5.178629 3.748517 2.914129 4.908795 4.317228 0.000000 5.688356 3.533192 3.622938 4.305564 1.452656 3.764005 3.831661 2.461546 2.561605 6.619631 0.000000 2.415523 11.504351 8.984051 3.726224 6.552993 4.778657 4.406712 6.080671 5.802250 1.524896 8.005116 0.000000 6.754378 2.637166 2.634431 5.369562 2.591437 5.044182 4.599594 3.812683 3.201743 7.502229 1.392411 8.961023 0.000000 8.087397 1.197180 3.498125 6.698903 3.854813 6.207542 6.017294 4.875104 4.627683 8.905830 2.446777 10.345456 1.440012 0.000000 6.876372 3.510476 1.197656 5.553217 3.172972 5.592532 4.473407 4.583315 3.127950 7.351081 2.508427 8.865134 1.436886 2.434663 0.000000 2.560200 8.020147 7.364038 2.169968 3.472594 1.093567 3.444105 2.180534 3.925109 4.044048 4.641789 4.760913 5.981080 7.049031 6.632064 0.000000 2.783916 7.917927 4.871542 2.196335 3.450415 3.459663 1.093389 3.915537 2.158135 2.607657 4.715367 4.124573 5.281681 6.721237 4.877244 4.353904 0.000000 4.532104 5.667637 6.071107 3.428932 2.188877 2.156376 3.918855 1.096644 3.444522 5.869267 2.648557 6.933951 4.034238 4.821468 5.070116 2.506615 5.012180 0.000000 4.633611 5.584939 2.586144 3.427958 2.194505 3.924190 2.149732 3.449921 1.092546 4.951762 2.834751 6.473490 2.969306 4.393681 2.424218 5.017293 2.454053 4.363031 0.000000 2.122622 9.952018 7.111766 2.756322 5.185485 4.079448 2.857668 5.097780 4.198210 1.108215 6.580664 2.189610 7.356194 8.771431 7.091862 4.509109 2.366918 6.099521 4.702583 0.000000 2.122460 9.949712 7.112447 2.754806 5.182711 4.078580 2.853758 5.095964 4.194366 1.108181 6.578057 2.189746 7.354511 8.769226 7.091474 4.509264 2.361341 6.097874 4.697757 1.804536 0.000000 6.154873 3.389823 4.611787 4.820716 2.155865 3.973527 4.623885 2.576211 3.490722 7.247516 1.099222 8.544302 2.097708 2.563664 3.443481 4.655323 5.595496 2.283286 3.904175 7.283847 7.280570 0.000000 3.388037 12.233466 9.392153 4.598574 7.344580 5.763734 5.042554 7.012570 6.443783 2.165999 8.785174 1.104945 9.642056 11.055440 9.403612 5.828211 4.541444 7.917537 6.981344 2.535750 2.536083 9.404016 0.000000 2.668504 11.752699 9.444286 3.991956 6.804196 4.871415 4.824357 6.206154 6.177038 2.176033 8.244140 1.102974 9.263851 10.615740 9.258389 4.709467 4.666496 6.979917 6.912689 3.106188 2.533579 8.707125 1.791294 0.000000 2.668237 11.754200 9.443510 3.992583 6.805862 4.871638 4.826343 6.207141 6.179283 2.175950 8.245764 1.102960 9.264777 10.617126 9.258354 4.708783 4.669107 6.980820 6.915655 2.533478 3.106205 8.709362 1.791336 1.789761 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7446716 0.2297441 0.2035435</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5362 LenP2D= 18086.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 170 RedAO= T EigKep= 5.85D-04 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="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">-646.862440132739</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.928820630979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066380498240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.956548526021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027727895042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.655189288208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.301359237813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.046567348614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.391378060406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.069885742959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023318394345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.070623250306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000737507347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.070650616884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027366578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.070654945725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004328841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.070664270215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009324490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.070661572088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002698127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.070664586306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003014218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.070664636360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.070664663882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.070664669148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.070664669860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.070664669903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.070664669906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-647.070664670</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">6.445548171732e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.166549153504e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.044413616255e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108247740.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107340 IEndB=      107340 NGot=   402653184 MDV=   296905465</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905465 LenY=   296876124</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.98824433e+00 6.08988586e-01 1.26258429e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010795621 -0.000662610 0.002200274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.086618659 0.026423465 0.004496594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010945301 -0.082298313 -0.034080681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001646362 0.006515579 0.011647589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011218043 0.003975886 0.001564587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000582263 -0.000442785 0.000299136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000227186 -0.003190881 -0.005020062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004419717 0.007925109 0.004560553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003022323 -0.007233034 -0.008700562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002337161 0.003816938 0.007187440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021545820 0.016938244 0.010738050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009503144 -0.002776709 -0.001225518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023095340 -0.008890153 -0.008706581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.079779996 -0.023191384 -0.003904785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007758087 0.074856283 0.031216046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002444037 0.000350224 0.001570806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002471284 -0.002118018 -0.003903961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001819617 0.001536131 0.001896751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000364272 0.000012895 -0.000694991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001150186 -0.002941313 -0.003415889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001571220 -0.001812662 -0.004365378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003385679 -0.004420889 0.000963539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003231880 -0.002845412 -0.003814588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001001994 0.003258140 -0.001999698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002235008 -0.002784731 0.001491331</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086618659</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020806051</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">-647.086787346503</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086844992893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057646391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086845403122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000410228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086845668658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086846232463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000563805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086846249817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086846250374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086846250534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086846250552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086846250563</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">-647.086846251</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.437567922878e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.136867016305e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.029984535717e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108247740.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107340 IEndB=      107340 NGot=   402653184 MDV=   296905465</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905465 LenY=   296876124</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="170">-18.822631 -14.033067 -14.026311 -10.000370 -9.988665 -9.980902 -9.968923 -9.965631 -9.961964 -9.948969 -9.941650 -9.940021 -9.937386 -9.933155 -9.912220 -0.999256 -0.857704 -0.844929 -0.814313 -0.775743 -0.734021 -0.713378 -0.698221 -0.630722 -0.605542 -0.574419 -0.561446 -0.541370 -0.511703 -0.478587 -0.457212 -0.454447 -0.428940 -0.408848 -0.404692 -0.386629 -0.378725 -0.374635 -0.371583 -0.359618 -0.345051 -0.342489 -0.325093 -0.317766 -0.316631 -0.314818 -0.310290 -0.305371 -0.299549 -0.267086 -0.259445 -0.216929 -0.127284 -0.067592 -0.050705 -0.033260 -0.013101 -0.004390 0.028346 0.060894 0.066094 0.071370 0.073535 0.085107 0.091105 0.093421 0.125216 0.130239 0.137513 0.142506 0.146499 0.157841 0.165668 0.167953 0.171626 0.193504 0.204159 0.216637 0.227336 0.243054 0.244680 0.251085 0.251505 0.259526 0.267676 0.277427 0.278938 0.285090 0.292737 0.298820 0.312997 0.322922 0.327198 0.338582 0.345943 0.353318 0.355642 0.358771 0.379112 0.379399 0.395758 0.402706 0.409385 0.414995 0.416270 0.425893 0.428684 0.449880 0.450762 0.467649 0.489901 0.508688 0.520065 0.537546 0.569628 0.575061 0.591657 0.596782 0.613861 0.615718 0.638170 0.644509 0.684156 0.687003 0.725482 0.768300 0.788742 0.813269 0.825108 0.842595 0.854844 0.892293 0.908142 0.941637 0.948037 0.991164 1.001648 1.019362 1.032950 1.050545 1.055949 1.060082 1.065126 1.067909 1.126443 1.142526 1.188658 1.246728 1.268042 1.277369 1.336848 1.352324 1.380725 1.450867 1.769399 22.235918 22.425421 22.474672 22.520658 22.540958 22.576459 22.606390 22.613733 22.641292 22.699727 22.717043 22.756995 31.464268 31.483864 41.533430</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="170">29.115791 22.047856 22.048188 15.956704 15.956050 15.959490 15.947233 15.954153 15.947993 15.954582 15.954576 15.953811 15.954003 15.953961 15.956254 2.538476 2.139134 2.243249 1.557006 1.690677 1.602304 1.614267 1.650474 1.691176 1.448421 1.540258 1.516328 1.506034 1.387233 1.511957 1.418176 1.064589 1.311136 1.239597 1.354005 1.043808 1.432676 1.182970 1.443564 1.297370 1.110417 1.483703 1.840410 1.854163 1.324602 1.429996 1.875037 1.736027 1.767531 1.508926 1.206241 1.655811 1.590942 1.395450 1.842493 1.685356 1.877467 1.983191 2.102296 1.390613 1.199786 1.879069 1.330071 1.432660 1.169738 1.796588 1.254908 1.346636 1.483297 1.256534 1.189280 1.503615 1.055653 1.220749 1.765002 1.848517 1.201717 1.532745 1.283428 1.394637 1.194901 1.410210 1.494123 1.600921 1.361217 1.233453 1.474597 1.589706 1.318856 1.577516 1.836008 1.358689 1.978254 1.363851 1.833281 1.623209 1.903753 2.124871 2.110485 1.416077 1.707980 1.509602 2.246909 2.052842 1.483693 1.863910 1.503278 1.457603 2.144522 1.917879 2.144070 1.603332 2.569401 2.003376 2.126859 2.832501 2.303492 2.004913 1.875525 2.146721 2.482750 2.030058 1.901510 2.162951 2.415243 2.462866 2.784638 2.486046 3.934923 3.917606 3.151816 2.840191 2.961724 2.875042 2.887322 3.018783 3.007902 3.094164 2.913406 2.449803 3.031821 2.647216 2.649184 3.375779 2.954033 2.979062 2.716849 2.733337 2.974634 2.850845 3.387285 3.737029 3.034950 3.012188 5.376864 57.414149 57.409511 57.404473 57.409774 57.406591 57.400675 57.383159 57.411131 57.392416 57.399532 57.393793 57.381418 80.060663 80.058277 105.841859</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.437567922878D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1753S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T08:59:06.000+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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.239114 0.031225 0.021443 0.353955 0.425565 -0.383410 -0.381923 -0.359188 -0.338106 -0.254671 -0.361946 -0.692273 0.290909 -0.267983 -0.260392 0.264558 0.261368 0.246440 0.258377 0.221105 0.217464 0.258024 0.214745 0.236441 0.237385</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="47">-9.98090 -9.96892 -9.96563 -9.96196 -9.94897 -9.94165 -9.94002 -9.93739 -9.93315 -9.91222 -0.99926 -0.85770 -0.84493 -0.81431 -0.77574 -0.73402 -0.71338 -0.69822 -0.63072 -0.60554 -0.57442 -0.56145 -0.54137 -0.51170 -0.47859 -0.45721 -0.45445 -0.42894 -0.40885 -0.40469 -0.38663 -0.37873 -0.37463 -0.37158 -0.35962 -0.34505 -0.34249 -0.32509 -0.31777 -0.31663 -0.31482 -0.31029 -0.30537 -0.29955 -0.26709 -0.25945 -0.21693</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.12728 -0.06759 -0.05070 -0.03326 -0.01310 -0.00439 0.02835 0.06089 0.06609 0.07137 0.07354 0.08511 0.09111 0.09342 0.12522 0.13024 0.13751 0.14251 0.14650 0.15784 0.16567 0.16795 0.17163 0.19350 0.20416 0.21664 0.22734 0.24305 0.24468 0.25108 0.25150 0.25953 0.26768 0.27743 0.27894 0.28509 0.29274 0.29882 0.31300 0.32292 0.32720 0.33858 0.34594 0.35332 0.35564 0.35877 0.37911 0.37940 0.39576 0.40271 0.40938 0.41499 0.41627 0.42589 0.42868 0.44988 0.45076 0.46765 0.48990 0.50869 0.52006 0.53755 0.56963 0.57506 0.59166 0.59678 0.61386 0.61572 0.63817 0.64451 0.68416 0.68700 0.72548 0.76830 0.78874 0.81327 0.82511 0.84259 0.85484 0.89229 0.90814 0.94164 0.94804 0.99116 1.00165 1.01936 1.03295 1.05055 1.05595 1.06008 1.06513 1.06791 1.12644 1.14253 1.18866 1.24673 1.26804 1.27737 1.33685 1.35232 1.38073 1.45087 1.76940 22.23592 22.42542 22.47467 22.52066 22.54096 22.57646 22.60639 22.61373 22.64129 22.69973 22.71704 22.75699 31.46427 31.48386 41.53343</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="170">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="170">-18.82263 -14.03307 -14.02631 -10.00037 -9.98867 -9.98090 -9.96892 -9.96563 -9.96196 -9.94897 -9.94165 -9.94002 -9.93739 -9.93315 -9.91222 -0.99926 -0.85770 -0.84493 -0.81431 -0.77574 -0.73402 -0.71338 -0.69822 -0.63072 -0.60554 -0.57442 -0.56145 -0.54137 -0.51170 -0.47859 -0.45721 -0.45445 -0.42894 -0.40885 -0.40469 -0.38663 -0.37873 -0.37463 -0.37158 -0.35962 -0.34505 -0.34249 -0.32509 -0.31777 -0.31663 -0.31482 -0.31029 -0.30537 -0.29955 -0.26709 -0.25945 -0.21693 -0.12728 -0.06759 -0.05070 -0.03326 -0.01310 -0.00439 0.02835 0.06089 0.06609 0.07137 0.07354 0.08511 0.09111 0.09342 0.12522 0.13024 0.13751 0.14251 0.14650 0.15784 0.16567 0.16795 0.17163 0.19350 0.20416 0.21664 0.22734 0.24305 0.24468 0.25108 0.25150 0.25953 0.26768 0.27743 0.27894 0.28509 0.29274 0.29882 0.31300 0.32292 0.32720 0.33858 0.34594 0.35332 0.35564 0.35877 0.37911 0.37940 0.39576 0.40271 0.40938 0.41499 0.41627 0.42589 0.42868 0.44988 0.45076 0.46765 0.48990 0.50869 0.52006 0.53755 0.56963 0.57506 0.59166 0.59678 0.61386 0.61572 0.63817 0.64451 0.68416 0.68700 0.72548 0.76830 0.78874 0.81327 0.82511 0.84259 0.85484 0.89229 0.90814 0.94164 0.94804 0.99116 1.00165 1.01936 1.03295 1.05055 1.05595 1.06008 1.06513 1.06791 1.12644 1.14253 1.18866 1.24673 1.26804 1.27737 1.33685 1.35232 1.38073 1.45087 1.76940 22.23592 22.42542 22.47467 22.52066 22.54096 22.57646 22.60639 22.61373 22.64129 22.69973 22.71704 22.75699 31.46427 31.48386 41.53343</array>
                        <matrix cols="170"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="170">0.58055 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12389 0.00091 0.00018 0.01713 -0.01165 0.00588 0.01187 0.02996 0.02111 -0.01354 0.00331 -0.02551 -0.01182 -0.01830 -0.00671 0.00905 -0.00013 0.01090 -0.00148 0.00113 -0.00009 0.02379 -0.00006 -0.00018 0.00710 -0.00025 0.01417 -0.00926 -0.01580 0.00001 0.00012 -0.01407 0.01819 0.01780 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00136 -0.00003 0.00000 -0.00239 -0.06107 0.00353 -0.00142 0.00003 -0.00987 -0.00243 -0.00855 0.00005 0.00979 0.01453 -0.01314 -0.00009 0.00316 0.01175 0.00009 0.00125 0.00351 -0.01571 0.01031 0.00736 0.00008 -0.00281 -0.00037 -0.00099 -0.02191 0.00405 0.01208 -0.00030 -0.01054 0.00594 0.00012 -0.00208 -0.00598 0.00008 -0.00133 -0.00002 0.00059 -0.00609 -0.00572 -0.00351 0.00408 0.00000 0.00238 -0.00299 -0.00178 0.00379 -0.00035 0.00038 -0.00004 -0.00013 -0.00019 0.00495 0.01854 -0.00014 -0.00303 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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="170">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="170">1.13235 0.85932 0.94740 0.90634 1.01533 1.20622 1.20386 0.21143 0.38275 0.38268 1.16047 0.82960 0.95661 0.76384 1.02697 0.84117 0.82682 0.15914 0.21805 0.21840 1.16046 0.82959 0.95368 0.77889 0.81021 0.93513 0.95307 0.21356 0.19564 0.18857 1.17449 0.81399 0.78123 0.31294 0.77222 0.86411 0.88420 -0.02819 0.05322 0.02878 1.17431 0.81398 0.75309 0.40877 0.89749 0.85581 0.86778 -0.12493 -0.03884 -0.09412 1.17433 0.81408 0.74822 0.56648 0.92916 0.84224 0.86134 0.08081 0.18152 0.18004 1.17431 0.81409 0.74671 0.54084 0.92150 0.85448 0.86401 0.04435 0.21609 0.19081 1.17442 0.81400 0.75602 0.55853 0.92830 0.82672 0.84467 0.10416 0.19696 0.17636 1.17439 0.81389 0.75340 0.59683 0.92818 0.82426 0.85176 0.06737 0.15587 0.15330 1.17443 0.81420 0.74923 0.61481 0.86316 0.85889 0.85544 0.05973 0.13261 0.12908 1.17447 0.81380 0.76138 0.60963 0.92210 0.81580 0.83714 0.01424 0.20891 0.19473 1.17421 0.81434 0.72507 0.69317 0.85554 0.93541 0.93155 0.11486 0.22073 0.21478 1.17419 0.81419 0.74254 0.37249 0.89085 0.88284 0.88590 -0.10321 0.05158 0.01063 1.17458 0.81366 0.78289 0.34281 0.92854 0.80458 0.79841 0.14946 0.22083 0.23032 1.17458 0.81354 0.78441 0.35640 0.78751 0.86473 0.87715 0.25264 0.17289 0.16765 0.51035 0.22831 0.51486 0.22822 0.51474 0.24800 0.51230 0.23156 0.51415 0.26669 0.51419 0.26685 0.51242 0.23719 0.50666 0.27866 0.50798 0.25662 0.50799 0.25657</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.247678 -0.001075 -0.018804 0.343019 0.486660 -0.378229 -0.367177 -0.380133 -0.319243 -0.251585 -0.352208 -0.679652 0.278000 -0.246078 -0.251502 0.261335 0.256920 0.237258 0.256147 0.219161 0.218959 0.250387 0.214673 0.235405 0.235441</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.33266349e+00 1.45516162e-01 5.51381721e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.4708 0.3699 1.4015</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5939</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.6634 -88.4038 -90.3614</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.0194 -10.0000 0.4733</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.1872 6.0724 4.1148 -6.0194 -10.0000 0.4733</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">277.9817 0.5053 58.4927 16.2024 -50.8345 -3.0189 16.1210 17.0819 28.2317 18.9790</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6599.4069 -475.5706 -593.9271 234.9349 -227.7415 137.0031 -183.9972 -211.8905 -199.8879 -1077.6178 -1086.4444 -179.2941 -85.7199 -85.8345 10.1347</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">-647.0868463</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.305E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.017E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.5739288,4.514683,3.0592458,-4.4752986,-7.4347648,0.3519092</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H10N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.3326635 0.1455162 0.5513817</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.67839317"
                        y3="0.13719253"
                        z3="0.41197098">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011441 0.000009903 0.000040680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008380 -0.000094573 -0.000178003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000049339 0.000019483 0.000047372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000025247 -0.000000318 -0.000025805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000090 -0.000062669 -0.000000178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002697 0.000003511 0.000010889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015793 0.000001009 0.000003232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003648 0.000010259 0.000008127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000018650 0.000017968 0.000015017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015852 -0.000017880 -0.000041508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000072448 0.000036997 -0.000010258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000026639 0.000012348 0.000005448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000033656 -0.000029058 -0.000196365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000064602 0.000147308 0.000357720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000065288 -0.000048890 -0.000070494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000931 -0.000003859 0.000005061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000236 -0.000003567 0.000001058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002350 -0.000005287 -0.000000115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005650 -0.000003123 -0.000015131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002591 0.000002707 0.000007264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002621 0.000007810 0.000003411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002490 -0.000014182 0.000009894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000013146 0.000005273 0.000007443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004231 0.000008857 0.000003496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000630 -0.000000027 0.000011746</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.50345453"
                        y3="0.89816084"
                        z3="0.15465704"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.77537152"
                        y3="-1.62603666"
                        z3="-2.30168319"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.29458834"
                        y3="0.20160153"
                        z3="0.31704192"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.54695068"
                        y3="0.48509794"
                        z3="0.28800871"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.65992543"
                        y3="1.08969632"
                        z3="1.22826101"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.51065883"
                        y3="-0.54359931"
                        z3="-0.60820455"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.26889754"
                        y3="1.22375516"
                        z3="1.20821155"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.11425842"
                        y3="-0.40049264"
                        z3="-0.61822351"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.41427911"
                        y3="-0.76905116"
                        z3="-0.50666598"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.98153638"
                        y3="0.70257652"
                        z3="0.35784109"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.89495413"
                        y3="-0.62492613"
                        z3="-0.171798"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.03011085"
                        y3="0.15118363"
                        z3="-0.37377689"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.38254852"
                        y3="0.55603651"
                        z3="-0.08980242"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.87921613"
                        y3="-0.81813737"
                        z3="-1.42367675"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.28118705"
                        y3="1.65296762"
                        z3="1.93014944"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.9793543"
                        y3="-1.23110259"
                        z3="-1.31754429"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.21200285"
                        y3="1.91155527"
                        z3="1.91411165"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.46216696"
                        y3="-0.9843983"
                        z3="-1.33964191"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.06053207"
                        y3="-1.80731808"
                        z3="-0.34853758"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.20257603"
                        y3="-0.4709197"
                        z3="-1.55278505"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.29767291"
                        y3="1.42838456"
                        z3="1.12043563"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.49413532"
                        y3="-1.28095683"
                        z3="-0.82869122"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.22979881"
                        y3="0.41569476"
                        z3="-0.31856178"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.08849178"
                        y3="-0.90946443"
                        z3="0.87610512"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N2O/c1-2-15-12-5-3-10(4-6-12)7-11(8-13)9-14/h3-7H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,11,14,15,5,13,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1/rA:25ON1N1C3C3C3C3C3C3CC3CC3C2C2HHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s5;s10;s11;s2s13;s3s13;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295576</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H10N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.67839"
                        y3="0.13719"
                        z3="0.41197"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.50346"
                        y3="0.89816"
                        z3="0.15466"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.77537"
                        y3="-1.62604"
                        z3="-2.30168"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.29459"
                        y3="0.2016"
                        z3="0.31704"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.54695"
                        y3="0.4851"
                        z3="0.28801"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.65993"
                        y3="1.0897"
                        z3="1.22826"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.51066"
                        y3="-0.5436"
                        z3="-0.60821"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.2689"
                        y3="1.22376"
                        z3="1.20821"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.11426"
                        y3="-0.40049"
                        z3="-0.61822"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.41428"
                        y3="-0.76905"
                        z3="-0.50667"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.98154"
                        y3="0.70258"
                        z3="0.35784"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.89495"
                        y3="-0.62493"
                        z3="-0.1718"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.03011"
                        y3="0.15118"
                        z3="-0.37378"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.38255"
                        y3="0.55604"
                        z3="-0.0898"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.87922"
                        y3="-0.81814"
                        z3="-1.42368"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.28119"
                        y3="1.65297"
                        z3="1.93015"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.97935"
                        y3="-1.2311"
                        z3="-1.31754"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.2120"
                        y3="1.91156"
                        z3="1.91411"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.46217"
                        y3="-0.9844"
                        z3="-1.33964"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.06053"
                        y3="-1.80732"
                        z3="-0.34854"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.20258"
                        y3="-0.47092"
                        z3="-1.55279"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.29767"
                        y3="1.42839"
                        z3="1.12044"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.49413"
                        y3="-1.28096"
                        z3="-0.82869"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.2298"
                        y3="0.4157"
                        z3="-0.31856"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.08849"
                        y3="-0.90946"
                        z3="0.87611"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <formula concise="C12H10N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</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/C12H10N2O/c1-2-15-12-5-3-10(4-6-12)7-11(8-13)9-14/h3-7H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,11,14,15,5,13,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1/rA:25ON1N1C3C3C3C3C3C3CC3CC3C2C2HHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s5;s10;s11;s2s13;s3s13;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;/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-19211.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=000295576-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295576</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000351 0.000064 0.013476 0.004391</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.113984e-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">816.0388123405</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.678393"
                                 y3="0.137193"
                                 z3="0.411971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.503455"
                                 y3="0.898161"
                                 z3="0.154657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.775372"
                                 y3="-1.626037"
                                 z3="-2.301683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.294588"
                                 y3="0.201602"
                                 z3="0.317042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.546951"
                                 y3="0.485098"
                                 z3="0.288009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.659925"
                                 y3="1.089696"
                                 z3="1.228261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.510659"
                                 y3="-0.543599"
                                 z3="-0.608205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.268898"
                                 y3="1.223755"
                                 z3="1.208212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.114258"
                                 y3="-0.400493"
                                 z3="-0.618224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.414279"
                                 y3="-0.769051"
                                 z3="-0.506666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.981536"
                                 y3="0.702577"
                                 z3="0.357841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.894954"
                                 y3="-0.624926"
                                 z3="-0.171798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.030111"
                                 y3="0.151184"
                                 z3="-0.373777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.382549"
                                 y3="0.556037"
                                 z3="-0.089802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.879216"
                                 y3="-0.818137"
                                 z3="-1.423677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.281187"
                                 y3="1.652968"
                                 z3="1.930149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.979354"
                                 y3="-1.231103"
                                 z3="-1.317544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.212003"
                                 y3="1.911555"
                                 z3="1.914112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.462167"
                                 y3="-0.984398"
                                 z3="-1.339642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.060532"
                                 y3="-1.807318"
                                 z3="-0.348538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.202576"
                                 y3="-0.47092"
                                 z3="-1.552785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.297673"
                                 y3="1.428385"
                                 z3="1.120436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.494135"
                                 y3="-1.280957"
                                 z3="-0.828691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.229799"
                                 y3="0.415695"
                                 z3="-0.318562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.088492"
                                 y3="-0.909464"
                                 z3="0.876105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O/c1-2-15-12-5-3-10(4-6-12)7-11(8-13)9-14/h3-7H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,11,14,15,5,13,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1/rA:25ON1N1C3C3C3C3C3C3CC3CC3C2C2HHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s5;s10;s11;s2s13;s3s13;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 9.216920 0.000000 7.219694 4.455067 0.000000 1.388552 7.830775 5.991868 0.000000 4.241455 4.975473 4.016124 2.855794 0.000000 2.376511 7.245918 6.285505 1.421910 2.473846 0.000000 2.490644 7.201279 4.733878 1.423359 2.468841 2.462223 0.000000 3.665961 5.876738 5.450528 2.437704 1.434572 1.397616 2.822212 0.000000 3.748795 5.817435 3.561735 2.447668 1.429240 2.831829 1.403750 2.449074 0.000000 1.485497 10.078611 7.459731 2.472600 5.178629 3.748517 2.914129 4.908795 4.317228 0.000000 5.688355 3.533193 3.622939 4.305563 1.452655 3.764005 3.831661 2.461546 2.561605 6.619631 0.000000 2.415524 11.504351 8.984052 3.726224 6.552993 4.778657 4.406712 6.080671 5.802251 1.524896 8.005116 0.000000 6.754378 2.637167 2.634431 5.369562 2.591436 5.044182 4.599595 3.812684 3.201743 7.502229 1.392411 8.961023 0.000000 8.087397 1.197180 3.498126 6.698903 3.854813 6.207542 6.017295 4.875105 4.627683 8.905830 2.446778 10.345456 1.440013 0.000000 6.876372 3.510477 1.197656 5.553217 3.172972 5.592531 4.473407 4.583316 3.127949 7.351081 2.508427 8.865133 1.436886 2.434664 0.000000 2.560200 8.020147 7.364039 2.169967 3.472594 1.093567 3.444105 2.180533 3.925110 4.044048 4.641789 4.760913 5.981080 7.049031 6.632064 0.000000 2.783916 7.917927 4.871542 2.196335 3.450415 3.459663 1.093389 3.915537 2.158135 2.607657 4.715367 4.124574 5.281681 6.721237 4.877244 4.353904 0.000000 4.532104 5.667637 6.071107 3.428931 2.188877 2.156376 3.918856 1.096645 3.444523 5.869267 2.648557 6.933951 4.034238 4.821468 5.070116 2.506615 5.012180 0.000000 4.633611 5.584939 2.586144 3.427958 2.194506 3.924190 2.149732 3.449921 1.092545 4.951762 2.834751 6.473490 2.969306 4.393681 2.424217 5.017292 2.454053 4.363031 0.000000 2.122623 9.952018 7.111766 2.756323 5.185486 4.079448 2.857668 5.097780 4.198210 1.108215 6.580663 2.189610 7.356194 8.771431 7.091862 4.509109 2.366917 6.099521 4.702583 0.000000 2.122460 9.949712 7.112447 2.754806 5.182712 4.078580 2.853757 5.095964 4.194366 1.108181 6.578057 2.189746 7.354511 8.769226 7.091474 4.509264 2.361341 6.097874 4.697757 1.804535 0.000000 6.154873 3.389824 4.611788 4.820716 2.155865 3.973527 4.623885 2.576211 3.490723 7.247516 1.099223 8.544302 2.097708 2.563664 3.443481 4.655323 5.595497 2.283286 3.904176 7.283847 7.280571 0.000000 3.388037 12.233466 9.392153 4.598574 7.344580 5.763734 5.042553 7.012570 6.443783 2.165998 8.785173 1.104945 9.642056 11.055440 9.403612 5.828211 4.541444 7.917537 6.981343 2.535750 2.536083 9.404016 0.000000 2.668504 11.752700 9.444286 3.991956 6.804196 4.871415 4.824357 6.206153 6.177038 2.176033 8.244140 1.102975 9.263852 10.615741 9.258389 4.709467 4.666497 6.979917 6.912689 3.106188 2.533580 8.707126 1.791294 0.000000 2.668237 11.754201 9.443511 3.992584 6.805862 4.871638 4.826343 6.207140 6.179283 2.175951 8.245764 1.102959 9.264777 10.617126 9.258354 4.708783 4.669107 6.980820 6.915655 2.533479 3.106205 8.709363 1.791335 1.789761 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H10N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.500056"
                                 y3="-0.472478"
                                 z3="-0.002101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.710359"
                                 y3="-0.818666"
                                 z3="0.001983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.983226"
                                 y3="2.70416"
                                 z3="-0.005645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.111698"
                                 y3="-0.449284"
                                 z3="-0.001133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.738612"
                                 y3="-0.626142"
                                 z3="0.001802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.478946"
                                 y3="-1.722644"
                                 z3="-0.003991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.321427"
                                 y3="0.734522"
                                 z3="0.003885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.083571"
                                 y3="-1.801726"
                                 z3="-0.002144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.079264"
                                 y3="0.641918"
                                 z3="0.00529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.234334"
                                 y3="0.818851"
                                 z3="0.000348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.177179"
                                 y3="-0.827967"
                                 z3="0.001791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.720672"
                                 y3="0.478107"
                                 z3="0.000913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.231568"
                                 y3="0.081465"
                                 z3="-0.000359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.587056"
                                 y3="-0.404628"
                                 z3="0.001587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.084111"
                                 y3="1.510762"
                                 z3="-0.003365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.105051"
                                 y3="-2.619233"
                                 z3="-0.007187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.788497"
                                 y3="1.723125"
                                 z3="0.006927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.395873"
                                 y3="-2.788012"
                                 z3="-0.003639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.660581"
                                 y3="1.566961"
                                 z3="0.009851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.949755"
                                 y3="1.396947"
                                 z3="-0.901295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.948206"
                                 y3="1.394166"
                                 z3="0.903237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.491404"
                                 y3="-1.881319"
                                 z3="0.003616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.318928"
                                 y3="1.40708"
                                 z3="0.002555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.986905"
                                 y3="-0.110051"
                                 z3="0.895197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.988015"
                                 y3="-0.107701"
                                 z3="-0.894562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O/c1-2-15-12-5-3-10(4-6-12)7-11(8-13)9-14/h3-7H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,11,14,15,5,13,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1/rA:25ON1N1C3C3C3C3C3C3CC3CC3C2C2HHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s5;s10;s11;s2s13;s3s13;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7446713 0.2297440 0.2035435</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5362 LenP2D= 18086.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 170 RedAO= T EigKep= 5.85D-04 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="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">-646.895621104397</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.953208577766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057587473368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.960375614029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007167036264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.726278169052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.234097444978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.071199944960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.344921775908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.085821139129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014621194170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086775196949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000954057819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086824275972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049079023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086835495236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011219263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086832921236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002573999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086827916452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005004785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086833145680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005229228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086833373772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086833394461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086833399677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086833400326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086833400395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.086833400391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-647.086833400</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">6.437568135319e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.136867110722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.029984651449e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108248020.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107620 IEndB=      107620 NGot=   402653184 MDV=   296905185</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905185 LenY=   296875844</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652760 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=108147961.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 7.87D-15 1.28D-09 XBig12= 1.38D+03 3.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 7.87D-15 1.28D-09 XBig12= 4.36D+02 4.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 7.87D-15 1.28D-09 XBig12= 2.25D+00 2.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 7.87D-15 1.28D-09 XBig12= 1.75D-03 7.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.87D-15 1.28D-09 XBig12= 4.66D-07 1.04D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 7.87D-15 1.28D-09 XBig12= 4.45D-11 6.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.87D-15 1.28D-09 XBig12= 4.48D-15 7.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 373 with 78 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 174.78 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">313.105 -4.579 145.428 -0.022 0.025 65.820</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">665.061 -36.538 323.977 -0.077 0.064 98.783</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">PT980.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T09:03:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.82262 -14.03307 -14.02631 -10.00036 -9.98867 -9.98090 -9.96892 -9.96563 -9.96196 -9.94897 -9.94165 -9.94002 -9.93738 -9.93315 -9.91222 -0.99925 -0.85770 -0.84493 -0.81432 -0.77574 -0.73402 -0.71337 -0.69822 -0.63072 -0.60554 -0.57442 -0.56144 -0.54137 -0.51170 -0.47859 -0.45721 -0.45445 -0.42894 -0.40885 -0.40469 -0.38663 -0.37872 -0.37463 -0.37158 -0.35962 -0.34505 -0.34249 -0.32509 -0.31777 -0.31663 -0.31482 -0.31029 -0.30537 -0.29955 -0.26708 -0.25944 -0.21693</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.12728 -0.06758 -0.05070 -0.03326 -0.01310 -0.00439 0.02835 0.06090 0.06610 0.07137 0.07354 0.08511 0.09111 0.09342 0.12522 0.13024 0.13751 0.14251 0.14651 0.15785 0.16567 0.16796 0.17164 0.19351 0.20417 0.21666 0.22736 0.24306 0.24469 0.25109 0.25152 0.25953 0.26768 0.27744 0.27897 0.28511 0.29277 0.29885 0.31300 0.32293 0.32723 0.33860 0.34595 0.35332 0.35564 0.35878 0.37912 0.37938 0.39577 0.40272 0.40938 0.41500 0.41630 0.42590 0.42868 0.44988 0.45078 0.46766 0.48989 0.50871 0.52005 0.53756 0.56962 0.57507 0.59165 0.59678 0.61383 0.61569 0.63820 0.64450 0.68419 0.68697 0.72544 0.76831 0.78873 0.81327 0.82513 0.84260 0.85485 0.89229 0.90814 0.94162 0.94804 0.99115 1.00166 1.01933 1.03296 1.05055 1.05594 1.06008 1.06513 1.06791 1.12648 1.14258 1.18867 1.24674 1.26806 1.27737 1.33687 1.35235 1.38077 1.45087 1.76942 22.23592 22.42542 22.47466 22.52066 22.54096 22.57646 22.60638 22.61373 22.64129 22.69973 22.71704 22.75700 31.46426 31.48386 41.53344</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.247702 -0.001080 -0.018783 0.343162 0.486668 -0.378283 -0.367038 -0.380121 -0.319354 -0.251623 -0.352227 -0.679615 0.278062 -0.246081 -0.251574 0.261333 0.256838 0.237270 0.256132 0.219148 0.218956 0.250408 0.214669 0.235400 0.235436</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.247702 -0.001080 -0.018783 0.343162 0.486668 -0.116951 -0.110200 -0.142851 -0.063223 0.186480 -0.101818 0.005890 0.278062 -0.246081 -0.251574</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.34425924e+00 -4.96853932e-01 4.21995688e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.13104557e+02 -4.57875850e+00 1.45427552e+02 -2.24831841e-02 2.51352108e-02 6.58204064e+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">-9.2232 -4.3548 -3.1738 -0.0008 -0.0006 -0.0002 36.7012 44.0656 78.3067</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">36.6944 43.9879 78.2994 84.8320 114.7630 130.9868 141.5947 174.3969 213.6571 235.5537 269.8997 288.3381 356.7126 369.8295 416.0283 437.9181 459.3563 461.8729 534.1984 589.6953 597.3918 624.4262 648.7326 739.7132 756.6742 776.5163 810.2016 828.2317 841.5170 853.4303 898.4478 943.9355 967.9392 975.8753 996.7197 1028.1402 1114.5158 1124.4375 1133.0918 1157.1980 1185.9017 1241.8787 1256.1966 1263.1314 1316.6607 1351.6445 1365.6102 1392.9855 1401.7506 1443.8632 1460.9328 1473.6100 1484.3233 1500.4255 1556.6362 1580.4653 1621.1175 2158.6385 2171.5896 2970.5377 3001.0392 3033.3013 3098.4005 3111.2863 3113.6094 3130.1206 3162.1820 3174.5380 3187.0240</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">5.4309 3.6901 6.0329 5.2186 1.7638 10.8822 5.6431 6.1749 5.5356 1.2867 6.0711 5.5163 4.1178 4.3455 3.1300 6.1966 6.6670 6.1125 2.5490 6.8812 11.5529 7.1724 6.7312 3.6064 4.6016 6.5713 1.2074 1.1805 1.5287 5.4815 3.7139 1.3764 1.4021 1.4184 2.6906 2.6363 2.2025 1.6181 1.4361 2.7674 1.3756 2.1551 3.2227 1.1413 1.4285 2.7459 1.3266 2.0452 1.2713 4.4123 1.0392 1.1080 1.1235 2.1525 6.5138 5.8037 6.1704 12.6177 12.6336 1.0555 1.0364 1.1081 1.0989 1.1017 1.0894 1.0901 1.0886 1.0953 1.0953</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0043 0.0042 0.0218 0.0221 0.0137 0.1100 0.0667 0.1107 0.1489 0.0421 0.2606 0.2702 0.3087 0.3502 0.3192 0.7001 0.8289 0.7683 0.4286 1.4098 2.4292 1.6477 1.6691 1.1627 1.5523 2.3345 0.4670 0.4771 0.6378 2.3523 1.7663 0.7226 0.7740 0.7959 1.5749 1.6419 1.6119 1.2054 1.0863 2.1834 1.1399 1.9582 2.9963 1.0729 1.4590 2.9557 1.4576 2.3382 1.4718 5.4196 1.3069 1.4176 1.4584 2.8551 9.2994 8.5414 9.5541 34.6410 35.1020 5.4878 5.4996 6.0072 6.2153 6.2835 6.2222 6.2928 6.4137 6.5032 6.5546</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,9,6,7,11,14,15,5,13,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1/rA:25ON1N1C3C3C3C3C3C3CC3CC3C2C2HHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s5;s10;s11;s2s13;s3s13;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
