<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000140100</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-4.4308"
                        y3="-0.6849"
                        z3="0.1439"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.6557"
                        y3="-1.2905"
                        z3="-0.3580"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.2004"
                        y3="0.9135"
                        z3="-0.2056"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.4023"
                        y3="-0.2413"
                        z3="-1.2134"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3479"
                        y3="-0.5339"
                        z3="-0.2302"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6875"
                        y3="0.8403"
                        z3="-0.1351"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.4524"
                        y3="-1.0978"
                        z3="0.9216"/>
                  <atom elementType="C" id="a8" x3="2.7753" y3="0.2089" z3="1.0120"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9581"
                        y3="-0.9618"
                        z3="-0.1561"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2728"
                        y3="1.8112"
                        z3="0.0359"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9412"
                        y3="0.0191"
                        z3="0.0045"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6033"
                        y3="1.3867"
                        z3="0.0991"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3154"
                        y3="-0.3695"
                        z3="0.0814"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.6218"
                        y3="-2.2909"
                        z3="-0.7876"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.6481"
                        y3="1.8616"
                        z3="-0.5003"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9287"
                        y3="-0.0569"
                        z3="-2.1880"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.4586"
                        y3="-0.4905"
                        z3="-1.3848"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.6822"
                        y3="-1.8638"
                        z3="1.6453"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.3108"
                        y3="0.6797"
                        z3="1.8212"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.2036"
                        y3="-2.0165"
                        z3="-0.2181"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.0149"
                        y3="2.8601"
                        z3="0.1208"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.3837"
                        y3="2.1342"
                        z3="0.2301"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 9 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</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/C12H9N/c13-7-8-1-4-11-9-2-3-10(6-9)12(11)5-8/h1-5,9-10H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,10,9,4,13,11,3,2,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.3,12.3,13.1/rA:22N1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s1s11;s2;s3;s4;s4;s7;s8;s9;s10;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-22282.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=000140100.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000140100</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">13 4 5 7 14 4 6 8 15 16 17 6 9 10 8 18 19 11 20 12 21 12 13 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.1608 1.5459 1.5163 1.5196 1.0893 1.546 1.5163 1.5197 1.0891 1.0992 1.0987 1.4187 1.3763 1.3762 1.349 1.0786 1.0785 1.398 1.0847 1.398 1.0835 1.4119 1.4302 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 16 2 2 6 3 3 5 2 2 8 3 3 7 5 5 11 6 6 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">5 7 14 7 14 14 6 8 15 8 15 15 3 16 17 16 17 17 6 9 9 5 10 10 8 18 18 7 19 19 11 20 20 12 21 21 12 13 13 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">97.1534 97.2771 114.8418 108.5385 117.689 117.7024 97.155 97.2711 114.8462 108.5306 117.6939 117.7037 94.7716 113.3526 113.3703 113.3553 113.3698 108.2981 106.4103 131.9009 121.6465 106.4079 131.9065 121.6433 107.7427 125.9194 126.2957 107.7494 125.914 126.295 117.0862 120.9313 121.9822 117.0956 121.7763 121.128 121.267 119.4212 119.311 121.2556 118.6349 120.1084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9988</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9951</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 5 5 7 7 7 14 14 14 4 4 7 7 14 14 4 4 5 5 14 14 6 6 6 8 8 8 15 15 15 4 4 8 8 15 15 4 4 6 6 15 15 2 2 9 9 2 2 6 6 3 3 5 5 2 2 18 18 5 5 20 20 6 6 21 21 9 9 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">3 16 17 3 16 17 3 16 17 6 9 6 9 6 9 8 18 8 18 8 18 2 16 17 2 16 17 2 16 17 5 10 5 10 5 10 7 19 7 19 7 19 3 10 3 10 11 20 11 20 12 21 12 21 3 19 3 19 12 13 12 13 11 22 11 22 10 22 10 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">56.1566 -61.8352 174.1706 -53.6633 -171.6551 64.3507 -178.8019 63.2063 -60.7879 -35.8924 146.5099 64.2872 -113.3105 -158.8507 23.5517 34.9372 -147.3079 -65.1548 112.6001 157.9896 -24.2555 -56.1543 61.8353 -174.1687 53.6567 171.6463 -64.3577 178.7951 -63.2153 60.7807 35.8844 -146.5182 -64.2879 113.3095 158.8517 -23.5509 -34.9302 147.3049 65.1599 -112.605 -157.9845 24.2506 0.0048 -177.8949 177.9046 0.0048 177.8946 -1.9558 0.6019 -179.2485 -177.9059 1.9545 -0.6133 179.247 -0.0038 177.7502 -177.7479 0.0061 -0.5971 179.7246 179.2516 -0.4268 0.6131 -179.7685 -179.2482 0.3701 -0.0094 -179.6222 179.6693 0.0565</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4426 LenP2D= 15954.</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= 148 RedAO= T EigKep= 6.11D-04 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 132</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.01003 0.01207 0.01237 0.01476 0.01662 0.01672 0.02001 0.02051 0.02062 0.02243 0.02264 0.02266 0.02297 0.03159 0.03567 0.04316 0.04717 0.05024 0.05264 0.05758 0.06795 0.07580 0.07736 0.09312 0.10266 0.12956 0.14793 0.15868 0.15881 0.16006 0.16071 0.18399 0.22622 0.23003 0.23756 0.23759 0.24677 0.25689 0.27286 0.28459 0.29714 0.30982 0.33808 0.33931 0.34906 0.34992 0.35133 0.35457 0.35539 0.36104 0.36171 0.37921 0.41020 0.42557 0.42848 0.45183 0.48384 0.50270 0.51011 1.15028</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.24734259D-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">0.00085517 0.00000322 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000263 0.00000027 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">2.26156 2.97857 2.91785 2.93285 2.07613 2.97934 2.91659 2.93372 2.07616 2.08734 2.08436 2.69814 2.63642 2.64761 2.57480 2.06372 2.06381 2.70868 2.06852 2.68123 2.06944 2.68555 2.72023 2.06861 1.72043 1.72469 2.05781 1.84986 2.02997 2.03198 1.72069 1.72452 2.05890 1.84843 2.02984 2.03221 1.62876 1.97837 1.96509 1.97883 1.96352 1.93271 1.85449 2.31324 2.11532 1.85519 2.31599 2.11188 1.87501 2.17073 2.23473 1.87540 2.16997 2.23515 2.06159 2.13092 2.09066 2.06860 2.11987 2.09471 2.10461 2.09057 2.08801 2.10437 2.10057 2.07825 3.14707 3.14612 0.96100 -1.08553 2.98667 -0.92003 -2.96656 1.10564 -3.12401 1.11264 -1.09834 -0.62692 2.53297 1.14978 -1.97351 -2.84436 0.31553 0.61041 -2.60492 -1.16316 1.90470 2.83212 -0.38321 -0.96063 1.08551 -2.98763 0.91895 2.96509 -1.10805 3.12373 -1.11331 1.09673 0.62538 -2.53363 -1.15092 1.97325 2.84429 -0.31472 -0.60779 2.60664 1.16568 -1.90308 -2.83088 0.38355 0.00085 -3.12581 3.12668 0.00002 3.12341 -0.02374 0.00236 3.13839 -3.12444 0.02292 -0.00235 -3.13817 -0.00147 3.06372 -3.06578 -0.00060 -0.00243 3.13838 -3.13859 0.00222 0.00225 -3.13797 3.13816 -0.00206 0.00013 3.14037 -3.14068 -0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">0.00000 0.00001 -0.00003 0.00005 0.00002 0.00001 -0.00004 0.00006 0.00002 0.00005 0.00002 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00001 -0.00008 -0.00026 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">-0.00003 0.00003 -0.00002 -0.00007 -0.00013 0.00000 0.00003 -0.00008 -0.00014 -0.00002 0.00000 -0.00028 -0.00007 -0.00009 -0.00021 -0.00004 -0.00004 -0.00015 -0.00006 -0.00008 -0.00005 -0.00003 -0.00004 -0.00003 0.00014 0.00025 -0.00032 0.00013 -0.00011 -0.00001 0.00013 0.00022 -0.00032 0.00018 -0.00012 0.00000 -0.00042 0.00006 0.00007 0.00005 0.00005 0.00012 -0.00010 0.00006 0.00003 -0.00010 0.00009 0.00001 -0.00011 0.00041 -0.00030 -0.00010 0.00040 -0.00032 0.00000 -0.00010 0.00010 0.00000 -0.00005 0.00004 -0.00001 0.00009 -0.00008 -0.00003 0.00002 0.00001 0.00025 -0.00209 0.00018 0.00033 0.00005 -0.00004 0.00011 -0.00017 -0.00003 0.00012 -0.00016 -0.00022 -0.00006 0.00012 0.00028 0.00014 0.00030 0.00008 -0.00003 -0.00018 -0.00029 -0.00014 -0.00025 -0.00018 -0.00032 -0.00007 0.00008 -0.00006 0.00019 0.00006 -0.00008 0.00017 0.00025 0.00004 -0.00006 -0.00027 -0.00012 -0.00033 -0.00025 -0.00002 0.00000 0.00023 -0.00001 0.00022 -0.00002 0.00016 -0.00015 0.00002 0.00000 -0.00016 0.00018 0.00001 0.00008 0.00019 -0.00015 -0.00004 0.00010 -0.00010 0.00018 -0.00003 -0.00026 0.00010 -0.00009 0.00027 0.00007 -0.00012 -0.00004 -0.00023 0.00013 0.00032 -0.00023 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">-0.00029 -0.00055 0.00007 0.00042 0.00014 -0.00048 -0.00011 0.00049 0.00015 -0.00002 -0.00003 0.00052 -0.00003 0.00001 0.00013 -0.00004 -0.00004 0.00046 0.00000 0.00025 -0.00002 -0.00014 0.00003 0.00005 -0.00017 -0.00027 0.00031 -0.00013 0.00033 -0.00016 -0.00013 -0.00027 0.00026 -0.00015 0.00041 -0.00022 0.00071 -0.00001 0.00005 -0.00002 0.00008 -0.00059 0.00000 0.00006 -0.00006 0.00006 -0.00008 0.00003 0.00008 -0.00144 0.00143 0.00002 -0.00145 0.00149 -0.00001 0.00033 -0.00032 -0.00006 0.00012 -0.00006 -0.00001 -0.00040 0.00041 0.00011 -0.00011 0.00000 -0.00025 -0.00508 -0.00018 -0.00052 0.00027 0.00005 -0.00029 0.00050 0.00028 -0.00005 0.00073 0.00032 -0.00040 -0.00005 -0.00076 -0.00013 -0.00084 -0.00025 0.00076 0.00004 0.00105 -0.00016 0.00085 0.00017 0.00052 -0.00025 -0.00006 0.00028 -0.00048 -0.00039 -0.00005 -0.00082 -0.00039 0.00044 -0.00003 0.00080 0.00007 0.00091 0.00031 -0.00073 0.00005 -0.00098 0.00030 -0.00073 0.00004 -0.00067 0.00065 -0.00006 0.00068 0.00078 -0.00012 -0.00002 -0.00071 -0.00093 0.00022 0.00000 -0.00003 0.00089 -0.00092 0.00000 0.00014 -0.00046 0.00004 -0.00057 -0.00020 0.00017 0.00002 0.00039 0.00002 -0.00035 0.00062 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">-0.00032 -0.00052 0.00006 0.00035 0.00001 -0.00048 -0.00008 0.00041 0.00001 -0.00004 -0.00003 0.00023 -0.00010 -0.00007 -0.00008 -0.00008 -0.00008 0.00031 -0.00006 0.00017 -0.00007 -0.00017 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00022 -0.00018 0.00000 -0.00005 -0.00005 0.00004 0.00028 -0.00022 0.00028 0.00004 0.00012 0.00002 0.00013 -0.00047 -0.00009 0.00013 -0.00002 -0.00004 0.00001 0.00004 -0.00004 -0.00103 0.00113 -0.00007 -0.00105 0.00117 -0.00001 0.00023 -0.00022 -0.00006 0.00007 -0.00001 -0.00002 -0.00031 0.00033 0.00007 -0.00008 0.00001 0.00000 -0.00717 0.00000 -0.00018 0.00032 0.00001 -0.00018 0.00033 0.00026 0.00007 0.00058 0.00010 -0.00045 0.00007 -0.00048 0.00001 -0.00054 -0.00017 0.00073 -0.00014 0.00076 -0.00030 0.00060 0.00000 0.00020 -0.00031 0.00002 0.00022 -0.00029 -0.00033 -0.00013 -0.00064 -0.00014 0.00048 -0.00009 0.00053 -0.00005 0.00058 0.00006 -0.00074 0.00005 -0.00075 0.00029 -0.00051 0.00002 -0.00051 0.00050 -0.00004 0.00068 0.00061 0.00006 -0.00001 -0.00064 -0.00074 0.00007 -0.00004 0.00007 0.00079 -0.00074 -0.00003 -0.00012 -0.00036 -0.00005 -0.00030 -0.00012 0.00005 -0.00002 0.00016 0.00015 -0.00002 0.00039 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">2.26125 2.97805 2.91791 2.93320 2.07614 2.97885 2.91650 2.93413 2.07618 2.08730 2.08433 2.69837 2.63632 2.64754 2.57472 2.06365 2.06374 2.70898 2.06847 2.68140 2.06936 2.68538 2.72022 2.06863 1.72041 1.72467 2.05780 1.84986 2.03019 2.03180 1.72069 1.72446 2.05885 1.84847 2.03012 2.03199 1.62904 1.97841 1.96521 1.97886 1.96365 1.93224 1.85439 2.31336 2.11530 1.85515 2.31600 2.11192 1.87497 2.16970 2.23585 1.87533 2.16893 2.23633 2.06158 2.13115 2.09044 2.06854 2.11994 2.09470 2.10459 2.09026 2.08834 2.10444 2.10049 2.07825 3.14707 3.13895 0.96100 -1.08571 2.98699 -0.92002 -2.96674 1.10597 -3.12376 1.11271 -1.09777 -0.62682 2.53251 1.14985 -1.97400 -2.84435 0.31499 0.61024 -2.60419 -1.16329 1.90546 2.83182 -0.38261 -0.96063 1.08571 -2.98795 0.91897 2.96531 -1.10834 3.12340 -1.11344 1.09608 0.62524 -2.53315 -1.15102 1.97379 2.84424 -0.31414 -0.60773 2.60589 1.16573 -1.90383 -2.83059 0.38304 0.00087 -3.12632 3.12718 -0.00001 3.12410 -0.02312 0.00242 3.13838 -3.12507 0.02218 -0.00228 -3.13821 -0.00140 3.06451 -3.06653 -0.00062 -0.00255 3.13802 -3.13865 0.00192 0.00213 -3.13792 3.13814 -0.00190 0.00028 3.14035 -3.14029 -0.00022</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">0.000265 0.000030 0.007157 0.000855</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">-1.316979e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">13 4 5 7 14 4 6 8 15 16 17 6 9 10 8 18 19 11 20 12 21 12 13 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.1968 1.5762 1.5441 1.552 1.0986 1.5766 1.5434 1.5525 1.0987 1.1046 1.103 1.4278 1.3951 1.4011 1.3625 1.0921 1.0921 1.4334 1.0946 1.4188 1.0951 1.4211 1.4395 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 16 2 2 6 3 3 5 2 2 8 3 3 7 5 5 11 6 6 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">5 7 14 7 14 14 6 8 15 8 15 15 3 16 17 16 17 17 6 9 9 5 10 10 8 18 18 7 19 19 11 20 20 12 21 21 12 13 13 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">98.5735 98.8175 117.9039 105.989 116.3085 116.4236 98.5884 98.8075 117.9663 105.9074 116.3011 116.437 93.3211 113.3521 112.5913 113.3787 112.5011 110.736 106.2544 132.5386 121.199 106.2946 132.6964 121.0018 107.4301 124.3737 128.0404 107.4526 124.3304 128.0649 118.1202 122.0927 119.7863 118.5218 121.4594 120.018 120.5854 119.7807 119.6339 120.5715 120.3538 119.0747</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">22</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3139</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 5 5 7 7 7 14 14 14 4 4 7 7 14 14 4 4 5 5 14 14 6 6 6 8 8 8 15 15 15 4 4 8 8 15 15 4 4 6 6 15 15 2 2 9 9 2 2 6 6 3 3 5 5 2 2 18 18 5 5 20 20 6 6 21 21 9 9 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">3 16 17 3 16 17 3 16 17 6 9 6 9 6 9 8 18 8 18 8 18 2 16 17 2 16 17 2 16 17 5 10 5 10 5 10 7 19 7 19 7 19 3 10 3 10 11 20 11 20 12 21 12 21 3 19 3 19 12 13 12 13 11 22 11 22 10 22 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">55.0614 -62.1962 171.1238 -52.7138 -169.9714 63.3486 -178.9929 63.7495 -62.9305 -35.9201 145.1282 65.8776 -113.074 -162.9696 18.0787 34.9737 -149.2511 -66.644 109.1312 162.2686 -21.9562 -55.04 62.1952 -171.1788 52.652 169.8872 -63.4868 178.9767 -63.7881 62.8379 35.8315 -145.1664 -65.943 113.0591 162.9657 -18.0322 -34.8239 149.3493 66.7886 -109.0382 -162.1975 21.9757 0.0487 -179.0957 179.1457 0.0013 178.9584 -1.3602 0.1351 179.8164 -179.0171 1.3132 -0.1345 -179.8042 -0.0844 175.538 -175.6565 -0.0341 -0.1391 179.8162 -179.8281 0.1272 0.129 -179.7926 179.8036 -0.118 0.0075 179.9301 -179.9479</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-4.4308"
                                 y3="-0.6849"
                                 z3="0.1439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.6557"
                                 y3="-1.2905"
                                 z3="-0.3580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.2004"
                                 y3="0.9135"
                                 z3="-0.2056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.4023"
                                 y3="-0.2413"
                                 z3="-1.2134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.3479"
                                 y3="-0.5339"
                                 z3="-0.2302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.6875"
                                 y3="0.8403"
                                 z3="-0.1351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.4524"
                                 y3="-1.0978"
                                 z3="0.9216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.7753" y3="0.2089" z3="1.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9581"
                                 y3="-0.9618"
                                 z3="-0.1561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.2728"
                                 y3="1.8112"
                                 z3="0.0359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9412"
                                 y3="0.0191"
                                 z3="0.0045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.6033"
                                 y3="1.3867"
                                 z3="0.0991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3154"
                                 y3="-0.3695"
                                 z3="0.0814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.6218"
                                 y3="-2.2909"
                                 z3="-0.7876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.6481"
                                 y3="1.8616"
                                 z3="-0.5003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.9287"
                                 y3="-0.0569"
                                 z3="-2.1880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.4586"
                                 y3="-0.4905"
                                 z3="-1.3848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.6822"
                                 y3="-1.8638"
                                 z3="1.6453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.3108"
                                 y3="0.6797"
                                 z3="1.8212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.2036"
                                 y3="-2.0165"
                                 z3="-0.2181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.0149"
                                 y3="2.8601"
                                 z3="0.1208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.3837"
                                 y3="2.1342"
                                 z3="0.2301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 9 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N/c13-7-8-1-4-11-9-2-3-10(6-9)12(11)5-8/h1-5,9-10H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,10,9,4,13,11,3,2,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.3,12.3,13.1/rA:22N1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s1s11;s2;s3;s4;s4;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.137111 0.000000 6.830069 2.275421 0.000000 6.980709 1.545944 1.545958 0.000000 4.795699 1.516284 2.351027 2.296270 0.000000 5.347997 2.351043 1.516310 2.296329 1.418731 0.000000 6.939290 1.519618 2.319356 2.300941 2.464457 2.826255 0.000000 7.313026 2.319182 1.519711 2.300916 2.826143 2.464430 1.349037 0.000000 3.496615 2.642112 3.673598 3.595732 1.376309 2.440493 3.579308 4.083292 0.000000 4.850891 3.673529 2.642140 3.595785 2.440404 1.376250 4.083315 3.579253 2.862871 0.000000 2.590976 3.845016 4.242281 4.518526 2.366616 2.757521 4.625177 4.826640 1.398014 2.448707 0.000000 3.505466 4.242337 3.845113 4.518614 2.757594 2.366679 4.826795 4.625228 2.448849 1.398007 1.411898 0.000000 1.160819 5.074756 5.670318 5.863875 3.680202 4.187326 5.874000 6.188472 2.442148 3.743653 1.430157 2.452721 0.000000 6.330947 1.089268 3.307821 2.234132 2.240662 3.332129 2.243825 3.289091 2.970048 4.592917 4.319548 4.971142 5.368695 0.000000 7.550529 3.307694 1.089118 2.234081 3.332011 2.240620 3.289095 2.243802 4.592901 2.970136 4.971047 4.319631 6.393709 4.287084 0.000000 6.802601 2.223780 2.223827 1.099157 2.561140 2.561239 3.320745 3.320750 3.644321 3.644466 4.448478 4.448576 5.722629 2.654442 2.654526 0.000000 8.038492 2.223683 2.223690 1.098749 3.318349 3.318399 2.588577 2.588573 4.608586 4.608639 5.598900 5.598988 6.931916 2.640440 2.640383 1.781497 0.000000 7.364698 2.322840 3.372144 3.298942 3.276445 3.802737 1.078567 2.169291 4.160580 4.982752 5.254842 5.596606 6.375729 2.688097 4.299229 4.304281 3.416176 0.000000 8.037900 3.371937 2.322836 3.298850 3.802610 3.276371 2.169248 1.078526 4.982745 4.160502 5.596454 5.254889 6.930675 4.299189 2.688014 4.304238 3.416087 2.625923 0.000000 3.509846 2.953345 4.491355 4.140588 2.146020 3.427018 3.938180 4.721991 1.084669 3.947429 2.176527 3.441242 2.694811 2.895257 5.473106 4.187104 5.042417 4.312194 5.639862 0.000000 5.662838 4.499737 2.967043 4.152304 3.431335 2.153704 4.732211 3.950736 3.946292 1.083472 3.434449 2.166655 4.617918 5.480582 2.911071 4.197264 5.055547 5.649219 4.325018 5.030814 0.000000 3.485021 5.328338 4.763813 5.534662 3.846072 3.352584 5.857633 5.561783 3.430263 2.144281 2.172637 1.088550 2.675573 6.054854 5.091837 5.407857 6.605257 6.606825 6.088883 4.338413 2.479938 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2272506 0.5403072 0.4827052</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.92436 -9.92422 -9.92287 -9.92243 -9.91876 -9.91046 -9.90986 -9.90924 -0.85412 -0.84641 -0.79431 -0.71868 -0.70346 -0.66263 -0.65497 -0.58878 -0.56673 -0.53319 -0.49915 -0.48622 -0.48265 -0.44678 -0.42587 -0.41238 -0.39766 -0.38095 -0.36058 -0.35490 -0.35064 -0.32957 -0.32138 -0.31729 -0.31385 -0.30275 -0.29617 -0.29378 -0.24665 -0.23395 -0.21655</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.07630 -0.05099 -0.03289 0.00298 0.04095 0.07013 0.09568 0.10019 0.10697 0.10886 0.11597 0.11764 0.12457 0.13621 0.15277 0.15873 0.16040 0.16562 0.18830 0.20300 0.20364 0.20835 0.22231 0.24574 0.25116 0.25162 0.26191 0.27007 0.27550 0.28429 0.29098 0.30373 0.31377 0.32517 0.34063 0.34889 0.35654 0.36319 0.36689 0.38034 0.38468 0.39705 0.40346 0.41138 0.42690 0.42868 0.44641 0.44974 0.45375 0.46246 0.48687 0.50440 0.52074 0.52688 0.55138 0.55347 0.56081 0.58814 0.60308 0.60429 0.63397 0.64747 0.67222 0.68391 0.69527 0.70714 0.77814 0.79471 0.81452 0.89854 0.92164 0.92702 0.94886 0.97475 0.98161 0.99161 1.03261 1.05287 1.05413 1.09630 1.15091 1.15546 1.16910 1.18651 1.21659 1.23862 1.31935 1.35635 1.39301 1.41249 1.45903 22.28272 22.45417 22.52209 22.56255 22.58227 22.62149 22.62873 22.67121 22.68029 22.70816 22.74672 22.80372 31.50434</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="148">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</array>
                     <array dataType="xsd:string"
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                            delimiter="|"
                            dictRef="x:label"
                            size="148">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">1.16035 0.82968 0.94522 0.74624 1.06865 0.83747 0.83646 0.15610 0.20461 0.22199 1.17426 0.81404 0.72420 0.65737 0.86180 0.92861 0.86725 0.07985 0.23869 0.07995 1.17426 0.81403 0.72429 0.65295 0.87174 0.92504 0.86084 0.09184 0.24460 0.06233 1.17439 0.81401 0.73408 0.64217 0.92717 0.80914 0.90263 0.28355 0.06694 0.15455 1.17435 0.81380 0.75517 0.37277 0.92769 0.91037 0.77164 -0.12568 -0.19199 0.20219 1.17437 0.81380 0.75795 0.37282 0.90929 0.93216 0.76034 -0.10058 -0.20831 0.19268 1.17444 0.81408 0.75538 0.50614 0.78743 0.93725 0.86749 0.17945 0.06804 0.12517 1.17444 0.81408 0.75529 0.50566 0.80514 0.91195 0.87538 0.21612 0.01646 0.14257 1.17429 0.81389 0.74759 0.59980 0.93062 0.95044 0.77260 0.16862 0.23422 0.22916 1.17431 0.81402 0.74927 0.55706 0.92572 0.95483 0.77311 0.08580 0.20530 0.23650 1.17426 0.81405 0.75557 0.36476 0.87836 0.93773 0.83586 -0.09635 -0.28485 0.20781 1.17437 0.81401 0.75424 0.55628 0.94109 0.91841 0.75930 0.15612 0.08154 0.23198 1.17454 0.81355 0.78454 0.31196 0.95549 0.80982 0.80092 0.16719 0.25736 0.20722 0.52090 0.20429 0.52102 0.20419 0.51840 0.23594 0.51715 0.22911 0.51833 0.22418 0.51840 0.22451 0.51772 0.20248 0.51985 0.21748 0.51678 0.22477</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.4487 1.1174 -0.3572</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5735</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.5345 -66.3062 -74.9161</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8519 0.9677 0.8394</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.6156 12.6128 4.0028 -4.8519 0.9677 0.8394</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">117.4643 4.3558 3.2440 -0.6764 30.9951 -0.3426 3.8671 -3.0592 2.5736 -2.2465</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3079.9811 -489.6110 -245.4081 -104.5902 34.6958 -4.5378 0.8057 13.5279 -4.1196 -479.8543 -422.2294 -133.6845 6.6650 5.0636 0.9403</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-4.507056"
                                 y3="-0.702494"
                                 z3="0.16765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.696905"
                                 y3="-1.30543"
                                 z3="-0.396637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.245452"
                                 y3="0.915613"
                                 z3="-0.241693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.465932"
                                 y3="-0.250381"
                                 z3="-1.279721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.365335"
                                 y3="-0.5412"
                                 z3="-0.23232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.707527"
                                 y3="0.84157"
                                 z3="-0.135115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.46949"
                                 y3="-1.109357"
                                 z3="0.935042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.794389"
                                 y3="0.210605"
                                 z3="1.027857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.961736"
                                 y3="-0.964509"
                                 z3="-0.154252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.280691"
                                 y3="1.818794"
                                 z3="0.042114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.978643"
                                 y3="0.029803"
                                 z3="0.024051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.635755"
                                 y3="1.405564"
                                 z3="0.120656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.360017"
                                 y3="-0.366847"
                                 z3="0.105224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.624133"
                                 y3="-2.335178"
                                 z3="-0.772586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.67028"
                                 y3="1.901313"
                                 z3="-0.47614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.985636"
                                 y3="-0.064012"
                                 z3="-2.256791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.531544"
                                 y3="-0.503392"
                                 z3="-1.41031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.634989"
                                 y3="-1.896675"
                                 z3="1.673531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.280368"
                                 y3="0.727675"
                                 z3="1.858034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.240815"
                                 y3="-2.020244"
                                 z3="-0.22989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.026984"
                                 y3="2.881641"
                                 z3="0.114432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.432384"
                                 y3="2.14414"
                                 z3="0.255464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 9 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N/c13-7-8-1-4-11-9-2-3-10(6-9)12(11)5-8/h1-5,9-10H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,10,9,4,13,11,3,2,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.3,12.3,13.1/rA:22N1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s1s11;s2;s3;s4;s4;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.258680 0.000000 6.955731 2.293021 0.000000 7.135954 1.576189 1.576597 0.000000 4.891440 1.544062 2.378494 2.365192 0.000000 5.446804 2.378418 1.543391 2.365262 1.427794 0.000000 7.030406 1.551999 2.352743 2.375506 2.472449 2.838285 0.000000 7.408428 2.352024 1.552458 2.375986 2.837880 2.470954 1.362525 0.000000 3.569533 2.691347 3.718678 3.677712 1.395136 2.459415 3.602895 4.109350 0.000000 4.922887 3.723462 2.697718 3.684111 2.462161 1.401054 4.115202 3.607503 2.872135 0.000000 2.636238 3.933126 4.324149 4.640320 2.426109 2.810660 4.681183 4.880794 1.433369 2.466548 0.000000 3.562370 4.327090 3.928756 4.639725 2.814044 2.423733 4.882734 4.677299 2.479339 1.418847 1.421134 0.000000 1.196768 5.167713 5.760759 5.989434 3.744674 4.250052 5.934902 6.249913 2.485212 3.776673 1.439484 2.472803 0.000000 6.414139 1.098642 3.351944 2.304819 2.257170 3.367233 2.265670 3.330481 2.991286 4.641937 4.382666 5.041617 5.430159 0.000000 7.662142 3.352160 1.098657 2.305924 3.367207 2.256491 3.331048 2.266252 4.637681 2.997270 5.036390 4.375371 6.468927 4.373803 0.000000 6.959930 2.254919 2.255613 1.104573 2.636583 2.637262 3.393326 3.393878 3.730759 3.737133 4.574555 4.574537 5.852079 2.737104 2.738970 0.000000 8.194430 2.244259 2.243496 1.102995 3.378456 3.377886 2.644962 2.645344 4.688270 4.694169 5.718727 5.717425 7.057556 2.720357 2.719753 1.816429 0.000000 7.396118 2.348440 3.424732 3.385346 3.258974 3.805825 1.092075 2.209737 4.140793 4.996742 5.264761 5.617425 6.382794 2.682836 4.364292 4.384946 3.500732 0.000000 8.096094 3.424093 2.348451 3.386061 3.804870 3.256551 2.210005 1.092122 4.990814 4.143579 5.613173 5.257973 6.954497 4.363982 2.682909 4.385759 3.501526 2.708831 0.000000 3.544409 3.028029 4.557791 4.239638 2.183414 3.463379 3.994139 4.779277 1.094616 3.966616 2.193530 3.466270 2.708698 2.932853 5.543997 4.283124 5.144865 4.319738 5.687845 0.000000 5.737586 4.556813 3.025897 4.238850 3.462656 2.182583 4.778477 3.991105 3.967218 1.095098 3.456894 2.183343 4.654231 5.543301 2.930025 4.283714 5.142606 5.687635 4.314892 5.061662 0.000000 3.523535 5.419944 4.861954 5.664276 3.908480 3.421737 5.922452 5.626216 3.463289 2.186584 2.174822 1.094662 2.681069 6.129968 5.160561 5.541323 6.734438 6.634559 6.100011 4.358613 2.519871 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1606018 0.5226662 0.4689156</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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4415 LenP2D= 15874.</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= 148 RedAO= T EigKep= 6.75D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-516.487023970314</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.519023298550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031999328236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.586976709343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067953410793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.349924121011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.237052588332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.632718343919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282794222907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.651886162788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019167818869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.652367187427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000481024639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.652391867237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024679810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.652396199509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004332272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.652414573488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018373978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.652412962261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001611226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.652414989569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002027308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.652414976438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.652415020543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.652415027191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.652415027484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.652415027507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.652415027509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-516.652415028</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">5.148166501748e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.601571936447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.691755844829e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62531833.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86082 IEndB=       86082 NGot=   939524096 MDV=   878646164</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646164 LenY=   878623819</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=  11026 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">2.14367549e+00 4.39626839e-01 -1.40534485e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.075285346 -0.021595910 0.004204430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003776426 -0.007836221 -0.011926818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007719963 0.006583700 -0.011065566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012486392 -0.001423350 -0.026852115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004749957 -0.000199434 0.004938633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008673966 -0.004494742 0.004544164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001279448 -0.008173591 0.010872060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004333200 0.005016677 0.011817830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008149250 -0.013680366 -0.001814621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001697031 0.006786440 0.000677189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019325628 0.010898855 0.002224421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013238671 0.006716532 0.001594956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065614103 0.020423271 -0.003614698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003172409 -0.007194368 0.001453175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000445829 0.007703354 0.002480760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003070895 0.000989194 -0.003928103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003698158 -0.000958479 0.001739227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000180641 -0.007941128 0.005576377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003641569 0.006214263 0.006597495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004169590 -0.005606586 -0.000301369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000966466 0.007414676 0.000424008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005755798 0.000357215 0.000358563</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075285346</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014704355</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">-516.663698748454</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663714664011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015915557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663714715335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663714854850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663715016202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663715028208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663715029050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663715029077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663715029078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-516.663715029</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.139416169757e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.579576221636e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.587227198602e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62531833.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86082 IEndB=       86082 NGot=   939524096 MDV=   878646164</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646164 LenY=   878623819</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=  11026 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="148">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-14.012359 -9.952755 -9.945588 -9.932833 -9.932366 -9.930414 -9.929938 -9.929060 -9.928296 -9.924935 -9.917276 -9.916733 -9.916190 -0.839969 -0.832725 -0.783594 -0.709853 -0.698367 -0.656702 -0.650835 -0.586692 -0.562907 -0.530634 -0.496879 -0.481611 -0.477522 -0.443084 -0.423776 -0.407782 -0.393641 -0.376453 -0.362000 -0.351936 -0.346089 -0.331199 -0.317951 -0.317329 -0.312531 -0.297691 -0.297486 -0.290541 -0.243182 -0.236025 -0.215967 -0.082090 -0.055664 -0.036119 -0.011021 0.031613 0.067585 0.089330 0.092869 0.100533 0.102223 0.110492 0.112958 0.118351 0.132248 0.148723 0.151505 0.154225 0.157630 0.180939 0.192322 0.197473 0.199609 0.213400 0.237543 0.249082 0.251965 0.261664 0.265647 0.267726 0.280861 0.284786 0.298693 0.310971 0.320517 0.332276 0.336256 0.349958 0.353813 0.366759 0.374512 0.376689 0.385516 0.395707 0.403225 0.415708 0.423100 0.431513 0.440976 0.445414 0.449985 0.471292 0.495701 0.511894 0.514386 0.535654 0.556787 0.564875 0.578027 0.589017 0.598850 0.613945 0.638673 0.652711 0.670852 0.696688 0.705739 0.766472 0.785685 0.814255 0.863656 0.913806 0.925232 0.941730 0.957105 0.973551 0.984737 1.027737 1.041264 1.051885 1.085262 1.139984 1.153579 1.167721 1.176913 1.193791 1.231002 1.313859 1.341055 1.375957 1.393374 1.442950 22.278483 22.445709 22.511003 22.556972 22.576405 22.614680 22.622017 22.650207 22.665757 22.685002 22.724990 22.780059 31.487159</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">22.048186 15.955697 15.947582 15.957875 15.957880 15.953526 15.955173 15.953566 15.953385 15.954675 15.957148 15.955349 15.957378 1.498311 2.040026 1.532690 1.625066 1.639449 1.541526 1.534667 1.530378 1.529229 1.290416 1.432128 1.152854 1.161433 1.280861 1.350881 1.292363 1.224011 1.082215 1.245300 1.339154 1.148672 1.328799 1.284152 1.431766 1.382280 1.307866 1.929879 1.483424 1.199540 1.322062 1.321994 1.513653 1.434030 1.446262 1.873642 1.789811 1.232552 1.263650 1.166082 1.478996 1.323677 1.233425 1.199059 1.117164 1.285294 1.273781 1.300179 1.648085 1.425760 1.338373 1.496006 1.106676 1.272537 1.517533 1.320358 1.343861 1.277714 1.104805 1.252544 1.406638 1.583719 1.311959 1.462508 1.434536 1.393641 1.639075 1.924489 1.748903 1.800582 1.852597 1.728114 1.728551 1.707642 1.838407 1.665296 1.900953 1.691034 2.334432 1.946413 2.133786 1.812677 1.922079 1.822276 2.265840 1.730659 2.255242 1.812894 1.710293 2.238813 2.502634 2.061155 2.612491 1.944220 3.236791 2.272329 2.003053 1.928123 2.487876 2.470979 2.332288 3.745152 2.976460 2.895345 2.996095 3.004417 2.930894 3.105104 3.045053 3.166651 3.038739 3.162133 2.703740 3.003692 2.612502 2.753681 2.705499 2.650969 2.818573 3.770920 3.050338 2.958017 2.892920 57.411129 57.402469 57.410260 57.412348 57.409461 57.406104 57.417055 57.377534 57.394695 57.382950 57.399578 57.386530 80.059445</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.139416169757D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT838.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T02:37:19.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.006766 -0.426017 -0.421935 -0.508638 0.389696 0.395459 -0.214891 -0.217110 -0.621240 -0.475914 0.412788 -0.387345 -0.282586 0.274811 0.274790 0.245661 0.253743 0.257486 0.257089 0.279802 0.262668 0.258449</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="39">-9.93041 -9.92994 -9.92906 -9.92830 -9.92494 -9.91728 -9.91673 -9.91619 -0.83997 -0.83273 -0.78359 -0.70985 -0.69837 -0.65670 -0.65083 -0.58669 -0.56291 -0.53063 -0.49688 -0.48161 -0.47752 -0.44308 -0.42378 -0.40778 -0.39364 -0.37645 -0.36200 -0.35194 -0.34609 -0.33120 -0.31795 -0.31733 -0.31253 -0.29769 -0.29749 -0.29054 -0.24318 -0.23603 -0.21597</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.08209 -0.05566 -0.03612 -0.01102 0.03161 0.06759 0.08933 0.09287 0.10053 0.10222 0.11049 0.11296 0.11835 0.13225 0.14872 0.15150 0.15423 0.15763 0.18094 0.19232 0.19747 0.19961 0.21340 0.23754 0.24908 0.25197 0.26166 0.26565 0.26773 0.28086 0.28479 0.29869 0.31097 0.32052 0.33228 0.33626 0.34996 0.35381 0.36676 0.37451 0.37669 0.38552 0.39571 0.40322 0.41571 0.42310 0.43151 0.44098 0.44541 0.44999 0.47129 0.49570 0.51189 0.51439 0.53565 0.55679 0.56488 0.57803 0.58902 0.59885 0.61394 0.63867 0.65271 0.67085 0.69669 0.70574 0.76647 0.78568 0.81425 0.86366 0.91381 0.92523 0.94173 0.95710 0.97355 0.98474 1.02774 1.04126 1.05189 1.08526 1.13998 1.15358 1.16772 1.17691 1.19379 1.23100 1.31386 1.34106 1.37596 1.39337 1.44295 22.27848 22.44571 22.51100 22.55697 22.57640 22.61468 22.62202 22.65021 22.66576 22.68500 22.72499 22.78006 31.48716</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-14.01236 -9.95275 -9.94559 -9.93283 -9.93237 -9.93041 -9.92994 -9.92906 -9.92830 -9.92494 -9.91728 -9.91673 -9.91619 -0.83997 -0.83273 -0.78359 -0.70985 -0.69837 -0.65670 -0.65083 -0.58669 -0.56291 -0.53063 -0.49688 -0.48161 -0.47752 -0.44308 -0.42378 -0.40778 -0.39364 -0.37645 -0.36200 -0.35194 -0.34609 -0.33120 -0.31795 -0.31733 -0.31253 -0.29769 -0.29749 -0.29054 -0.24318 -0.23603 -0.21597 -0.08209 -0.05566 -0.03612 -0.01102 0.03161 0.06759 0.08933 0.09287 0.10053 0.10222 0.11049 0.11296 0.11835 0.13225 0.14872 0.15150 0.15423 0.15763 0.18094 0.19232 0.19747 0.19961 0.21340 0.23754 0.24908 0.25197 0.26166 0.26565 0.26773 0.28086 0.28479 0.29869 0.31097 0.32052 0.33228 0.33626 0.34996 0.35381 0.36676 0.37451 0.37669 0.38552 0.39571 0.40322 0.41571 0.42310 0.43151 0.44098 0.44541 0.44999 0.47129 0.49570 0.51189 0.51439 0.53565 0.55679 0.56488 0.57803 0.58902 0.59885 0.61394 0.63867 0.65271 0.67085 0.69669 0.70574 0.76647 0.78568 0.81425 0.86366 0.91381 0.92523 0.94173 0.95710 0.97355 0.98474 1.02774 1.04126 1.05189 1.08526 1.13998 1.15358 1.16772 1.17691 1.19379 1.23100 1.31386 1.34106 1.37596 1.39337 1.44295 22.27848 22.44571 22.51100 22.55697 22.57640 22.61468 22.62202 22.65021 22.66576 22.68500 22.72499 22.78006 31.48716</array>
                        <matrix cols="148"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="148">0.59301 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04391 -0.09976 0.03169 -0.01912 -0.01406 -0.01309 0.00048 -0.01945 -0.01507 -0.00337 0.01662 0.00536 0.00952 0.01431 0.00759 -0.01147 -0.00622 -0.00510 0.00724 -0.01246 0.00156 -0.01078 -0.00890 -0.01975 -0.00978 0.00521 0.07184 -0.00158 -0.00011 0.00030 0.00004 -0.00006 -0.00018 -0.00047 -0.00028 -0.00019 -0.02391 0.00371 -0.02669 0.00376 0.00264 0.01458 0.00684 -0.00027 0.01870 -0.00708 0.00483 0.01660 -0.00384 -0.00976 -0.02107 -0.00002 -0.00032 0.00299 0.01293 -0.01740 0.01612 -0.00229 -0.02205 -0.01012 -0.00576 -0.00386 0.00168 -0.00181 -0.00178 0.00591 0.00171 -0.00246 0.00945 0.00696 -0.00030 0.00793 -0.00086 0.01614 0.00226 0.00224 -0.01375 0.01400 0.00751 -0.00376 -0.00594 -0.01360 0.00469 0.00081 0.00206 0.00038 -0.00005 -0.00226 -0.00074 -0.00685 0.00199 0.00309 -0.00110 0.00201 0.00042 -0.01011 0.00947 0.00153 0.01252 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                           <scalar dataType="xsd:string" dictRef="x:label">2   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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">4   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">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="148">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="148">1.16044 0.82964 0.95189 0.76663 1.04329 0.82882 0.83189 0.16455 0.21681 0.23520 1.17435 0.81405 0.72222 0.68234 0.84532 0.91974 0.85122 0.08244 0.24214 0.08122 1.17435 0.81405 0.72227 0.67822 0.85492 0.91634 0.84510 0.08883 0.25005 0.06739 1.17444 0.81408 0.73342 0.65008 0.92214 0.79944 0.89366 0.26308 0.07911 0.15328 1.17439 0.81384 0.75390 0.39937 0.91560 0.90409 0.76554 -0.12697 -0.18754 0.20680 1.17442 0.81385 0.75629 0.40646 0.89841 0.92320 0.75273 -0.09680 -0.19889 0.19666 1.17449 0.81412 0.75466 0.52267 0.77595 0.92874 0.86124 0.18730 0.06585 0.11836 1.17449 0.81412 0.75454 0.52214 0.79257 0.90417 0.86943 0.22177 0.01818 0.13356 1.17435 0.81394 0.74693 0.61954 0.91498 0.93825 0.76711 0.15683 0.23121 0.23627 1.17436 0.81406 0.74848 0.57241 0.91115 0.94453 0.76934 0.07940 0.19937 0.24328 1.17431 0.81410 0.75420 0.38858 0.86753 0.92857 0.82964 -0.10356 -0.27321 0.21330 1.17441 0.81404 0.75428 0.57092 0.93272 0.91227 0.75457 0.15053 0.07976 0.23499 1.17460 0.81362 0.78690 0.34211 0.94221 0.79733 0.78834 0.15112 0.25990 0.21428 0.51693 0.21922 0.51699 0.21940 0.51430 0.24332 0.51362 0.24078 0.51210 0.23923 0.51216 0.23982 0.51345 0.21616 0.51491 0.23324 0.51343 0.23060</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.029155 -0.415040 -0.411511 -0.482732 0.380957 0.373671 -0.203382 -0.204960 -0.599419 -0.456387 0.406536 -0.378506 -0.270419 0.263851 0.263614 0.242382 0.245601 0.248671 0.248021 0.270385 0.251856 0.255967</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">2.16717720e+00 4.52625033e-01 -1.36411062e-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">5.5084 1.1505 -0.3467</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6379</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.3906 -66.4053 -75.1972</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9197 0.9900 0.9229</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.0596 12.9257 4.1339 -4.9197 0.9900 0.9229</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">119.4693 4.6117 3.3641 -0.1604 32.8808 -1.6647 4.9170 -2.9605 3.0928 -2.1698</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3196.1630 -498.1683 -255.4538 -107.7605 42.9589 -4.2572 -0.6029 24.0193 -5.3478 -495.5320 -439.3665 -137.8056 9.2834 9.7083 1.3782</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">-516.663715</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.38E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.084E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.6833803,9.6099409,3.0734394,-3.6577072,0.7360761,0.6861855</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H9N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1671772 0.452625 -0.1364111</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-4.50705567"
                        y3="-0.70249398"
                        z3="0.1676504">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002963 0.000023531 0.000151510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000044056 0.000012395 -0.000060557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000066169 0.000032359 -0.000060888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000037993 0.000000443 0.000106135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006665 -0.000095703 -0.000016067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000061848 0.000060794 0.000012893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000045883 0.000070853 0.000065292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000029452 -0.000109838 0.000050889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016705 -0.000019606 0.000008097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025476 0.000009350 -0.000024678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011663 0.000137444 0.000130945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000022062 -0.000067753 0.000034325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007191 -0.000065012 -0.000291785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001818 -0.000022876 0.000006026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017986 0.000014327 0.000010163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010893 0.000002898 -0.000060880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015219 -0.000002570 -0.000045678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000030272 -0.000047024 -0.000022250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002437 0.000051221 -0.000016969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008908 -0.000019740 0.000011919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001610 0.000015398 0.000008448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003794 0.000019111 0.000003111</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.69690492"
                        y3="-1.30543029"
                        z3="-0.39663652"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.24545248"
                        y3="0.91561342"
                        z3="-0.24169284"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.46593172"
                        y3="-0.25038071"
                        z3="-1.27972149"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.36533521"
                        y3="-0.54119992"
                        z3="-0.23231963"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7075269"
                        y3="0.84156955"
                        z3="-0.13511547"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.46948991"
                        y3="-1.10935675"
                        z3="0.93504201"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.79438934"
                        y3="0.21060547"
                        z3="1.0278569"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.96173612"
                        y3="-0.96450873"
                        z3="-0.15425248"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.28069102"
                        y3="1.8187945"
                        z3="0.04211407"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97864302"
                        y3="0.0298033"
                        z3="0.02405062"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6357554"
                        y3="1.40556424"
                        z3="0.12065627"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.36001685"
                        y3="-0.36684683"
                        z3="0.10522442"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.62413323"
                        y3="-2.33517752"
                        z3="-0.77258648"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.67027993"
                        y3="1.9013126"
                        z3="-0.47613961"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.98563621"
                        y3="-0.06401204"
                        z3="-2.25679103"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.53154367"
                        y3="-0.50339216"
                        z3="-1.41030963"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.6349894"
                        y3="-1.8966754"
                        z3="1.67353132"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.28036758"
                        y3="0.72767475"
                        z3="1.85803417"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.24081457"
                        y3="-2.02024428"
                        z3="-0.22989045"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.02698374"
                        y3="2.88164074"
                        z3="0.11443179"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.43238408"
                        y3="2.14414003"
                        z3="0.25546366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9N/c13-7-8-1-4-11-9-2-3-10(6-9)12(11)5-8/h1-5,9-10H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,10,9,4,13,11,3,2,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.3,12.3,13.1/rA:22N1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s1s11;s2;s3;s4;s4;s7;s8;s9;s10;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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000140100</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H9N)]</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">#pfreq=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="N"
                        id="a1"
                        x3="-4.50706"
                        y3="-0.70249"
                        z3="0.16765"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.69691"
                        y3="-1.30543"
                        z3="-0.39664"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.24545"
                        y3="0.91561"
                        z3="-0.24169"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.46593"
                        y3="-0.25038"
                        z3="-1.27972"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.36534"
                        y3="-0.5412"
                        z3="-0.23232"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.70753"
                        y3="0.84157"
                        z3="-0.13512"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.46949"
                        y3="-1.10936"
                        z3="0.93504"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.79439"
                        y3="0.21061"
                        z3="1.02786"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.96174"
                        y3="-0.96451"
                        z3="-0.15425"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.28069"
                        y3="1.81879"
                        z3="0.04211"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97864"
                        y3="0.0298"
                        z3="0.02405"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.63576"
                        y3="1.40556"
                        z3="0.12066"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.36002"
                        y3="-0.36685"
                        z3="0.10522"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.62413"
                        y3="-2.33518"
                        z3="-0.77259"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.67028"
                        y3="1.90131"
                        z3="-0.47614"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.98564"
                        y3="-0.06401"
                        z3="-2.25679"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.53154"
                        y3="-0.50339"
                        z3="-1.41031"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.63499"
                        y3="-1.89668"
                        z3="1.67353"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.28037"
                        y3="0.72768"
                        z3="1.85803"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.24082"
                        y3="-2.02024"
                        z3="-0.22989"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.02698"
                        y3="2.88164"
                        z3="0.11443"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.43238"
                        y3="2.14414"
                        z3="0.25546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 9 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</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/C12H9N/c13-7-8-1-4-11-9-2-3-10(6-9)12(11)5-8/h1-5,9-10H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,10,9,4,13,11,3,2,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.3,12.3,13.1/rA:22N1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s1s11;s2;s3;s4;s4;s7;s8;s9;s10;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-22753.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=000140100-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000140100</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000292 0.000061 0.007172 0.001237</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">-8.673087e-07</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">690.2481878774</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-4.507056"
                                 y3="-0.702494"
                                 z3="0.16765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.696905"
                                 y3="-1.30543"
                                 z3="-0.396637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.245452"
                                 y3="0.915613"
                                 z3="-0.241693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.465932"
                                 y3="-0.250381"
                                 z3="-1.279721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.365335"
                                 y3="-0.5412"
                                 z3="-0.23232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.707527"
                                 y3="0.84157"
                                 z3="-0.135115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.46949"
                                 y3="-1.109357"
                                 z3="0.935042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.794389"
                                 y3="0.210605"
                                 z3="1.027857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.961736"
                                 y3="-0.964509"
                                 z3="-0.154252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.280691"
                                 y3="1.818794"
                                 z3="0.042114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.978643"
                                 y3="0.029803"
                                 z3="0.024051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.635755"
                                 y3="1.405564"
                                 z3="0.120656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.360017"
                                 y3="-0.366847"
                                 z3="0.105224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.624133"
                                 y3="-2.335178"
                                 z3="-0.772586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.67028"
                                 y3="1.901313"
                                 z3="-0.47614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.985636"
                                 y3="-0.064012"
                                 z3="-2.256791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.531544"
                                 y3="-0.503392"
                                 z3="-1.41031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.634989"
                                 y3="-1.896675"
                                 z3="1.673531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.280368"
                                 y3="0.727675"
                                 z3="1.858034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.240815"
                                 y3="-2.020244"
                                 z3="-0.22989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.026984"
                                 y3="2.881641"
                                 z3="0.114432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.432384"
                                 y3="2.14414"
                                 z3="0.255464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 9 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N/c13-7-8-1-4-11-9-2-3-10(6-9)12(11)5-8/h1-5,9-10H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,10,9,4,13,11,3,2,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.3,12.3,13.1/rA:22N1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s1s11;s2;s3;s4;s4;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.258681 0.000000 6.955731 2.293021 0.000000 7.135955 1.576188 1.576596 0.000000 4.891440 1.544062 2.378494 2.365192 0.000000 5.446804 2.378418 1.543391 2.365263 1.427794 0.000000 7.030407 1.551999 2.352743 2.375506 2.472449 2.838286 0.000000 7.408428 2.352024 1.552458 2.375986 2.837880 2.470954 1.362525 0.000000 3.569533 2.691347 3.718677 3.677712 1.395135 2.459416 3.602895 4.109349 0.000000 4.922887 3.723461 2.697718 3.684111 2.462161 1.401054 4.115202 3.607503 2.872135 0.000000 2.636238 3.933126 4.324148 4.640320 2.426109 2.810660 4.681183 4.880794 1.433370 2.466547 0.000000 3.562371 4.327089 3.928755 4.639725 2.814044 2.423732 4.882734 4.677298 2.479339 1.418847 1.421134 0.000000 1.196768 5.167713 5.760758 5.989434 3.744674 4.250053 5.934903 6.249913 2.485212 3.776673 1.439484 2.472804 0.000000 6.414139 1.098642 3.351944 2.304819 2.257170 3.367234 2.265670 3.330481 2.991285 4.641936 4.382666 5.041617 5.430159 0.000000 7.662143 3.352161 1.098658 2.305924 3.367208 2.256491 3.331049 2.266253 4.637681 2.997270 5.036390 4.375371 6.468927 4.373804 0.000000 6.959930 2.254918 2.255613 1.104574 2.636582 2.637262 3.393326 3.393878 3.730760 3.737133 4.574555 4.574536 5.852079 2.737105 2.738970 0.000000 8.194430 2.244259 2.243496 1.102995 3.378457 3.377886 2.644963 2.645345 4.688270 4.694169 5.718728 5.717425 7.057556 2.720358 2.719753 1.816430 0.000000 7.396117 2.348439 3.424731 3.385345 3.258974 3.805824 1.092074 2.209736 4.140792 4.996741 5.264760 5.617424 6.382794 2.682835 4.364292 4.384945 3.500732 0.000000 8.096095 3.424093 2.348452 3.386061 3.804871 3.256551 2.210005 1.092122 4.990814 4.143579 5.613173 5.257973 6.954497 4.363983 2.682909 4.385759 3.501527 2.708832 0.000000 3.544409 3.028029 4.557790 4.239638 2.183414 3.463380 3.994139 4.779277 1.094615 3.966615 2.193529 3.466269 2.708697 2.932853 5.543998 4.283125 5.144866 4.319738 5.687845 0.000000 5.737587 4.556813 3.025898 4.238851 3.462657 2.182583 4.778478 3.991106 3.967218 1.095099 3.456895 2.183343 4.654231 5.543301 2.930026 4.283714 5.142607 5.687635 4.314892 5.061662 0.000000 3.523535 5.419944 4.861954 5.664276 3.908480 3.421737 5.922452 5.626216 3.463289 2.186584 2.174823 1.094662 2.681069 6.129968 5.160561 5.541323 6.734439 6.634559 6.100011 4.358612 2.519870 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H9N</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="N"
                                 id="a1"
                                 x3="-4.589644"
                                 y3="-0.740333"
                                 z3="0.13447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.626517"
                                 y3="-1.299081"
                                 z3="-0.332683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.153357"
                                 y3="0.92971"
                                 z3="-0.219218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.398258"
                                 y3="-0.256648"
                                 z3="-1.228294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.286159"
                                 y3="-0.543568"
                                 z3="-0.203184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.614827"
                                 y3="0.844048"
                                 z3="-0.131794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.379052"
                                 y3="-1.066931"
                                 z3="1.004664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.69104"
                                 y3="0.257642"
                                 z3="1.072813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.038085"
                                 y3="-0.977107"
                                 z3="-0.133738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.384272"
                                 y3="1.815896"
                                 z3="0.010561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.066034"
                                 y3="0.011587"
                                 z3="0.008928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.736601"
                                 y3="1.39219"
                                 z3="0.079882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.444851"
                                 y3="-0.395725"
                                 z3="0.08016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.567947"
                                 y3="-2.33742"
                                 z3="-0.686851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.572677"
                                 y3="1.913868"
                                 z3="-0.469526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.92976"
                                 y3="-0.096055"
                                 z3="-2.215615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.467739"
                                 y3="-0.502763"
                                 z3="-1.338902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.541339"
                                 y3="-1.836379"
                                 z3="1.762449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.16105"
                                 y3="0.797131"
                                 z3="1.897903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.306817"
                                 y3="-2.036735"
                                 z3="-0.189907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.140926"
                                 y3="2.882331"
                                 z3="0.062912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.541458"
                                 y3="2.126269"
                                 z3="0.187662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 9 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N/c13-7-8-1-4-11-9-2-3-10(6-9)12(11)5-8/h1-5,9-10H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,10,9,4,13,11,3,2,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.3,12.3,13.1/rA:22N1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s1s11;s2;s3;s4;s4;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1606021 0.5226662 0.4689156</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= 4656 NPrTT= 24171 LenC2= 4415 LenP2D= 15874.</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= 148 RedAO= T EigKep= 6.75D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-516.516776774674</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.537123662975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020346888301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.587806726355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050683063379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.430702780623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.157103945731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.654099520490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223396739867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663088625830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008989105339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663598827515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000510201685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663635775563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036948049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663642040126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006264562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663708672651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066632525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663706360904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002311746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663709040228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002679324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663709036678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663709081782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663709087553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663709087840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663709087878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.663709087860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-516.663709088</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">5.139416365927e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.579576254813e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.587227212551e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62532077.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86326 IEndB=       86326 NGot=   939524096 MDV=   878645920</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878645920 LenY=   878623575</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523724 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=62452381.</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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 6.63D-15 1.45D-09 XBig12= 4.01D+02 8.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 6.63D-15 1.45D-09 XBig12= 1.97D+02 4.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.63D-15 1.45D-09 XBig12= 1.23D+00 1.86D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.63D-15 1.45D-09 XBig12= 7.21D-04 2.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.63D-15 1.45D-09 XBig12= 2.19D-07 9.46D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.63D-15 1.45D-09 XBig12= 2.57D-11 5.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.63D-15 1.45D-09 XBig12= 3.22D-15 4.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 316 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 126.00 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">183.290 7.405 119.682 -0.246 1.294 75.027</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">348.855 36.253 265.526 -3.815 5.588 118.636</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">PT909.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T02:41:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-14.01236 -9.95276 -9.94559 -9.93283 -9.93236 -9.93042 -9.92994 -9.92906 -9.92830 -9.92494 -9.91728 -9.91673 -9.91618 -0.83997 -0.83273 -0.78359 -0.70985 -0.69837 -0.65670 -0.65083 -0.58669 -0.56291 -0.53063 -0.49688 -0.48161 -0.47752 -0.44308 -0.42378 -0.40778 -0.39364 -0.37645 -0.36200 -0.35193 -0.34609 -0.33120 -0.31795 -0.31733 -0.31253 -0.29769 -0.29749 -0.29054 -0.24318 -0.23602 -0.21597</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.08209 -0.05567 -0.03612 -0.01102 0.03161 0.06758 0.08933 0.09287 0.10053 0.10222 0.11049 0.11296 0.11835 0.13225 0.14872 0.15151 0.15423 0.15763 0.18094 0.19232 0.19747 0.19960 0.21339 0.23754 0.24908 0.25195 0.26166 0.26564 0.26772 0.28086 0.28478 0.29869 0.31097 0.32051 0.33228 0.33625 0.34995 0.35381 0.36677 0.37451 0.37669 0.38551 0.39570 0.40322 0.41571 0.42310 0.43151 0.44097 0.44541 0.45000 0.47129 0.49569 0.51189 0.51439 0.53565 0.55677 0.56489 0.57802 0.58902 0.59885 0.61395 0.63867 0.65272 0.67085 0.69669 0.70575 0.76647 0.78568 0.81426 0.86365 0.91381 0.92524 0.94172 0.95710 0.97355 0.98473 1.02773 1.04126 1.05188 1.08526 1.13999 1.15357 1.16772 1.17692 1.19379 1.23101 1.31385 1.34105 1.37595 1.39337 1.44295 22.27848 22.44571 22.51100 22.55697 22.57640 22.61468 22.62202 22.65021 22.66576 22.68501 22.72499 22.78006 31.48716</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">N C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.029153 -0.415063 -0.411551 -0.482726 0.380975 0.373629 -0.203353 -0.204939 -0.599393 -0.456385 0.406535 -0.378489 -0.270423 0.263850 0.263614 0.242381 0.245601 0.248660 0.248006 0.270393 0.251866 0.255966</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.029153 -0.151213 -0.147937 0.005256 0.380975 0.373629 0.045307 0.043067 -0.328999 -0.204519 0.406535 -0.122523 -0.270423</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">2.16470580e+00 4.69210301e-01 -1.17082088e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.83290346e+02 7.40479081e+00 1.19682464e+02 -2.45966557e-01 1.29448846e+00 7.50271795e+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">-11.7113 0.0003 0.0004 0.0007 9.6451 15.0863 79.0138 133.0344 156.8671</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">78.9762 133.0285 156.8621 210.7010 332.4510 347.1112 378.0696 438.4368 471.8061 496.5440 529.7948 550.1562 587.2707 638.5867 687.1231 711.3598 739.4678 756.1615 809.9793 831.4426 853.5759 877.0715 882.8168 904.6182 914.6439 922.9648 941.3862 960.1881 967.1548 1013.7829 1053.3596 1076.2775 1119.0666 1123.8327 1143.2881 1175.7760 1202.5176 1215.9854 1224.0001 1228.4512 1256.6412 1289.1558 1298.8106 1367.7689 1433.8281 1456.8235 1472.6629 1577.1290 1586.3469 1619.4993 2173.6156 3019.9998 3100.3105 3100.9191 3106.5881 3139.3231 3151.3806 3164.6682 3172.4658 3204.8443</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">5.9401 8.3477 4.1390 4.9563 4.2749 4.6579 3.5927 3.8228 3.4400 4.1763 2.7364 4.9587 4.1283 4.0976 4.3033 2.8386 2.8041 4.9945 3.7031 2.6596 1.6116 2.3143 2.1397 2.6079 1.4749 2.1555 3.2812 1.8284 1.4209 1.4348 2.2753 1.2152 1.2678 1.5601 1.4667 2.0608 1.7382 2.9725 1.5713 1.4617 1.3892 1.3761 1.5007 4.9176 4.6413 2.4336 1.1533 5.8226 7.1395 7.4065 12.6320 1.0592 1.1062 1.0899 1.0934 1.0891 1.0932 1.0967 1.0875 1.1105</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="1.696905"
                        y3="-1.30543"
                        z3="-0.396637"/>
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                        id="a3"
                        x3="2.245452"
                        y3="0.915613"
                        z3="-0.241693"/>
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                        id="a4"
                        x3="2.465932"
                        y3="-0.250381"
                        z3="-1.279721"/>
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                        id="a5"
                        x3="0.365335"
                        y3="-0.5412"
                        z3="-0.23232"/>
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                        id="a6"
                        x3="0.707527"
                        y3="0.84157"
                        z3="-0.135115"/>
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                        id="a7"
                        x3="2.46949"
                        y3="-1.109357"
                        z3="0.935042"/>
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                        id="a8"
                        x3="2.794389"
                        y3="0.210605"
                        z3="1.027857"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.961736"
                        y3="-0.964509"
                        z3="-0.154252"/>
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                        id="a10"
                        x3="-0.280691"
                        y3="1.818794"
                        z3="0.042114"/>
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                        id="a11"
                        x3="-1.978643"
                        y3="0.029803"
                        z3="0.024051"/>
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                        id="a12"
                        x3="-1.635755"
                        y3="1.405564"
                        z3="0.120656"/>
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                        id="a13"
                        x3="-3.360017"
                        y3="-0.366847"
                        z3="0.105224"/>
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                        id="a14"
                        x3="1.624133"
                        y3="-2.335178"
                        z3="-0.772586"/>
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                        id="a15"
                        x3="2.67028"
                        y3="1.901313"
                        z3="-0.47614"/>
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                        id="a16"
                        x3="1.985636"
                        y3="-0.064012"
                        z3="-2.256791"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.531544"
                        y3="-0.503392"
                        z3="-1.41031"/>
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                        id="a18"
                        x3="2.634989"
                        y3="-1.896675"
                        z3="1.673531"/>
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                        id="a19"
                        x3="3.280368"
                        y3="0.727675"
                        z3="1.858034"/>
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                        id="a20"
                        x3="-1.240815"
                        y3="-2.020244"
                        z3="-0.22989"/>
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                        id="a21"
                        x3="-0.026984"
                        y3="2.881641"
                        z3="0.114432"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.432384"
                        y3="2.14414"
                        z3="0.255464"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9N/c13-7-8-1-4-11-9-2-3-10(6-9)12(11)5-8/h1-5,9-10H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,10,9,4,13,11,3,2,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.3,12.3,13.1/rA:22N1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s1s11;s2;s3;s4;s4;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
