<?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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266827</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.53774"
                        y3="2.89934"
                        z3="-1.4247"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.53669"
                        y3="-2.89779"
                        z3="-1.42772"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.73705"
                        y3="-0.0709"
                        z3="0.47539"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.73715"
                        y3="0.07066"
                        z3="0.47502"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.55846"
                        y3="0.87158"
                        z3="-0.17834"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.55817"
                        y3="-0.87118"
                        z3="-0.18011"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.33285"
                        y3="-1.15388"
                        z3="1.1388"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.33334"
                        y3="1.15302"
                        z3="1.1391"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.95592"
                        y3="0.72135"
                        z3="-0.16702"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.95564"
                        y3="-0.72094"
                        z3="-0.16948"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.72232"
                        y3="-1.2971"
                        z3="1.14947"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.72281"
                        y3="1.29624"
                        z3="1.14908"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.53338"
                        y3="-0.3617"
                        z3="0.49752"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.53349"
                        y3="0.36147"
                        z3="0.49575"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.98799"
                        y3="1.99109"
                        z3="-0.86854"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.98731"
                        y3="-1.99004"
                        z3="-0.87104"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.70475"
                        y3="-1.8891"
                        z3="1.64461"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.70553"
                        y3="1.88774"
                        z3="1.6460"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.58469"
                        y3="1.45078"
                        z3="-0.68047"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.58411"
                        y3="-1.44988"
                        z3="-0.68401"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.17543"
                        y3="-2.14525"
                        z3="1.66484"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.17623"
                        y3="2.1439"
                        z3="1.66499"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.61715"
                        y3="-0.47994"
                        z3="0.50464"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.61726"
                        y3="0.47972"
                        z3="0.50233"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C14H8N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</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/C14H8N2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:24N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6119.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=000266827.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266827</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">15 16 4 5 7 6 8 9 15 10 16 11 17 12 18 13 19 14 20 13 21 14 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.1563 1.1563 1.481 1.4108 1.4028 1.4108 1.4028 1.4056 1.4336 1.4056 1.4336 1.3969 1.0913 1.3969 1.0913 1.3957 1.0914 1.3957 1.0914 1.3992 1.091 1.3992 1.091 1.0902 1.0902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 7 7 6 8 8 9 15 15 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">121.0375 119.7803 119.1817 121.0379 119.7799 119.1817 120.2481 120.8704 118.8809 120.2481 120.8708 118.8804 120.3463 119.6603 119.9928 120.3463 119.6598 119.9933 119.8759 119.841 120.2829 119.8759 119.8406 120.2832 120.2968 119.7644 119.9382 120.2968 119.7648 119.9377 120.0508 119.904 120.0448 120.0508 119.9045 120.0442</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">1 2 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">15 16 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">5 6 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">8 7 8 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4193</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4156</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6265</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6238</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 15 15 4 4 16 16 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">6 8 6 8 9 15 9 15 11 17 11 17 10 16 10 16 12 18 12 18 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-114.4441 65.8117 65.812 -113.9322 -179.9726 0.3264 -0.2272 -179.9281 179.8414 -0.4254 0.0927 179.826 -179.973 0.3264 -0.2273 -179.928 179.8417 -0.4251 0.0928 179.826 0.2294 -179.5976 179.9363 0.1093 0.2296 -179.5973 179.9361 0.1093 0.04 179.7478 -179.6924 0.0155 0.0401 179.7477 -179.6923 0.0153 -0.0953 -179.8591 179.7309 -0.0329 -0.0954 -179.8589 179.7307 -0.0329 -0.0392 179.7242 -179.7465 0.0169 -0.0393 179.724 -179.7464 0.0168</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">127</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5904 LenP2D= 20505.</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= 176 RedAO= T EigKep= 6.64D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 8 out of a maximum of 127</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.00845 0.01645 0.01645 0.01690 0.01696 0.01970 0.01978 0.02000 0.02060 0.02067 0.02073 0.02081 0.02083 0.02089 0.02106 0.02114 0.02115 0.02116 0.02126 0.02127 0.02634 0.07516 0.08735 0.15902 0.15967 0.15997 0.15999 0.16000 0.16000 0.16005 0.16050 0.21564 0.22000 0.22270 0.22486 0.23742 0.24472 0.24662 0.24989 0.24998 0.25303 0.34548 0.34657 0.34663 0.34665 0.34698 0.34712 0.34788 0.34797 0.34980 0.40481 0.40513 0.41137 0.41323 0.41524 0.43523 0.44516 0.45092 0.45265 0.45666 0.45693 0.45859 0.46135 0.48733 1.03379 1.30266</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.03372780D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00160656 0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="117">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="117">2.26064 2.26064 2.82319 2.70965 2.67964 2.70965 2.67964 2.68844 2.72462 2.68844 2.72462 2.66535 2.06807 2.66535 2.06807 2.66070 2.06803 2.66070 2.06803 2.67124 2.06878 2.67124 2.06878 2.06846 2.06846 2.12657 2.09930 2.05721 2.12657 2.09930 2.05721 2.10203 2.12718 2.05362 2.10203 2.12718 2.05362 2.12070 2.07892 2.08342 2.12070 2.07892 2.08342 2.10184 2.07640 2.10489 2.10184 2.07640 2.10489 2.09758 2.08750 2.09810 2.09758 2.08750 2.09810 2.08698 2.09411 2.10209 2.08698 2.09411 2.10209 3.18083 3.18081 3.13006 3.13007 -2.28286 0.87444 0.87445 -2.25143 -3.12004 0.05071 0.00620 -3.10623 3.12089 -0.00212 -0.00560 -3.12861 -3.12005 0.05070 0.00619 -3.10624 3.12090 -0.00212 -0.00559 -3.12861 -0.00223 -3.13325 3.11140 -0.01962 -0.00223 -3.13325 3.11141 -0.01961 0.00097 -3.13902 3.12393 -0.01605 0.00097 -3.13902 3.12394 -0.01605 -0.00254 -3.13929 3.12831 -0.00844 -0.00254 -3.13929 3.12831 -0.00844 0.00319 3.13992 -3.14002 -0.00329 0.00319 3.13992 -3.14002 -0.00329</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="117">0.00001 0.00001 -0.00001 -0.00011 0.00003 -0.00011 0.00003 0.00005 0.00004 0.00005 0.00005 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00006 0.00001 0.00006 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="117">-0.00008 -0.00008 -0.00007 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 -0.00001 0.00009 -0.00009 -0.00001 0.00009 -0.00009 0.00003 0.00003 -0.00005 0.00003 0.00003 -0.00005 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00019 -0.00018 0.00002 0.00003 -0.00085 -0.00080 -0.00080 -0.00075 0.00010 0.00018 0.00005 0.00013 -0.00006 0.00002 -0.00001 0.00007 0.00010 0.00018 0.00005 0.00013 -0.00006 0.00002 -0.00001 0.00007 -0.00005 -0.00002 -0.00012 -0.00010 -0.00005 -0.00002 -0.00012 -0.00010 -0.00003 0.00001 -0.00010 -0.00006 -0.00003 0.00001 -0.00010 -0.00006 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="117">0.00011 0.00012 0.00005 -0.00019 0.00010 -0.00019 0.00010 0.00014 0.00013 0.00014 0.00013 0.00002 0.00005 0.00002 0.00005 0.00005 0.00002 0.00005 0.00002 0.00017 0.00003 0.00017 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00003 -0.00012 0.00009 0.00003 -0.00012 -0.00001 -0.00005 0.00007 -0.00001 -0.00005 0.00007 -0.00006 0.00002 0.00004 -0.00005 0.00002 0.00004 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00003 0.00008 0.00010 0.00002 -0.00007 -0.00120 -0.00127 -0.00127 -0.00135 -0.00045 -0.00024 -0.00038 -0.00016 0.00022 0.00009 0.00015 0.00002 -0.00045 -0.00023 -0.00038 -0.00016 0.00022 0.00009 0.00015 0.00002 0.00034 0.00027 0.00013 0.00006 0.00034 0.00027 0.00013 0.00006 0.00013 -0.00007 0.00026 0.00005 0.00013 -0.00007 0.00026 0.00005 -0.00006 -0.00013 0.00002 -0.00006 -0.00006 -0.00013 0.00002 -0.00006 -0.00017 -0.00010 0.00003 0.00010 -0.00017 -0.00010 0.00003 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="117">0.00004 0.00004 -0.00002 -0.00016 0.00011 -0.00016 0.00011 0.00011 0.00011 0.00011 0.00011 -0.00002 0.00004 -0.00002 0.00004 0.00002 0.00001 0.00002 0.00001 0.00012 0.00002 0.00012 0.00002 0.00000 0.00000 0.00006 -0.00002 -0.00003 0.00006 -0.00002 -0.00003 0.00008 0.00012 -0.00021 0.00008 0.00012 -0.00021 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00006 0.00005 0.00002 -0.00006 0.00005 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00011 -0.00009 0.00004 -0.00004 -0.00205 -0.00207 -0.00207 -0.00210 -0.00036 -0.00006 -0.00033 -0.00003 0.00016 0.00011 0.00014 0.00009 -0.00035 -0.00006 -0.00033 -0.00003 0.00016 0.00011 0.00014 0.00009 0.00029 0.00024 0.00001 -0.00004 0.00029 0.00024 0.00001 -0.00004 0.00010 -0.00006 0.00015 -0.00001 0.00010 -0.00006 0.00015 -0.00001 -0.00005 -0.00012 0.00000 -0.00007 -0.00005 -0.00012 0.00000 -0.00007 -0.00015 -0.00007 0.00002 0.00009 -0.00015 -0.00007 0.00002 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="117">2.26068 2.26067 2.82317 2.70949 2.67975 2.70949 2.67975 2.68856 2.72473 2.68856 2.72473 2.66534 2.06810 2.66534 2.06810 2.66072 2.06804 2.66072 2.06804 2.67137 2.06880 2.67137 2.06880 2.06846 2.06846 2.12662 2.09928 2.05718 2.12663 2.09928 2.05718 2.10212 2.12730 2.05341 2.10212 2.12730 2.05341 2.12071 2.07889 2.08344 2.12071 2.07889 2.08343 2.10181 2.07641 2.10491 2.10181 2.07641 2.10491 2.09760 2.08744 2.09815 2.09760 2.08744 2.09815 2.08693 2.09413 2.10212 2.08693 2.09413 2.10212 3.18072 3.18073 3.13010 3.13003 -2.28491 0.87237 0.87238 -2.25353 -3.12040 0.05066 0.00586 -3.10627 3.12106 -0.00201 -0.00546 -3.12852 -3.12041 0.05064 0.00586 -3.10628 3.12106 -0.00201 -0.00545 -3.12853 -0.00194 -3.13301 3.11141 -0.01966 -0.00193 -3.13301 3.11142 -0.01965 0.00107 -3.13908 3.12408 -0.01606 0.00107 -3.13908 3.12409 -0.01606 -0.00258 -3.13941 3.12831 -0.00852 -0.00259 -3.13942 3.12831 -0.00852 0.00305 3.13985 -3.14000 -0.00320 0.00304 3.13985 -3.14000 -0.00319</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">0.000108 0.000021 0.006300 0.001607</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">-1.688210e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">15 16 4 5 7 6 8 9 15 10 16 11 17 12 18 13 19 14 20 13 21 14 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.1963 1.1963 1.494 1.4339 1.418 1.4339 1.418 1.4227 1.4418 1.4227 1.4418 1.4104 1.0944 1.4104 1.0944 1.408 1.0944 1.408 1.0944 1.4136 1.0948 1.4136 1.0948 1.0946 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 7 7 6 8 8 9 15 15 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">121.8433 120.2812 117.8696 121.8436 120.2809 117.8696 120.4377 121.8783 117.6639 120.4377 121.8782 117.664 121.5071 119.1132 119.3713 121.5071 119.1132 119.3712 120.4267 118.9691 120.6015 120.4267 118.969 120.6015 120.1827 119.6052 120.2121 120.1827 119.6051 120.2121 119.5752 119.9836 120.4407 119.5751 119.9836 120.4407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A37 A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">1 2 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">15 16 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">5 6 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">8 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.2481</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.2472</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3393</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 15 15 4 4 16 16 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">6 8 6 8 9 15 9 15 11 17 11 17 10 16 10 16 12 18 12 18 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-130.7983 50.102 50.1023 -128.9974 -178.7652 2.9057 0.355 -177.9741 178.814 -0.1214 -0.3206 -179.256 -178.7659 2.9047 0.3547 -177.9747 178.8144 -0.1213 -0.3205 -179.2562 -0.1279 -179.5221 178.2701 -1.1241 -0.1276 -179.522 178.2707 -1.1237 0.0554 -179.8523 178.9881 -0.9196 0.0555 -179.8524 178.9886 -0.9193 -0.1453 -179.8681 179.239 -0.4838 -0.1453 -179.8683 179.2391 -0.4839 0.1829 179.9044 -179.91 -0.1884 0.1827 179.9044 -179.9099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.537736"
                                 y3="2.899342"
                                 z3="-1.424696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.536692"
                                 y3="-2.897786"
                                 z3="-1.427722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.737047"
                                 y3="-0.070895"
                                 z3="0.475394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.737146"
                                 y3="0.07066"
                                 z3="0.47502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.558463"
                                 y3="0.87158"
                                 z3="-0.178342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.558174"
                                 y3="-0.871179"
                                 z3="-0.180106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.332846"
                                 y3="-1.153883"
                                 z3="1.138796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.333337"
                                 y3="1.153023"
                                 z3="1.139104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.955921"
                                 y3="0.721347"
                                 z3="-0.167023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.955643"
                                 y3="-0.720944"
                                 z3="-0.169483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.722319"
                                 y3="-1.297104"
                                 z3="1.149465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.722808"
                                 y3="1.296244"
                                 z3="1.149077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.533383"
                                 y3="-0.361702"
                                 z3="0.49752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.533492"
                                 y3="0.361469"
                                 z3="0.495747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.987994"
                                 y3="1.99109"
                                 z3="-0.868544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.98731"
                                 y3="-1.990035"
                                 z3="-0.871043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.704751"
                                 y3="-1.889096"
                                 z3="1.644614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.705532"
                                 y3="1.887742"
                                 z3="1.645999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.584694"
                                 y3="1.450777"
                                 z3="-0.680467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.584108"
                                 y3="-1.449879"
                                 z3="-0.684007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.175432"
                                 y3="-2.14525"
                                 z3="1.664838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.176231"
                                 y3="2.143898"
                                 z3="1.664985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.617146"
                                 y3="-0.479936"
                                 z3="0.504642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.617258"
                                 y3="0.479716"
                                 z3="0.502334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C14H8N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8N2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:24N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.895854 0.000000 3.531625 3.638073 0.000000 3.638088 3.531612 1.480974 0.000000 2.589807 4.489849 1.410799 2.517573 0.000000 4.489841 2.589808 2.517573 1.410793 3.570804 0.000000 4.861309 3.622621 1.402833 2.494989 2.426573 3.190207 0.000000 3.622653 4.861306 2.494990 1.402840 3.190201 2.426574 3.525670 0.000000 3.488986 5.185155 2.442079 3.804518 1.405556 4.786791 2.802860 4.504447 0.000000 5.185145 3.489001 3.804522 2.442079 4.786791 1.405561 4.504461 2.802861 6.084965 0.000000 5.385988 4.452553 2.428840 3.780681 2.796573 4.502421 1.396876 4.738309 2.421127 5.857545 0.000000 4.452570 5.385990 3.780676 2.428840 4.502406 2.796573 4.738307 1.396868 5.857524 2.421128 6.031158 0.000000 4.827341 5.167571 2.811504 4.292419 2.424476 5.161656 2.425108 5.137216 1.395735 6.533101 1.399226 6.504863 0.000000 5.167572 4.827348 4.292418 2.811503 5.161648 2.424475 5.137222 2.425108 6.533089 1.395729 6.504874 1.399233 7.103781 0.000000 1.156269 5.151549 2.474051 2.910210 1.433568 3.892236 3.746891 3.181444 2.444814 4.836950 4.229948 4.280614 3.725690 4.996077 0.000000 5.151534 1.156270 2.910223 2.474052 3.892253 1.433568 3.181466 3.746897 4.836973 2.444814 4.280649 4.229949 4.996108 3.725685 4.444231 0.000000 5.690140 3.463796 2.161937 2.699567 3.416625 3.080030 1.091281 3.696462 3.894125 4.249001 2.160141 4.705328 3.413197 4.934333 4.631634 3.033445 0.000000 3.463844 5.690127 2.699557 2.161939 3.080013 3.416622 3.696447 1.091281 4.248972 3.894126 4.705311 2.160140 4.934309 3.413202 3.033420 4.631636 4.031551 0.000000 3.454876 6.037732 3.429372 4.681685 2.166382 5.664886 3.894200 5.252288 1.091352 6.910390 3.412212 6.569299 2.162260 7.296482 2.658978 5.725271 4.985461 4.899941 0.000000 6.037710 3.454894 4.681686 3.429369 5.664884 2.166384 5.252301 3.894201 6.910389 1.091352 6.569321 3.412217 7.296493 2.162259 5.725246 2.658968 4.899969 4.985463 7.733404 0.000000 6.476926 4.889796 3.415179 4.651257 3.887565 5.237757 2.157464 5.611060 3.409000 6.556177 1.090996 6.848294 2.161436 7.256726 5.320923 4.876803 2.484007 5.597076 4.312698 7.189715 0.000000 4.889824 6.476927 4.651256 3.415182 5.237745 3.887565 5.611061 2.157462 6.556157 3.408996 6.848295 1.090995 7.256716 2.161436 4.876770 5.320922 5.597095 2.484015 7.189692 4.312698 7.664229 0.000000 5.637681 6.011828 3.901710 5.382609 3.413005 6.225474 3.412181 6.203011 2.157286 7.606554 2.161927 7.579250 1.090217 8.193958 4.600256 5.965135 4.311856 5.936286 2.489597 8.343515 2.489551 8.304675 0.000000 6.011821 5.637699 5.382609 3.901710 6.225464 3.413010 6.203021 3.412178 7.606541 2.157287 7.579265 2.161929 8.193959 1.090218 5.965099 4.600256 5.936317 4.311857 8.343500 2.489607 8.304690 2.489542 9.284135 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8156022 0.4657000 0.3660342</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-9.94987 -9.94931 -9.94914 -9.93677 -9.93677 -9.93182 -9.93181 -9.93098 -9.93097 -9.93065 -9.93065 -0.86278 -0.86018 -0.83075 -0.81025 -0.74292 -0.72777 -0.72177 -0.69054 -0.61340 -0.60513 -0.58662 -0.56583 -0.52836 -0.50526 -0.46684 -0.45612 -0.44300 -0.44299 -0.41832 -0.41274 -0.40433 -0.37852 -0.37229 -0.35946 -0.34475 -0.34320 -0.33662 -0.32631 -0.32295 -0.31198 -0.30582 -0.30483 -0.30354 -0.26665 -0.25316 -0.25183 -0.24274</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.09473 -0.08015 -0.07361 -0.05234 -0.00705 -0.00689 0.02561 0.02935 0.07220 0.08637 0.09392 0.10254 0.10604 0.10966 0.11871 0.12173 0.12924 0.13587 0.14543 0.15093 0.18281 0.18710 0.18982 0.20386 0.21417 0.22607 0.23362 0.24506 0.25970 0.26275 0.26522 0.26812 0.27919 0.28191 0.29398 0.30630 0.31737 0.33120 0.33756 0.34545 0.34705 0.35404 0.35626 0.35920 0.36421 0.36865 0.37690 0.38610 0.39002 0.39803 0.40697 0.41296 0.42354 0.42514 0.43818 0.43863 0.44685 0.45142 0.46733 0.48121 0.48328 0.48788 0.53426 0.54004 0.54929 0.55064 0.58815 0.59343 0.61140 0.61284 0.62248 0.62465 0.64728 0.66666 0.67091 0.68550 0.69388 0.71834 0.72012 0.76168 0.76860 0.80920 0.88405 0.88868 0.90295 0.91008 0.92111 0.92493 0.93264 0.96714 0.98845 1.01947 1.06190 1.08987 1.10710 1.10757 1.12320 1.16843 1.18036 1.20231 1.20916 1.26742 1.30510 1.35633 1.37783 1.46071 1.47044 22.22885 22.41200 22.49777 22.55233 22.55586 22.57499 22.61906 22.62623 22.66803 22.66822 22.67294 22.70447 22.77615 22.77730 31.49704 31.50906</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            dictRef="x:label"
                            size="176">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="176">1.16035 0.82965 0.94616 0.74872 0.85965 0.99231 0.89074 0.19011 0.17321 0.19843 1.16035 0.82965 0.94616 0.74873 0.85971 0.99213 0.89086 0.19009 0.17326 0.19839 1.17431 0.81373 0.75413 0.45049 0.91185 0.88680 0.82020 -0.14427 -0.00960 0.11435 1.17431 0.81373 0.75413 0.45049 0.91185 0.88668 0.82033 -0.14421 -0.00930 0.11400 1.17427 0.81386 0.75290 0.41720 0.93584 0.86412 0.84690 -0.16132 0.01265 0.11128 1.17427 0.81386 0.75290 0.41720 0.93582 0.86408 0.84696 -0.16124 0.01293 0.11092 1.17436 0.81396 0.75521 0.53708 0.93531 0.88089 0.81141 0.08096 0.16913 0.21228 1.17436 0.81396 0.75521 0.53707 0.93530 0.88073 0.81158 0.08089 0.16920 0.21228 1.17437 0.81395 0.75515 0.55882 0.91719 0.89200 0.81041 0.08768 0.16893 0.20566 1.17437 0.81395 0.75515 0.55881 0.91717 0.89183 0.81060 0.08765 0.16900 0.20562 1.17440 0.81410 0.75888 0.51785 0.92699 0.88732 0.80136 0.00153 0.15024 0.18625 1.17440 0.81410 0.75888 0.51785 0.92699 0.88714 0.80154 0.00160 0.15035 0.18608 1.17438 0.81413 0.75666 0.52583 0.95108 0.87017 0.80156 0.14172 0.04053 0.14511 1.17438 0.81413 0.75666 0.52583 0.95108 0.87002 0.80171 0.14174 0.04078 0.14484 1.17452 0.81347 0.78044 0.32723 0.82666 0.90419 0.84135 0.24665 0.18025 0.19563 1.17452 0.81347 0.78044 0.32723 0.82669 0.90407 0.84143 0.24663 0.18027 0.19563 0.51551 0.22111 0.51551 0.22111 0.51455 0.22202 0.51455 0.22202 0.51650 0.24054 0.51651 0.24054 0.51653 0.23893 0.51653 0.23893</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0013 -0.0020 4.2617</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2617</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.2460 -106.6258 -95.9431</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4793 -0.0082 -0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.3590 -17.0208 -6.3381 2.4793 -0.0082 -0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0132 -0.0965 -18.8373 0.0074 0.0051 -5.5491 0.0226 0.0283 43.0891 16.7050</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2110.7220 -1524.4584 -557.2784 26.0236 0.1720 43.9330 -0.2285 0.3442 -0.2503 -590.4136 -527.1397 -345.9910 -0.0260 0.0698 25.1202</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="-0.676467"
                                 y3="3.17941"
                                 z3="-1.174775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.675577"
                                 y3="-3.17807"
                                 z3="-1.178184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.743813"
                                 y3="-0.068474"
                                 z3="0.428921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.743883"
                                 y3="0.068284"
                                 z3="0.428542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.598685"
                                 y3="0.965381"
                                 z3="-0.077409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.598459"
                                 y3="-0.965081"
                                 z3="-0.079285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.354503"
                                 y3="-1.234772"
                                 z3="0.95575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.354881"
                                 y3="1.234083"
                                 z3="0.956116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.012811"
                                 y3="0.81469"
                                 z3="-0.038561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.012607"
                                 y3="-0.814414"
                                 z3="-0.041146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.756949"
                                 y3="-1.380417"
                                 z3="0.991611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.757347"
                                 y3="1.379706"
                                 z3="0.991275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.591091"
                                 y3="-0.35284"
                                 z3="0.495176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.591199"
                                 y3="0.352611"
                                 z3="0.493356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.069704"
                                 y3="2.168013"
                                 z3="-0.671263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.06913"
                                 y3="-2.167154"
                                 z3="-0.673955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.721646"
                                 y3="-2.031412"
                                 z3="1.358879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.722262"
                                 y3="2.030337"
                                 z3="1.360381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.642364"
                                 y3="1.615374"
                                 z3="-0.438786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.641925"
                                 y3="-1.614711"
                                 z3="-0.442514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.195432"
                                 y3="-2.293229"
                                 z3="1.407533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.196072"
                                 y3="2.292125"
                                 z3="1.407803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.679936"
                                 y3="-0.462089"
                                 z3="0.519503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.680058"
                                 y3="0.461846"
                                 z3="0.517133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C14H8N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8N2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:24N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.499660 0.000000 3.622861 3.777174 0.000000 3.777185 3.622850 1.493969 0.000000 2.637541 4.853056 1.433887 2.558984 0.000000 4.853061 2.637538 2.558988 1.433887 3.734759 0.000000 4.948118 3.528641 1.418006 2.525693 2.442890 3.140703 0.000000 3.528649 4.948110 2.525689 1.418006 3.140689 2.442890 3.665516 0.000000 3.513031 5.553835 2.479288 3.858505 1.422663 4.942981 2.817612 4.499112 0.000000 5.553829 3.513038 3.858508 2.479288 4.942975 1.422663 4.499128 2.817611 6.241767 0.000000 5.460188 4.440923 2.467900 3.830353 2.826154 4.504321 1.410445 4.872783 2.438281 5.888525 0.000000 4.440922 5.460186 3.830351 2.467900 4.504306 2.826154 4.872788 1.410444 5.888508 2.438281 6.166501 0.000000 4.874480 5.383912 2.862210 4.355891 2.456672 5.257022 2.447909 5.214732 1.407981 6.641500 1.413561 6.599280 0.000000 5.383904 4.874485 4.355892 2.862211 5.257010 2.456673 5.214744 2.447909 6.641491 1.407981 6.599290 1.413561 7.216852 0.000000 1.196279 5.646555 2.513659 2.984549 1.441807 4.157622 3.782489 3.065812 2.451012 5.094819 4.266533 4.246385 3.751356 5.135761 0.000000 5.646563 1.196278 2.984553 2.513656 4.157629 1.441805 3.065823 3.782486 5.094837 2.451011 4.246404 4.266531 5.135782 3.751355 4.834076 0.000000 5.794317 3.115084 2.172197 2.724339 3.436988 2.930574 1.094375 3.890712 3.911850 4.169629 2.168211 4.886128 3.434720 5.003332 4.677370 2.712512 0.000000 3.115096 5.794307 2.724335 2.172198 2.930558 3.436989 3.890709 1.094375 4.169605 3.911850 4.886117 2.168210 5.003311 3.434719 2.712503 4.677369 4.310763 0.000000 3.432846 6.493722 3.462637 4.731270 2.174789 5.852711 3.911825 5.202268 1.094355 7.095818 3.435806 6.561777 2.179170 7.401884 2.641597 6.046569 5.006120 4.739109 0.000000 6.493713 3.432859 4.731273 3.462637 5.852706 2.174788 5.202286 3.911824 7.095821 1.094355 6.561798 3.435805 7.401898 2.179170 6.046551 2.641596 4.739136 5.006120 7.968333 0.000000 6.554638 4.738522 3.452195 4.696101 3.920866 5.191917 2.171051 5.775037 3.432739 6.544105 1.094753 7.007089 2.180379 7.341291 5.361231 4.747102 2.488078 5.834704 4.345782 7.115652 0.000000 4.738517 6.554636 4.696098 3.452195 5.191898 3.920866 5.775040 2.171050 6.544083 3.432739 7.007085 1.094753 7.341274 2.180379 4.747080 5.361228 5.834713 2.488076 7.115623 4.345782 7.866180 0.000000 5.670878 6.240209 3.956792 5.450448 3.447910 6.326911 3.441781 6.283840 2.172765 7.720990 2.182680 7.676455 1.094583 8.311203 4.622676 6.114192 4.339975 6.008578 2.512117 8.456204 2.519012 8.390845 0.000000 6.240197 5.670887 5.450449 3.956793 6.326898 3.447910 6.283854 3.441781 7.720980 2.172765 7.676466 2.182680 8.311203 1.094583 6.114168 4.622676 6.008600 4.339975 8.456188 2.512118 8.390863 2.519012 9.405485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7748518 0.4694831 0.3357510</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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5888 LenP2D= 20350.</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= 176 RedAO= T EigKep= 7.13D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-646.699491095255</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.694854611148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004636484106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.794979348364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100124737216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.851264812160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056285463796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.873807346152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022542533992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.875655656836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001848310685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.875795812268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140155431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.875801117656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005305388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.875803446571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002328915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.875814312454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010865883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.875814510849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.875814469728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.875814574105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.875814582926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.875814583649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.875814583672</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">-646.875814583697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-646.875814584</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.442658608141e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.351819508417e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.135997941331e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   402653184 MDV=   281225871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225871 LenY=   281194454</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=  15576 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">5.03020192e-04 -7.79534022e-04 1.67667009e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033857470 0.069675453 -0.042652007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033883035 -0.069635100 -0.042695157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007699078 -0.003276311 0.002352887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007697883 0.003278164 0.002363467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000383985 0.007299847 -0.003109661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000379273 -0.007298612 -0.003120254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003270219 -0.005452748 0.001808814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003275361 0.005447800 0.001814491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008592492 0.005545425 -0.003720823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008586005 -0.005544955 -0.003733122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004858432 -0.009518175 0.005893387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004868533 0.009510277 0.005896660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011148972 -0.000366761 -0.000408078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011148443 0.000373648 -0.000410340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030702704 -0.064055942 0.038808297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030724169 0.064018976 0.038851311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001721973 -0.001032362 0.000940900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001721236 0.001031065 0.000942516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000451640 0.001654020 -0.001213906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000451133 -0.001652347 -0.001215444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001138765 -0.002078591 0.001394512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001139422 0.002077819 0.001396303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003086541 -0.000205069 -0.000091467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003085906 0.000204478 -0.000093286</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069675453</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020393866</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-646.885023076149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886364142500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001341066351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886367228568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003086067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886368391139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001162571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886382144573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013753434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886386039367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003894795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886260874764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000125164604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886261084527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886261062889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886261093543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886261095845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886261096039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886261096136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886261096141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-646.886261096</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.434476246948e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.324402647761e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.122741915980e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   402653184 MDV=   281225871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225871 LenY=   281194454</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-14.024767 -14.024766 -9.968231 -9.968220 -9.958437 -9.958424 -9.957050 -9.956906 -9.941678 -9.941672 -9.936597 -9.936588 -9.935876 -9.935874 -9.935184 -9.935177 -0.850214 -0.846787 -0.822471 -0.804029 -0.739605 -0.725758 -0.718358 -0.689054 -0.614133 -0.605790 -0.582105 -0.565584 -0.525812 -0.504907 -0.469980 -0.455125 -0.443801 -0.434901 -0.418717 -0.412261 -0.404985 -0.376933 -0.368093 -0.360504 -0.345618 -0.343304 -0.340076 -0.321153 -0.318405 -0.310101 -0.308887 -0.306364 -0.299210 -0.274006 -0.251971 -0.249716 -0.237657 -0.104957 -0.087566 -0.077735 -0.050040 -0.022952 -0.021770 0.014842 0.018317 0.070066 0.077173 0.082989 0.093809 0.100873 0.108684 0.117377 0.118204 0.132237 0.133445 0.143735 0.151912 0.175379 0.185333 0.185961 0.201076 0.208790 0.223432 0.238163 0.242992 0.252670 0.258071 0.260952 0.264844 0.267635 0.291586 0.296741 0.299491 0.315336 0.328083 0.335434 0.336614 0.346240 0.346885 0.349799 0.356249 0.360995 0.369103 0.378263 0.383345 0.386012 0.390536 0.398483 0.412601 0.414678 0.416717 0.420480 0.425334 0.429845 0.443327 0.458897 0.475174 0.475593 0.489815 0.527985 0.529997 0.542330 0.551655 0.578640 0.579839 0.592366 0.601137 0.603013 0.618538 0.639779 0.655164 0.658098 0.680839 0.685710 0.712129 0.713663 0.755922 0.776398 0.810872 0.837283 0.843097 0.901940 0.906553 0.919728 0.925965 0.934294 0.962927 0.982261 1.003582 1.041058 1.072111 1.103773 1.104335 1.127610 1.164005 1.167401 1.195518 1.207121 1.267725 1.303474 1.338060 1.366083 1.449312 1.480213 22.226007 22.410162 22.492743 22.544591 22.546576 22.566781 22.605917 22.609980 22.651903 22.662035 22.662257 22.692980 22.751876 22.755739 31.479832 31.489509</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">22.047822 22.047977 15.953768 15.954980 15.946393 15.947716 15.954154 15.953382 15.954120 15.954722 15.954905 15.955888 15.955574 15.955771 15.953684 15.954488 2.045571 2.185869 1.686749 1.548651 1.582989 1.638648 1.656749 1.678613 1.625890 1.524940 1.528526 1.423364 1.195178 1.455607 1.470923 1.295129 1.302121 1.345777 1.344926 1.257032 1.235940 1.059514 1.125871 1.326332 1.362030 1.432845 1.459197 1.276906 1.256148 1.946793 1.933659 1.487832 1.522002 1.187215 1.255743 1.314609 1.302580 1.517546 1.523715 1.421064 1.504072 1.873371 1.895675 1.753200 1.758168 1.433146 1.619320 1.682593 1.554392 1.393358 1.144415 1.278525 1.167731 1.327777 1.258340 1.339460 1.588140 1.729151 1.149736 1.246488 0.937238 1.094216 1.319976 1.284565 1.495923 1.773618 1.353917 1.600741 1.284900 1.405453 1.301177 1.402974 1.486304 1.589499 1.850856 1.776422 1.765133 1.543692 1.836329 1.714186 1.421272 1.681382 1.943280 1.613625 1.465141 1.523870 1.610061 1.915654 2.338829 2.153156 2.169053 1.622102 2.193183 1.613416 1.623664 2.059492 1.682460 1.934940 1.578010 1.940037 2.024927 1.748455 1.716700 2.103490 2.749038 1.954926 2.338810 3.303742 2.337455 1.860824 1.904774 2.639503 2.352644 1.741182 2.327771 2.277406 2.159366 2.144032 2.521376 4.075185 4.114873 2.933066 2.698566 2.894855 3.030544 2.884438 3.043678 2.937141 3.112551 3.362921 3.127853 2.709540 2.681117 2.973590 2.607470 2.893914 3.147124 2.861627 2.762043 2.852946 3.782983 3.895565 2.902233 2.932916 57.413576 57.405468 57.411926 57.409510 57.403712 57.410520 57.408928 57.408707 57.395874 57.394481 57.402846 57.393793 57.375512 57.386674 80.059650 80.059152</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.434476246948D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1365.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 13:07:14 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N C C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.010668 0.010666 0.227995 0.227987 0.232296 0.232290 -0.370607 -0.370599 -0.384164 -0.384158 -0.218929 -0.218929 -0.221178 -0.221178 -0.290391 -0.290386 0.263386 0.263386 0.263432 0.263431 0.242951 0.242951 0.244540 0.244540</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-9.95842 -9.95705 -9.95691 -9.94168 -9.94167 -9.93660 -9.93659 -9.93588 -9.93587 -9.93518 -9.93518 -0.85021 -0.84679 -0.82247 -0.80403 -0.73961 -0.72576 -0.71836 -0.68905 -0.61413 -0.60579 -0.58211 -0.56558 -0.52581 -0.50491 -0.46998 -0.45513 -0.44380 -0.43490 -0.41872 -0.41226 -0.40498 -0.37693 -0.36809 -0.36050 -0.34562 -0.34330 -0.34008 -0.32115 -0.31841 -0.31010 -0.30889 -0.30636 -0.29921 -0.27401 -0.25197 -0.24972 -0.23766</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.10496 -0.08757 -0.07774 -0.05004 -0.02295 -0.02177 0.01484 0.01832 0.07007 0.07717 0.08299 0.09381 0.10087 0.10868 0.11738 0.11820 0.13224 0.13345 0.14374 0.15191 0.17538 0.18533 0.18596 0.20108 0.20879 0.22343 0.23816 0.24299 0.25267 0.25807 0.26095 0.26484 0.26763 0.29159 0.29674 0.29949 0.31534 0.32808 0.33543 0.33661 0.34624 0.34689 0.34980 0.35625 0.36099 0.36910 0.37826 0.38334 0.38601 0.39054 0.39848 0.41260 0.41468 0.41672 0.42048 0.42533 0.42985 0.44333 0.45890 0.47517 0.47559 0.48981 0.52798 0.53000 0.54233 0.55166 0.57864 0.57984 0.59237 0.60114 0.60301 0.61854 0.63978 0.65516 0.65810 0.68084 0.68571 0.71213 0.71366 0.75592 0.77640 0.81087 0.83728 0.84310 0.90194 0.90655 0.91973 0.92596 0.93429 0.96293 0.98226 1.00358 1.04106 1.07211 1.10377 1.10433 1.12761 1.16400 1.16740 1.19552 1.20712 1.26773 1.30347 1.33806 1.36608 1.44931 1.48021 22.22601 22.41016 22.49274 22.54459 22.54658 22.56678 22.60592 22.60998 22.65190 22.66204 22.66226 22.69298 22.75188 22.75574 31.47983 31.48951</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-14.02477 -14.02477 -9.96823 -9.96822 -9.95844 -9.95842 -9.95705 -9.95691 -9.94168 -9.94167 -9.93660 -9.93659 -9.93588 -9.93587 -9.93518 -9.93518 -0.85021 -0.84679 -0.82247 -0.80403 -0.73961 -0.72576 -0.71836 -0.68905 -0.61413 -0.60579 -0.58211 -0.56558 -0.52581 -0.50491 -0.46998 -0.45513 -0.44380 -0.43490 -0.41872 -0.41226 -0.40498 -0.37693 -0.36809 -0.36050 -0.34562 -0.34330 -0.34008 -0.32115 -0.31841 -0.31010 -0.30889 -0.30636 -0.29921 -0.27401 -0.25197 -0.24972 -0.23766 -0.10496 -0.08757 -0.07774 -0.05004 -0.02295 -0.02177 0.01484 0.01832 0.07007 0.07717 0.08299 0.09381 0.10087 0.10868 0.11738 0.11820 0.13224 0.13345 0.14374 0.15191 0.17538 0.18533 0.18596 0.20108 0.20879 0.22343 0.23816 0.24299 0.25267 0.25807 0.26095 0.26484 0.26763 0.29159 0.29674 0.29949 0.31534 0.32808 0.33543 0.33661 0.34624 0.34689 0.34980 0.35625 0.36099 0.36910 0.37826 0.38334 0.38601 0.39054 0.39848 0.41260 0.41468 0.41672 0.42048 0.42533 0.42985 0.44333 0.45890 0.47517 0.47559 0.48981 0.52798 0.53000 0.54233 0.55166 0.57864 0.57984 0.59237 0.60114 0.60301 0.61854 0.63978 0.65516 0.65810 0.68084 0.68571 0.71213 0.71366 0.75592 0.77640 0.81087 0.83728 0.84310 0.90194 0.90655 0.91973 0.92596 0.93429 0.96293 0.98226 1.00358 1.04106 1.07211 1.10377 1.10433 1.12761 1.16400 1.16740 1.19552 1.20712 1.26773 1.30347 1.33806 1.36608 1.44931 1.48021 22.22601 22.41016 22.49274 22.54459 22.54658 22.56678 22.60592 22.60998 22.65190 22.66204 22.66226 22.69298 22.75188 22.75574 31.47983 31.48951</array>
                        <matrix cols="176"
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                                dictRef="g:orbitalcoeff"
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                                dictRef="g:totaloccup"
                                rows="176">1.16045 0.82961 0.95276 0.77187 0.84012 0.99419 0.86722 0.20648 0.17773 0.21525 1.16045 0.82961 0.95276 0.77187 0.84016 0.99403 0.86734 0.20647 0.17778 0.21521 1.17436 0.81378 0.75269 0.48147 0.90180 0.89444 0.79948 -0.14207 -0.07640 0.15102 1.17436 0.81378 0.75269 0.48147 0.90180 0.89434 0.79958 -0.14203 -0.07612 0.15070 1.17430 0.81390 0.75090 0.43991 0.92826 0.86083 0.83616 -0.14813 -0.03059 0.14693 1.17430 0.81390 0.75090 0.43991 0.92825 0.86080 0.83620 -0.14808 -0.03033 0.14662 1.17439 0.81397 0.75514 0.55502 0.93116 0.89596 0.78538 0.08385 0.14916 0.21956 1.17439 0.81397 0.75514 0.55502 0.93114 0.89583 0.78553 0.08380 0.14922 0.21955 1.17441 0.81398 0.75535 0.56984 0.90904 0.91052 0.78332 0.08656 0.15687 0.21721 1.17441 0.81398 0.75535 0.56984 0.90903 0.91037 0.78348 0.08653 0.15693 0.21718 1.17443 0.81412 0.75850 0.53199 0.91984 0.90653 0.77391 0.00810 0.13338 0.20515 1.17443 0.81412 0.75850 0.53199 0.91985 0.90638 0.77406 0.00814 0.13347 0.20501 1.17441 0.81415 0.75674 0.53656 0.94716 0.88231 0.77729 0.13977 0.01180 0.18198 1.17441 0.81415 0.75674 0.53656 0.94716 0.88219 0.77742 0.13978 0.01201 0.18176 1.17459 0.81355 0.78374 0.36142 0.80532 0.90609 0.81786 0.25352 0.16647 0.20126 1.17459 0.81355 0.78374 0.36141 0.80535 0.90599 0.81793 0.25350 0.16652 0.20123 0.51392 0.22206 0.51392 0.22206 0.51298 0.22562 0.51298 0.22562 0.51431 0.24346 0.51431 0.24346 0.51413 0.24221 0.51413 0.24221</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N C C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.015677 -0.015677 0.249448 0.249443 0.227528 0.227531 -0.363574 -0.363574 -0.377095 -0.377094 -0.225949 -0.225949 -0.222182 -0.222182 -0.283806 -0.283805 0.264015 0.264015 0.261398 0.261398 0.242226 0.242226 0.243669 0.243669</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">4.45735080e-04 -6.99746919e-04 1.48425277e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0011 -0.0018 3.7726</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7726</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.5622 -109.3401 -96.5616</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9814 -0.0078 -0.0068</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.9258 -18.8521 -6.0737 3.9814 -0.0078 -0.0068</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0137 -0.0931 -34.5025 0.0105 0.0020 -4.9292 0.0139 0.0349 39.3891 12.9236</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2177.7735 -1846.1339 -425.7509 56.3653 0.1944 112.1736 -0.3870 0.4112 -0.3408 -632.6341 -540.1349 -357.1160 -0.0425 0.1020 34.8751</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-646.8862611</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.991E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.205E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.5317011,-14.0160881,-4.515613,2.96005,-0.0058057,-0.0050263</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H8N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0004457 -0.0006997 1.4842528</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="-0.67646689"
                        y3="3.17941018"
                        z3="-1.17477457">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013203 0.000005595 0.000001584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013316 -0.000007190 0.000001007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000052778 0.000107628 -0.000058098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000052796 -0.000107638 -0.000058312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000109671 -0.000123085 0.000079910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000108946 0.000123950 0.000080761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000023749 -0.000036521 0.000012762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023932 0.000036551 0.000012799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046712 0.000027855 -0.000021928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000046667 -0.000027622 -0.000021986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000030508 -0.000019716 0.000017469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000030504 0.000019752 0.000017549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000039491 0.000028108 -0.000017383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000039494 -0.000028135 -0.000017456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001182 0.000039367 -0.000010511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000396 -0.000038903 -0.000010860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000019726 -0.000010894 -0.000003742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019715 0.000010895 -0.000003701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001000 0.000001423 -0.000003297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000979 -0.000001435 -0.000003336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002599 -0.000006050 0.000001773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002579 0.000006037 0.000001751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000201 0.000003776 0.000001629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000203 -0.000003747 0.000001616</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.67557698"
                        y3="-3.17806975"
                        z3="-1.17818409"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.74381306"
                        y3="-0.06847359"
                        z3="0.42892075"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.74388329"
                        y3="0.0682836"
                        z3="0.42854211"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.59868517"
                        y3="0.96538068"
                        z3="-0.07740922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.59845948"
                        y3="-0.96508138"
                        z3="-0.07928497"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3545026"
                        y3="-1.23477164"
                        z3="0.95574972"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.35488087"
                        y3="1.2340834"
                        z3="0.95611646"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.01281109"
                        y3="0.81469013"
                        z3="-0.03856119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.01260713"
                        y3="-0.81441408"
                        z3="-0.04114612"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.75694891"
                        y3="-1.38041676"
                        z3="0.99161104"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75734714"
                        y3="1.37970567"
                        z3="0.99127475"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.59109077"
                        y3="-0.35284006"
                        z3="0.49517566"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.59119886"
                        y3="0.35261132"
                        z3="0.4933563"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.06970412"
                        y3="2.16801322"
                        z3="-0.67126303"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.06912982"
                        y3="-2.16715423"
                        z3="-0.67395494"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.72164624"
                        y3="-2.03141164"
                        z3="1.35887911"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.72226161"
                        y3="2.03033737"
                        z3="1.36038104"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.64236373"
                        y3="1.61537445"
                        z3="-0.4387862"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.64192457"
                        y3="-1.61471128"
                        z3="-0.4425137"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.19543195"
                        y3="-2.29322875"
                        z3="1.40753327"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.19607228"
                        y3="2.29212467"
                        z3="1.40780333"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.67993619"
                        y3="-0.46208903"
                        z3="0.51950315"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.68005769"
                        y3="0.46184649"
                        z3="0.51713336"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H8N2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:24N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266827</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H8N2)]</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="-0.67647"
                        y3="3.17941"
                        z3="-1.17478"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.67558"
                        y3="-3.17807"
                        z3="-1.17818"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.74381"
                        y3="-0.06847"
                        z3="0.42892"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.74388"
                        y3="0.06828"
                        z3="0.42854"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.59869"
                        y3="0.96538"
                        z3="-0.07741"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.59846"
                        y3="-0.96508"
                        z3="-0.07929"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3545"
                        y3="-1.23477"
                        z3="0.95575"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.35488"
                        y3="1.23408"
                        z3="0.95612"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.01281"
                        y3="0.81469"
                        z3="-0.03856"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.01261"
                        y3="-0.81441"
                        z3="-0.04115"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.75695"
                        y3="-1.38042"
                        z3="0.99161"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75735"
                        y3="1.37971"
                        z3="0.99128"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.59109"
                        y3="-0.35284"
                        z3="0.49518"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5912"
                        y3="0.35261"
                        z3="0.49336"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.0697"
                        y3="2.16801"
                        z3="-0.67126"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.06913"
                        y3="-2.16715"
                        z3="-0.67396"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.72165"
                        y3="-2.03141"
                        z3="1.35888"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.72226"
                        y3="2.03034"
                        z3="1.36038"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.64236"
                        y3="1.61537"
                        z3="-0.43879"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.64193"
                        y3="-1.61471"
                        z3="-0.44251"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.19543"
                        y3="-2.29323"
                        z3="1.40753"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.19607"
                        y3="2.29212"
                        z3="1.4078"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.67994"
                        y3="-0.46209"
                        z3="0.5195"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.68006"
                        y3="0.46185"
                        z3="0.51713"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C14H8N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</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/C14H8N2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:24N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5446.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=000266827-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">000266827</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000121 0.000043 0.009685 0.002923</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">-3.416143e-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">911.3268389672</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.676467"
                                 y3="3.17941"
                                 z3="-1.174775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.675577"
                                 y3="-3.17807"
                                 z3="-1.178184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.743813"
                                 y3="-0.068474"
                                 z3="0.428921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.743883"
                                 y3="0.068284"
                                 z3="0.428542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.598685"
                                 y3="0.965381"
                                 z3="-0.077409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.598459"
                                 y3="-0.965081"
                                 z3="-0.079285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.354503"
                                 y3="-1.234772"
                                 z3="0.95575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.354881"
                                 y3="1.234083"
                                 z3="0.956116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.012811"
                                 y3="0.81469"
                                 z3="-0.038561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.012607"
                                 y3="-0.814414"
                                 z3="-0.041146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.756949"
                                 y3="-1.380417"
                                 z3="0.991611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.757347"
                                 y3="1.379706"
                                 z3="0.991275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.591091"
                                 y3="-0.35284"
                                 z3="0.495176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.591199"
                                 y3="0.352611"
                                 z3="0.493356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.069704"
                                 y3="2.168013"
                                 z3="-0.671263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.06913"
                                 y3="-2.167154"
                                 z3="-0.673955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.721646"
                                 y3="-2.031412"
                                 z3="1.358879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.722262"
                                 y3="2.030337"
                                 z3="1.360381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.642364"
                                 y3="1.615374"
                                 z3="-0.438786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.641925"
                                 y3="-1.614711"
                                 z3="-0.442514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.195432"
                                 y3="-2.293229"
                                 z3="1.407533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.196072"
                                 y3="2.292125"
                                 z3="1.407803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.679936"
                                 y3="-0.462089"
                                 z3="0.519503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.680058"
                                 y3="0.461846"
                                 z3="0.517133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C14H8N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8N2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:24N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.499660 0.000000 3.622862 3.777174 0.000000 3.777185 3.622851 1.493969 0.000000 2.637541 4.853057 1.433887 2.558983 0.000000 4.853060 2.637539 2.558987 1.433887 3.734758 0.000000 4.948118 3.528641 1.418006 2.525693 2.442891 3.140703 0.000000 3.528650 4.948109 2.525689 1.418006 3.140689 2.442889 3.665516 0.000000 3.513031 5.553835 2.479288 3.858504 1.422663 4.942980 2.817611 4.499112 0.000000 5.553829 3.513038 3.858508 2.479288 4.942975 1.422663 4.499128 2.817610 6.241766 0.000000 5.460188 4.440923 2.467900 3.830353 2.826154 4.504320 1.410444 4.872783 2.438281 5.888525 0.000000 4.440922 5.460187 3.830351 2.467901 4.504305 2.826154 4.872788 1.410444 5.888508 2.438281 6.166501 0.000000 4.874480 5.383913 2.862210 4.355891 2.456673 5.257021 2.447909 5.214732 1.407981 6.641500 1.413561 6.599280 0.000000 5.383904 4.874485 4.355892 2.862211 5.257010 2.456673 5.214745 2.447909 6.641491 1.407980 6.599290 1.413562 7.216852 0.000000 1.196279 5.646555 2.513659 2.984549 1.441807 4.157621 3.782490 3.065811 2.451012 5.094819 4.266533 4.246384 3.751356 5.135761 0.000000 5.646563 1.196278 2.984553 2.513656 4.157629 1.441805 3.065823 3.782486 5.094837 2.451011 4.246404 4.266531 5.135783 3.751355 4.834076 0.000000 5.794317 3.115084 2.172197 2.724339 3.436988 2.930574 1.094375 3.890712 3.911850 4.169628 2.168211 4.886128 3.434720 5.003332 4.677370 2.712512 0.000000 3.115097 5.794307 2.724335 2.172198 2.930557 3.436988 3.890709 1.094375 4.169605 3.911849 4.886117 2.168209 5.003312 3.434719 2.712503 4.677368 4.310763 0.000000 3.432846 6.493722 3.462637 4.731269 2.174789 5.852710 3.911824 5.202268 1.094355 7.095818 3.435805 6.561777 2.179170 7.401884 2.641597 6.046569 5.006120 4.739109 0.000000 6.493713 3.432859 4.731273 3.462637 5.852706 2.174789 5.202287 3.911824 7.095821 1.094355 6.561798 3.435806 7.401899 2.179170 6.046551 2.641597 4.739136 5.006120 7.968333 0.000000 6.554638 4.738522 3.452195 4.696102 3.920866 5.191916 2.171050 5.775037 3.432739 6.544105 1.094753 7.007089 2.180379 7.341291 5.361231 4.747102 2.488078 5.834704 4.345782 7.115653 0.000000 4.738517 6.554636 4.696097 3.452195 5.191897 3.920866 5.775040 2.171050 6.544082 3.432739 7.007085 1.094753 7.341274 2.180379 4.747080 5.361228 5.834713 2.488075 7.115623 4.345782 7.866180 0.000000 5.670878 6.240209 3.956792 5.450448 3.447910 6.326910 3.441781 6.283840 2.172765 7.720989 2.182680 7.676455 1.094582 8.311203 4.622676 6.114192 4.339975 6.008578 2.512116 8.456204 2.519012 8.390845 0.000000 6.240198 5.670887 5.450449 3.956793 6.326898 3.447911 6.283854 3.441781 7.720980 2.172765 7.676466 2.182681 8.311203 1.094583 6.114168 4.622676 6.008600 4.339975 8.456188 2.512117 8.390864 2.519013 9.405485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H8N2</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="-0.860145"
                                 y3="-3.133933"
                                 z3="1.310201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.860147"
                                 y3="3.133935"
                                 z3="1.310192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.738598"
                                 y3="0.111623"
                                 z3="-0.295013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.738598"
                                 y3="-0.111613"
                                 z3="-0.295016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.65211"
                                 y3="-0.870417"
                                 z3="0.212063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.652117"
                                 y3="0.870418"
                                 z3="0.212065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.280445"
                                 y3="1.311293"
                                 z3="-0.822212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.280436"
                                 y3="-1.311282"
                                 z3="-0.822221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.055061"
                                 y3="-0.637577"
                                 z3="0.173568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.055066"
                                 y3="0.637566"
                                 z3="0.173573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.672029"
                                 y3="1.538416"
                                 z3="-0.857721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.672018"
                                 y3="-1.538416"
                                 z3="-0.857732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.564483"
                                 y3="0.56143"
                                 z3="-0.360549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.56448"
                                 y3="-0.561442"
                                 z3="-0.36055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.193929"
                                 y3="-2.101565"
                                 z3="0.806328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.193945"
                                 y3="2.10157"
                                 z3="0.806324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.602363"
                                 y3="2.069508"
                                 z3="-1.225908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.60235"
                                 y3="-2.069494"
                                 z3="-1.225919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.730081"
                                 y3="-1.400024"
                                 z3="0.574361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.730091"
                                 y3="1.400005"
                                 z3="0.574373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.0567"
                                 y3="2.475043"
                                 z3="-1.273944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.056681"
                                 y3="-2.475045"
                                 z3="-1.273959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.645118"
                                 y3="0.733946"
                                 z3="-0.384601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.645113"
                                 y3="-0.733967"
                                 z3="-0.384602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C14H8N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8N2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:24N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7748517 0.4694831 0.3357510</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= 6328 NPrTT= 33256 LenC2= 5888 LenP2D= 20350.</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= 176 RedAO= T EigKep= 7.13D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 172 172 172 172 173 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-646.723859529145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.695507358212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028352170933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.802558389207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107051030995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.860726995462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058168606256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.882905298349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022178302887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886058674595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003153376246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886293753991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235079395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886307562129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013808139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886311110698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003548569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886245264249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065846449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886245405810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886245353300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886245460773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886245480203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886245480776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886245480818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.886245480844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-646.886245481</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.434476832646e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.324402674680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.122741906967e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124200130.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113926 IEndB=      113926 NGot=   939524096 MDV=   818096495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096495 LenY=   818065078</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523676 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=124093486.</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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 8.69D-15 1.33D-09 XBig12= 4.87D+02 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 8.69D-15 1.33D-09 XBig12= 1.57D+02 2.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 8.69D-15 1.33D-09 XBig12= 7.11D-01 1.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 8.69D-15 1.33D-09 XBig12= 6.23D-04 3.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.69D-15 1.33D-09 XBig12= 1.16D-07 3.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.69D-15 1.33D-09 XBig12= 1.67D-11 5.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.69D-15 1.33D-09 XBig12= 2.35D-15 4.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.72D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 369 with 75 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 158.27 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">203.644 -17.794 181.409 0.000 0.000 89.752</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">384.155 -59.734 426.609 0.000 0.000 166.429</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">PT1277.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 13:12:43 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-14.02477 -14.02477 -9.96823 -9.96822 -9.95844 -9.95843 -9.95705 -9.95690 -9.94168 -9.94167 -9.93660 -9.93659 -9.93588 -9.93587 -9.93518 -9.93517 -0.85021 -0.84679 -0.82247 -0.80403 -0.73960 -0.72576 -0.71836 -0.68905 -0.61413 -0.60579 -0.58210 -0.56558 -0.52581 -0.50491 -0.46998 -0.45512 -0.44380 -0.43490 -0.41872 -0.41226 -0.40499 -0.37693 -0.36809 -0.36050 -0.34562 -0.34330 -0.34008 -0.32115 -0.31841 -0.31010 -0.30889 -0.30637 -0.29921 -0.27401 -0.25197 -0.24972 -0.23766</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.10496 -0.08757 -0.07773 -0.05004 -0.02296 -0.02178 0.01484 0.01832 0.07007 0.07717 0.08299 0.09381 0.10087 0.10868 0.11738 0.11820 0.13224 0.13345 0.14373 0.15191 0.17538 0.18533 0.18597 0.20107 0.20878 0.22343 0.23815 0.24299 0.25267 0.25806 0.26095 0.26484 0.26762 0.29159 0.29673 0.29949 0.31533 0.32809 0.33543 0.33661 0.34624 0.34689 0.34980 0.35625 0.36099 0.36910 0.37826 0.38334 0.38602 0.39053 0.39848 0.41261 0.41468 0.41671 0.42047 0.42534 0.42984 0.44333 0.45890 0.47517 0.47559 0.48982 0.52799 0.53000 0.54233 0.55165 0.57865 0.57984 0.59237 0.60113 0.60302 0.61854 0.63978 0.65517 0.65810 0.68084 0.68572 0.71214 0.71367 0.75593 0.77640 0.81088 0.83728 0.84310 0.90194 0.90655 0.91973 0.92596 0.93429 0.96293 0.98226 1.00358 1.04104 1.07210 1.10377 1.10433 1.12758 1.16400 1.16739 1.19552 1.20712 1.26772 1.30347 1.33805 1.36607 1.44931 1.48021 22.22601 22.41016 22.49274 22.54459 22.54657 22.56678 22.60591 22.60998 22.65190 22.66203 22.66226 22.69298 22.75188 22.75574 31.47983 31.48950</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N C C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.015651 -0.015651 0.249503 0.249500 0.227507 0.227509 -0.363543 -0.363543 -0.377092 -0.377091 -0.225966 -0.225966 -0.222177 -0.222178 -0.283867 -0.283867 0.263999 0.263999 0.261397 0.261397 0.242224 0.242224 0.243666 0.243666</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.015651 -0.015651 0.249503 0.249500 0.227507 0.227509 -0.099544 -0.099544 -0.115695 -0.115694 0.016258 0.016258 0.021489 0.021488 -0.283867 -0.283867</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">-4.53618439e-07 -2.71001330e-06 -1.48425220e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03644037e+02 -1.77942960e+01 1.81409402e+02 1.09441421e-04 5.56556306e-05 8.97520827e+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">-8.3811 -6.8189 -0.0008 -0.0006 -0.0004 3.2159 42.4926 69.9110 78.2303</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">42.4926 69.9102 78.2285 133.2150 133.4392 154.2097 175.8988 270.6279 276.5470 323.5170 380.8509 387.8136 449.3835 458.7248 523.1784 530.4542 560.4184 567.2893 574.8528 595.0904 621.5205 682.3273 740.2665 751.5980 766.8849 775.6672 781.3541 800.0975 889.2830 895.5056 968.0671 970.4405 993.3693 1001.7099 1001.7954 1044.7360 1046.8372 1104.9759 1113.0192 1181.3716 1182.1001 1193.1045 1198.5208 1260.4272 1267.1584 1308.3548 1357.0483 1364.9504 1419.0764 1440.1483 1462.6761 1494.4378 1563.4665 1575.1918 1601.3060 1605.1712 2173.8332 2174.1509 3141.9093 3141.9304 3152.4760 3152.5023 3163.8303 3163.9583 3176.9275 3177.1224</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">8.5117 5.3913 5.9549 5.9057 5.7223 7.2069 6.6464 5.2531 7.2133 6.3561 4.1662 4.2968 5.0184 8.7121 6.5846 4.6028 5.9530 4.4626 4.0876 6.2433 7.0636 5.8463 3.1467 6.0647 3.7784 1.4233 1.3415 5.8429 1.3486 1.4245 1.3786 1.3924 6.9754 1.3610 1.3441 2.3469 2.4489 2.3449 1.7640 1.0848 1.1054 2.4406 2.6732 1.9890 1.4346 1.6750 9.8541 11.1360 1.9649 2.4109 2.3801 2.9982 6.1717 6.9182 5.9390 6.2468 12.6378 12.6370 1.0860 1.0860 1.0900 1.0901 1.0952 1.0954 1.1012 1.1012</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0091 0.0155 0.0215 0.0617 0.0600 0.1010 0.1212 0.2267 0.3250 0.3920 0.3560 0.3808 0.5971 1.0801 1.0619 0.7631 1.1016 0.8462 0.7959 1.3026 1.6076 1.6037 1.0160 2.0185 1.3093 0.5046 0.4825 2.2038 0.6284 0.6731 0.7612 0.7726 4.0555 0.8046 0.7948 1.5092 1.5811 1.6869 1.2875 0.8920 0.9100 2.0469 2.2624 1.8618 1.3572 1.6894 10.6920 12.2240 2.3313 2.9461 3.0002 3.9452 8.8885 10.1137 8.9725 9.4831 35.1864 35.1944 6.3161 6.3163 6.3825 6.3828 6.4593 6.4610 6.5485 6.5493</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">3.6984 2.7198 4.0545 2.4243 0.0999 0.2410 3.9643 0.2696 0.1723 0.1084 0.0382 0.2407 4.4343 0.8058 3.6923 2.5956 2.3172 5.5145 0.1922 1.5250 4.0969 1.5984 19.9935 5.6331 2.4039 119.7065 22.7582 0.4575 0.7924 0.3118 3.7889 0.6592 4.4188 0.2897 0.0057 0.4377 5.2196 1.2828 5.9121 0.0886 0.0612 0.5825 4.4104 0.3791 0.3857 0.1012 10.7556 0.0830 9.3195 1.6978 38.4061 0.5110 2.1678 0.1888 7.5895 1.9354 9.4256 33.5291 0.0925 0.5335 10.8387 0.3061 18.1428 3.1282 27.4093 1.7581</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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               <property>
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</module>
