<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291493</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.22184"
                        y3="0.52507"
                        z3="0.14214"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.57369"
                        y3="1.59297"
                        z3="0.43727"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.93752"
                        y3="-1.57194"
                        z3="-0.51351"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.57866"
                        y3="-0.63099"
                        z3="-0.19176"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.09418"
                        y3="-0.24908"
                        z3="-0.09415"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.52094"
                        y3="-1.55367"
                        z3="-0.50202"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.17433"
                        y3="-0.86962"
                        z3="-0.27736"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.23604"
                        y3="0.12769"
                        z3="0.02875"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.3253"
                        y3="-0.36627"
                        z3="-0.13984"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.56303"
                        y3="-2.5287"
                        z3="-0.80211"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.77629"
                        y3="-2.17773"
                        z3="-0.68708"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.64513"
                        y3="0.22287"
                        z3="0.03815"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.19987"
                        y3="0.59034"
                        z3="0.17133"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.77721"
                        y3="1.55915"
                        z3="0.45501"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.7886"
                        y3="-0.55687"
                        z3="-0.21068"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.69639"
                        y3="0.49719"
                        z3="0.17316"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.04934"
                        y3="2.10887"
                        z3="0.62093"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.05631"
                        y3="0.0040"
                        z3="-0.04126"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.42341"
                        y3="1.28343"
                        z3="-0.72971"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.35616"
                        y3="-0.32806"
                        z3="1.0928"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.18792"
                        y3="1.33346"
                        z3="0.37349"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.82028"
                        y3="1.22989"
                        z3="-0.71996"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.75294"
                        y3="-0.37252"
                        z3="1.09969"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.48376"
                        y3="0.40285"
                        z3="0.19248"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.52529"
                        y3="1.13549"
                        z3="0.34205"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.87009"
                        y3="-3.52648"
                        z3="-1.11479"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.53659"
                        y3="-2.9217"
                        z3="-0.91711"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.18176"
                        y3="-1.42233"
                        z3="-0.43554"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.88379"
                        y3="2.15807"
                        z3="0.64617"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.67905"
                        y3="-1.5949"
                        z3="-0.53448"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.15443"
                        y3="3.14391"
                        z3="0.94381"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.94391"
                        y3="-0.59765"
                        z3="-0.23328"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.90124"
                        y3="1.93879"
                        z3="-1.42882"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.78624"
                        y3="-0.92189"
                        z3="1.8076"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.17904"
                        y3="1.76664"
                        z3="0.50429"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.3913"
                        y3="1.83837"
                        z3="-1.42065"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.27255"
                        y3="-1.00863"
                        z3="1.81537"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.57315"
                        y3="0.3656"
                        z3="0.20003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <formula concise="C20H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</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/C20H14N2O2/c23-19(14-7-3-1-4-8-14)21-16-11-12-17-18(13-16)24-20(22-17)15-9-5-2-6-10-15/h1-13,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,22,23,17,18,19,20,14,15,11,10,8,16,12,7,6,5,13,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:38OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s4;s5s7;s1s3;s6;s7s10;s9;s2s4;s12;s12;s13;s14;s15;s16;s16;s17s18;s19;s20;s22s23;s8;s10;s11;s4;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/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-10963.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=000291493.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000291493</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">5 9 13 6 9 7 13 28 6 8 10 8 11 25 12 11 26 27 14 15 16 17 29 18 30 19 20 21 31 21 32 22 33 23 34 35 24 36 24 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.3881 1.4462 1.2116 1.4167 1.3205 1.427 1.4175 1.0244 1.4319 1.388 1.3994 1.4031 1.4274 1.0943 1.4563 1.3893 1.0898 1.0883 1.406 1.4062 1.4994 1.3957 1.0924 1.3966 1.0929 1.4007 1.4007 1.3996 1.0893 1.3989 1.0894 1.3979 1.0913 1.3975 1.0901 1.0895 1.3988 1.0896 1.3994 1.0894 1.0901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">5 6 7 7 13 1 1 6 3 3 5 4 4 8 5 5 7 1 1 3 6 6 11 7 7 10 9 9 14 2 2 4 12 12 17 12 12 18 13 13 19 14 14 21 15 15 21 16 16 22 16 16 23 17 17 18 19 19 24 20 20 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">9 9 13 28 28 6 8 8 5 10 10 8 11 11 7 25 25 3 12 12 11 26 26 10 27 27 14 15 15 4 16 16 17 29 29 18 30 30 19 20 20 21 31 31 21 32 32 22 33 33 23 34 34 18 35 35 24 36 36 24 37 37 23 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">104.0591 106.2342 126.2072 115.8442 117.9383 108.3296 127.7422 123.9282 108.1831 132.3546 119.4622 121.7452 116.4163 121.8383 115.3808 121.9151 122.7041 113.194 114.7292 132.0768 117.7826 120.4361 121.7813 121.6079 119.4937 118.8984 120.3896 119.4074 120.2031 122.8674 124.5376 112.5924 119.683 119.7419 120.5752 119.6028 119.8406 120.5566 118.8412 120.4985 120.6254 120.1488 119.8287 120.0225 120.2019 119.7644 120.0337 119.5157 120.1114 120.3707 119.5218 120.3426 120.1305 120.1606 119.9034 119.936 120.0757 119.8533 120.07 120.0759 119.9027 120.021 120.1818 119.9169 119.9006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">9 9 5 5 9 9 6 6 13 13 28 28 7 7 28 28 1 1 8 8 1 1 6 6 3 3 5 5 4 4 11 11 4 4 8 8 1 1 3 3 6 6 26 26 9 9 15 15 9 9 14 14 2 2 4 4 12 12 29 29 12 12 30 30 13 13 20 20 13 13 19 19 14 14 31 31 15 15 32 32 16 16 33 33 16 16 34 34 19 19 36 36 20 20 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 5 9 9 6 6 9 9 7 7 7 7 13 13 13 13 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 8 3 12 5 10 1 12 8 11 8 11 2 16 2 16 3 10 3 10 7 25 7 25 11 26 11 26 5 25 5 25 10 27 10 27 14 15 14 15 7 27 7 27 17 29 17 29 18 30 18 30 19 20 19 20 21 31 21 31 21 32 21 32 22 33 22 33 23 34 23 34 18 35 18 35 17 35 17 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">0.0029 -179.9935 -0.0008 179.9967 0.0034 -179.9714 -0.0017 -179.9985 -1.2043 178.9722 179.9893 0.1658 -1.035 179.5273 177.7491 -1.6886 -0.004 179.9747 179.9926 -0.0288 179.9803 -0.099 -0.0156 179.9051 -179.9942 0.0187 0.0332 -179.9539 -179.7592 0.3207 0.0548 -179.8653 179.7715 -0.2917 -0.0518 179.885 -0.0643 179.9363 179.9325 -0.0669 0.005 -179.9322 179.9919 0.0548 -179.9986 0.0024 0.0008 -179.9982 179.9986 -0.0014 -0.0008 179.9992 -62.941 114.9231 116.4856 -65.6503 -0.0003 179.9995 179.9987 -0.0015 0.0002 179.9998 -179.9998 -0.0002 178.5868 -0.8823 0.7256 -178.7436 -178.3203 0.863 -0.4946 178.6888 -0.0003 180.0 179.9999 0.0002 0.0003 -179.9999 -179.9993 0.0005 -0.436 179.9333 179.0317 -0.599 -0.0262 179.7138 -179.2113 0.5287 -0.0785 -179.7974 179.5514 -0.1675 0.3116 -179.9695 -179.4282 0.2908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">212</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 14878 NPrTT= 77574 LenC2= 11315 LenP2D= 35641.</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= 268 RedAO= T EigKep= 3.57D-04 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 212</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="108">0.00441 0.01326 0.01344 0.01397 0.01456 0.01642 0.01674 0.01730 0.01784 0.01810 0.01857 0.01926 0.01941 0.02015 0.02022 0.02048 0.02067 0.02079 0.02092 0.02095 0.02099 0.02102 0.02103 0.02105 0.02107 0.02110 0.02111 0.02120 0.02124 0.02127 0.02159 0.02164 0.02192 0.02450 0.04620 0.14495 0.15672 0.15844 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16023 0.16052 0.21200 0.21991 0.21999 0.22010 0.22111 0.22403 0.23116 0.23514 0.23530 0.23728 0.24432 0.24465 0.24757 0.25002 0.25007 0.25197 0.27710 0.31390 0.33829 0.34389 0.34488 0.34545 0.34694 0.34809 0.34835 0.34844 0.34861 0.34872 0.34884 0.34891 0.34970 0.35233 0.35826 0.37546 0.37868 0.40235 0.41132 0.41324 0.41674 0.41704 0.41752 0.42076 0.42398 0.43550 0.44202 0.44953 0.45013 0.45392 0.45651 0.45788 0.45880 0.45898 0.46079 0.46186 0.47230 0.48614 0.52034 0.58477 0.82854</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.36809291D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00135390 0.00000127 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000078 0.00000040 0.00000040</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="202">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="202">2.66448 2.73004 2.40068 2.67310 2.51501 2.68610 2.64200 1.93132 2.69275 2.63761 2.66626 2.68816 2.70969 2.05948 2.75628 2.65730 2.06554 2.07344 2.68684 2.68865 2.84822 2.66414 2.06763 2.66107 2.06866 2.68082 2.68532 2.67403 2.06989 2.67671 2.06994 2.66394 2.06878 2.66813 2.07386 2.07041 2.67431 2.06981 2.67238 2.06995 2.07020 1.81198 1.84028 2.24385 2.00927 2.02905 1.87704 2.22349 2.18265 1.91225 2.29258 2.07836 2.13756 2.03183 2.11378 2.00917 2.16346 2.11053 1.98322 2.04484 2.25512 2.05340 2.11011 2.11967 2.12901 2.07533 2.07885 2.11329 2.07963 2.09027 2.14881 2.12394 2.01032 2.09234 2.08439 2.10646 2.09332 2.07320 2.11667 2.04534 2.15736 2.08005 2.09962 2.08927 2.09429 2.09899 2.08998 2.09422 2.10217 2.06207 2.11893 2.09979 2.11192 2.07031 2.09183 2.09579 2.09556 2.09670 2.09163 2.09484 2.09673 2.09124 2.09514 2.09064 2.09741 2.09507 0.00083 3.14032 -0.00117 3.13988 -0.00041 -3.14080 0.00099 -3.13998 -0.02432 3.12067 -3.11535 0.02964 -0.06307 3.09499 3.02748 -0.09765 -0.00030 3.14026 -3.13986 0.00071 3.14025 -0.00897 -0.00379 3.13018 -3.14094 0.00007 0.00195 -3.14023 -3.13375 0.01522 0.00429 -3.12992 3.13633 -0.00537 -0.00192 3.13957 -0.00447 3.13797 3.13647 -0.00427 -0.00134 3.14035 3.14084 -0.00066 -3.14042 0.00087 0.00032 -3.14158 3.14067 -0.00076 -0.00008 -3.14151 -0.38067 2.72915 2.74472 -0.42864 -0.00025 3.14139 -3.14153 0.00010 -0.00024 3.14146 3.14119 -0.00029 3.13590 0.00110 0.02461 -3.11019 -3.12953 -0.04044 -0.02030 3.06878 -0.00007 -3.14151 3.14148 0.00004 0.00031 -3.14143 -3.14139 0.00005 -0.01016 3.13431 3.12441 -0.01430 0.00156 3.12974 -3.08876 0.03942 -0.00885 -3.13790 3.12986 0.00081 0.01312 -3.14100 -3.11504 0.01403</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="202">-0.00007 0.00020 -0.00005 -0.00002 0.00001 -0.00010 0.00003 -0.00002 -0.00006 0.00007 0.00004 -0.00002 0.00005 -0.00001 -0.00006 0.00001 -0.00001 0.00002 0.00003 0.00003 0.00013 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00005 0.00002 0.00001 0.00003 0.00001 -0.00005 0.00001 0.00009 0.00002 0.00001 0.00007 0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00005 0.00004 -0.00003 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00002 -0.00007 0.00007 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00011 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00012 0.00014 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00006 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="202">-0.00009 0.00003 -0.00016 0.00000 -0.00003 -0.00002 0.00002 -0.00005 0.00003 0.00005 0.00002 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 0.00011 0.00002 0.00001 0.00004 0.00001 0.00010 -0.00003 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00003 0.00002 0.00004 0.00002 0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00006 -0.00010 0.00016 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00007 -0.00005 -0.00002 0.00003 -0.00010 0.00007 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00028 0.00035 -0.00008 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00011 0.00005 0.00004 0.00018 -0.00021 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00005 0.00009 -0.00006 -0.00005 -0.00002 -0.00007 0.00005 0.00003 -0.00003 -0.00021 -0.00013 -0.00031 -0.00008 -0.00005 0.00002 0.00005 -0.00002 0.00002 -0.00006 -0.00002 0.00001 0.00017 0.00006 0.00022 0.00004 0.00006 0.00000 0.00001 -0.00027 -0.00042 -0.00008 -0.00023 0.00025 0.00018 0.00007 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00005 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00133 0.00099 0.00130 0.00095 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00015 0.00041 0.00017 0.00001 0.00002 -0.00035 -0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00012 0.00001 0.00013 0.00011 0.00004 0.00009 0.00003 0.00000 0.00018 -0.00012 0.00006 0.00007 -0.00012 0.00014 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="202">-0.00016 0.00058 -0.00005 -0.00006 0.00003 -0.00027 0.00004 -0.00003 -0.00018 0.00014 0.00010 -0.00006 0.00014 -0.00001 -0.00017 0.00002 -0.00002 0.00007 0.00006 0.00007 0.00040 -0.00001 0.00002 0.00002 -0.00001 0.00014 -0.00016 0.00004 0.00004 0.00006 0.00002 -0.00011 0.00004 0.00021 0.00006 0.00002 0.00017 0.00002 -0.00010 0.00002 0.00002 -0.00008 0.00012 0.00008 0.00023 -0.00030 0.00017 -0.00010 -0.00006 0.00001 -0.00013 0.00012 -0.00008 0.00018 -0.00010 0.00008 -0.00027 0.00019 -0.00022 0.00025 -0.00003 -0.00011 0.00018 -0.00006 0.00008 -0.00010 0.00002 0.00004 -0.00001 -0.00003 0.00039 -0.00036 -0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00008 0.00007 -0.00041 0.00047 -0.00005 0.00004 -0.00001 -0.00003 0.00003 -0.00008 0.00005 0.00008 -0.00012 0.00003 0.00002 0.00031 -0.00036 -0.00005 -0.00004 0.00009 0.00000 -0.00003 0.00004 0.00004 -0.00010 0.00006 -0.00006 0.00009 -0.00002 -0.00066 -0.00044 0.00107 0.00056 0.00053 0.00027 -0.00100 -0.00040 -0.00049 0.00052 -0.00079 0.00022 0.00060 0.00058 0.00091 0.00089 0.00012 0.00035 -0.00009 0.00013 -0.00016 0.00022 0.00009 0.00048 -0.00012 -0.00017 -0.00041 -0.00045 0.00102 0.00065 -0.00004 -0.00041 -0.00125 -0.00056 -0.00025 0.00044 0.00019 0.00024 -0.00042 -0.00038 0.00047 -0.00022 0.00052 -0.00017 0.00003 0.00003 -0.00001 -0.00002 -0.00004 -0.00004 0.00001 0.00000 0.00027 0.00058 0.00030 0.00061 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00064 0.00046 -0.00094 0.00016 0.00047 -0.00025 0.00078 0.00007 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00055 0.00022 -0.00058 -0.00092 -0.00023 -0.00068 0.00045 0.00000 0.00001 -0.00036 0.00035 -0.00002 -0.00017 0.00020 0.00028 0.00065</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="202">-0.00025 0.00061 -0.00021 -0.00006 0.00000 -0.00029 0.00006 -0.00008 -0.00016 0.00019 0.00012 -0.00009 0.00019 -0.00002 -0.00016 0.00003 0.00000 0.00010 0.00008 0.00007 0.00051 0.00001 0.00003 0.00006 0.00000 0.00024 -0.00020 0.00008 0.00006 0.00009 0.00004 -0.00012 0.00006 0.00023 0.00010 0.00003 0.00021 0.00003 -0.00007 0.00003 0.00004 -0.00006 0.00014 0.00002 0.00014 -0.00014 0.00018 -0.00009 -0.00009 -0.00002 -0.00011 0.00012 -0.00001 0.00014 -0.00013 0.00011 -0.00037 0.00026 -0.00024 0.00028 -0.00003 -0.00012 0.00018 -0.00006 0.00010 -0.00010 0.00000 0.00006 -0.00003 -0.00002 0.00034 -0.00030 -0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00005 0.00004 -0.00069 0.00082 -0.00013 0.00005 -0.00002 -0.00003 0.00002 -0.00009 0.00007 0.00014 -0.00023 0.00008 0.00006 0.00049 -0.00058 -0.00006 -0.00004 0.00010 -0.00003 -0.00003 0.00006 0.00005 -0.00011 0.00005 -0.00008 0.00012 -0.00004 -0.00062 -0.00036 0.00101 0.00051 0.00051 0.00020 -0.00095 -0.00037 -0.00052 0.00031 -0.00092 -0.00009 0.00052 0.00053 0.00093 0.00094 0.00010 0.00037 -0.00015 0.00012 -0.00015 0.00039 0.00015 0.00070 -0.00008 -0.00011 -0.00041 -0.00044 0.00075 0.00023 -0.00012 -0.00064 -0.00100 -0.00039 -0.00018 0.00043 0.00015 0.00020 -0.00044 -0.00039 0.00045 -0.00017 0.00048 -0.00013 0.00004 0.00003 -0.00001 -0.00002 -0.00004 -0.00004 0.00000 0.00001 0.00161 0.00157 0.00160 0.00156 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00055 0.00031 -0.00053 0.00032 0.00048 -0.00023 0.00043 -0.00028 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00032 0.00010 -0.00057 -0.00079 -0.00012 -0.00063 0.00054 0.00003 0.00001 -0.00018 0.00023 0.00005 -0.00010 0.00008 0.00041 0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="202">2.66424 2.73064 2.40047 2.67304 2.51501 2.68582 2.64207 1.93124 2.69259 2.63780 2.66638 2.68807 2.70988 2.05946 2.75611 2.65733 2.06554 2.07354 2.68693 2.68872 2.84873 2.66415 2.06765 2.66113 2.06866 2.68106 2.68512 2.67411 2.06995 2.67680 2.06998 2.66382 2.06884 2.66836 2.07396 2.07044 2.67452 2.06984 2.67231 2.06999 2.07023 1.81192 1.84042 2.24388 2.00941 2.02891 1.87723 2.22340 2.18256 1.91223 2.29247 2.07848 2.13755 2.03197 2.11366 2.00929 2.16309 2.11079 1.98298 2.04512 2.25509 2.05328 2.11030 2.11961 2.12910 2.07524 2.07884 2.11335 2.07960 2.09024 2.14915 2.12363 2.01028 2.09234 2.08435 2.10650 2.09334 2.07315 2.11670 2.04465 2.15818 2.07992 2.09968 2.08925 2.09426 2.09901 2.08989 2.09429 2.10231 2.06184 2.11901 2.09985 2.11241 2.06973 2.09177 2.09575 2.09567 2.09668 2.09160 2.09490 2.09678 2.09112 2.09520 2.09056 2.09754 2.09502 0.00021 3.13996 -0.00016 3.14038 0.00010 -3.14060 0.00004 -3.14035 -0.02484 3.12099 -3.11627 0.02955 -0.06255 3.09552 3.02841 -0.09670 -0.00020 3.14063 -3.14000 0.00082 3.14010 -0.00858 -0.00363 3.13087 -3.14102 -0.00004 0.00154 -3.14067 -3.13300 0.01545 0.00417 -3.13057 3.13532 -0.00575 -0.00210 3.14001 -0.00432 3.13817 3.13603 -0.00466 -0.00090 3.14018 3.14132 -0.00079 -3.14037 0.00090 0.00031 3.14159 3.14063 -0.00080 -0.00007 -3.14151 -0.37906 2.73072 2.74632 -0.42709 -0.00025 3.14139 -3.14152 0.00012 -0.00023 3.14145 3.14120 -0.00031 3.13535 0.00141 0.02408 -3.10986 -3.12905 -0.04067 -0.01987 3.06851 -0.00006 -3.14148 3.14149 0.00006 0.00030 -3.14146 -3.14138 0.00004 -0.00985 3.13441 3.12384 -0.01509 0.00144 3.12911 -3.08822 0.03945 -0.00884 -3.13807 3.13008 0.00086 0.01302 -3.14092 -3.11462 0.01462</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">0.000198 0.000033 0.005891 0.001354</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">-5.494831e-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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">5 9 13 6 9 7 13 28 6 8 10 8 11 25 12 11 26 27 14 15 16 17 29 18 30 19 20 21 31 21 32 22 33 23 34 35 24 36 24 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.41 1.4447 1.2704 1.4145 1.3309 1.4214 1.3981 1.022 1.4249 1.3958 1.4109 1.4225 1.4339 1.0898 1.4586 1.4062 1.093 1.0972 1.4218 1.4228 1.5072 1.4098 1.0941 1.4082 1.0947 1.4186 1.421 1.415 1.0953 1.4165 1.0954 1.4097 1.0947 1.4119 1.0974 1.0956 1.4152 1.0953 1.4142 1.0954 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">5 6 7 7 13 1 1 6 3 3 5 4 4 8 5 5 7 1 1 3 6 6 11 7 7 10 9 9 14 2 2 4 12 12 17 12 12 18 13 13 19 14 14 21 15 15 21 16 16 22 16 16 23 17 17 18 19 19 24 20 20 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">9 9 13 28 28 6 8 8 5 10 10 8 11 11 7 25 25 3 12 12 11 26 26 10 27 27 14 15 15 4 16 16 17 29 29 18 30 30 19 20 20 21 31 31 21 32 32 22 33 33 23 34 34 18 35 35 24 36 36 24 37 37 23 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">103.8188 105.4403 128.5632 115.123 116.256 107.5466 127.3967 125.0565 109.5639 131.3549 119.0811 122.4734 116.4156 121.1108 115.1171 123.9572 120.9243 113.6302 117.1606 129.2091 117.651 120.9005 121.4484 121.983 118.9079 119.1091 121.0826 119.1538 119.7636 123.1177 121.6927 115.1828 119.8821 119.4267 120.6912 119.9386 118.7854 121.276 117.1894 123.6078 119.1782 120.2996 119.7065 119.9939 120.2633 119.7469 119.9898 120.4456 118.1477 121.4055 120.3092 121.0041 118.6201 119.8529 120.0802 120.067 120.1323 119.8418 120.0257 120.1336 119.8191 120.0429 119.7848 120.1728 120.0385</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">9 9 5 5 9 9 6 6 13 13 28 28 7 7 28 28 1 1 8 8 1 1 6 6 3 3 5 5 4 4 11 11 4 4 8 8 1 1 3 3 6 6 26 26 9 9 15 15 9 9 14 14 2 2 4 4 12 12 29 29 12 12 30 30 13 13 20 20 13 13 19 19 14 14 31 31 15 15 32 32 16 16 33 33 16 16 34 34 19 19 36 36 20 20 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">5 5 9 9 6 6 9 9 7 7 7 7 13 13 13 13 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">6 8 3 12 5 10 1 12 8 11 8 11 2 16 2 16 3 10 3 10 7 25 7 25 11 26 11 26 5 25 5 25 10 27 10 27 14 15 14 15 7 27 7 27 17 29 17 29 18 30 18 30 19 20 19 20 21 31 21 31 21 32 21 32 22 33 22 33 23 34 23 34 18 35 18 35 17 35 17 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">0.0474 179.927 -0.067 179.9016 -0.0235 -179.9547 0.0565 -179.9075 -1.3932 178.8014 -178.4964 1.6982 -3.6134 177.3297 173.462 -5.5948 -0.0174 179.9236 -179.9005 0.0404 179.9232 -0.5139 -0.217 179.3458 -179.9625 0.0039 0.1117 -179.9219 -179.5506 0.8721 0.2459 -179.3315 179.6982 -0.3074 -0.11 179.8843 -0.2562 179.7926 179.7067 -0.2445 -0.077 179.9286 179.9567 -0.0376 -179.9326 0.05 0.0183 180.0009 179.9474 -0.0435 -0.0045 -179.9954 -21.8107 156.3689 157.2609 -24.5595 -0.0142 179.9883 -179.9965 0.0059 -0.0136 179.9926 179.9771 -0.0167 179.6739 0.063 1.4103 -178.2006 -179.3087 -2.3173 -1.1633 175.8282 -0.0039 -179.9952 179.9937 0.0024 0.0178 -179.9908 -179.9884 0.003 -0.5823 179.5828 179.0157 -0.8192 0.0893 179.3212 -176.9731 2.2588 -0.5069 -179.7882 179.3277 0.0465 0.7517 -179.9661 -178.4785</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.221835"
                                 y3="0.52507"
                                 z3="0.14214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.573689"
                                 y3="1.592967"
                                 z3="0.437273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.937524"
                                 y3="-1.57194"
                                 z3="-0.513509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.578657"
                                 y3="-0.630991"
                                 z3="-0.191763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.094176"
                                 y3="-0.249081"
                                 z3="-0.094147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.520943"
                                 y3="-1.553673"
                                 z3="-0.502024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.174334"
                                 y3="-0.869622"
                                 z3="-0.277358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.236037"
                                 y3="0.127686"
                                 z3="0.028745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.325298"
                                 y3="-0.366273"
                                 z3="-0.139842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.563025"
                                 y3="-2.528697"
                                 z3="-0.802111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.776292"
                                 y3="-2.177726"
                                 z3="-0.687078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.645125"
                                 y3="0.222874"
                                 z3="0.038151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.199872"
                                 y3="0.590342"
                                 z3="0.171327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.777213"
                                 y3="1.559153"
                                 z3="0.455006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.788598"
                                 y3="-0.556865"
                                 z3="-0.210681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.696388"
                                 y3="0.497185"
                                 z3="0.173161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.049336"
                                 y3="2.108869"
                                 z3="0.620931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.056314"
                                 y3="0.003996"
                                 z3="-0.041255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.42341"
                                 y3="1.283427"
                                 z3="-0.729705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.356162"
                                 y3="-0.328062"
                                 z3="1.092796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.187917"
                                 y3="1.333461"
                                 z3="0.373486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.820278"
                                 y3="1.229887"
                                 z3="-0.719956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.752937"
                                 y3="-0.372518"
                                 z3="1.099687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.483759"
                                 y3="0.402848"
                                 z3="0.192477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.525289"
                                 y3="1.135494"
                                 z3="0.342052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.870087"
                                 y3="-3.526482"
                                 z3="-1.114785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.536586"
                                 y3="-2.921701"
                                 z3="-0.917113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.181759"
                                 y3="-1.422325"
                                 z3="-0.435539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.883794"
                                 y3="2.158066"
                                 z3="0.646171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.679047"
                                 y3="-1.594901"
                                 z3="-0.53448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.15443"
                                 y3="3.143909"
                                 z3="0.94381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.943912"
                                 y3="-0.597652"
                                 z3="-0.233282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.901239"
                                 y3="1.938789"
                                 z3="-1.42882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.786236"
                                 y3="-0.921885"
                                 z3="1.807602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.179044"
                                 y3="1.766638"
                                 z3="0.504287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.391298"
                                 y3="1.838373"
                                 z3="-1.420648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.272549"
                                 y3="-1.008635"
                                 z3="1.815367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.573148"
                                 y3="0.365598"
                                 z3="0.200027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C20H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14N2O2/c23-19(14-7-3-1-4-8-14)21-16-11-12-17-18(13-16)24-20(22-17)15-9-5-2-6-10-15/h1-13,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,22,23,17,18,19,20,14,15,11,10,8,16,12,7,6,5,13,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:38OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s4;s5s7;s1s3;s6;s7s10;s9;s2s4;s12;s12;s13;s14;s15;s16;s16;s17s18;s19;s20;s22s23;s8;s10;s11;s4;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.921845 0.000000 2.310744 6.426048 0.000000 4.949009 2.311212 5.605101 0.000000 1.388076 4.138693 2.307326 3.693926 0.000000 2.286344 5.248774 1.416745 4.213588 1.431941 0.000000 3.695282 2.921170 4.178085 1.427023 2.358978 2.789788 0.000000 2.492370 2.789007 3.640640 2.472263 1.387992 2.489109 1.403112 0.000000 1.446249 6.242574 1.320465 5.910115 2.234665 2.190158 4.529786 3.599378 0.000000 3.601216 5.325708 2.576222 3.720750 2.445400 1.399404 2.458925 2.895720 3.569990 0.000000 4.120858 4.325844 3.766900 2.426159 2.751343 2.387672 1.427391 2.473702 4.517064 1.389310 0.000000 2.444273 7.358514 2.538028 7.277704 3.584618 3.634339 5.929519 4.882099 1.456269 4.994069 5.973324 0.000000 5.422178 1.211647 6.543095 1.417532 4.383373 5.228412 2.536852 3.003115 6.602256 4.983511 3.777936 7.854728 0.000000 2.774377 7.351001 3.758486 7.702199 4.139570 4.605311 6.469638 5.231011 2.483781 6.004185 6.790437 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8962189 0.0767116 0.0721144</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             rows="268">1.13240 0.85920 0.95624 0.90705 0.99074 1.19614 1.23183 0.17754 0.36738 0.45075 1.13242 0.85925 0.97115 0.84189 1.26324 1.12691 1.02835 0.35424 0.26316 0.35849 1.15976 0.83026 0.88553 0.76546 0.97877 1.04618 0.89747 0.05386 0.13548 0.27628 1.15918 0.83107 0.82401 0.76523 0.96575 0.99800 1.14240 0.16309 0.17956 0.46303 1.17434 0.81380 0.77154 0.30794 0.87048 0.86205 0.83875 -0.13855 0.02257 0.19041 1.17430 0.81395 0.76099 0.39200 0.84980 0.91748 0.84763 -0.03682 0.08958 0.21873 1.17438 0.81404 0.76484 0.30865 0.81839 0.93426 0.82395 -0.13122 -0.21880 0.16166 1.17423 0.81401 0.74048 0.60426 0.89798 0.95625 0.81523 0.07849 0.19224 0.22716 1.17452 0.81374 0.78968 0.37384 0.85714 0.82182 0.82655 -0.06252 0.14399 0.20462 1.17433 0.81406 0.75058 0.54551 0.91862 0.93427 0.78273 -0.00597 0.17336 0.22100 1.17430 0.81411 0.74574 0.54526 0.93312 0.89567 0.81531 0.20166 0.09692 0.25120 1.17429 0.81384 0.75472 0.45474 0.90041 0.92342 0.81529 -0.11006 -0.22737 0.17570 1.17445 0.81391 0.78979 0.26799 0.92994 0.83504 0.75740 0.07630 0.08918 0.16625 1.17435 0.81398 0.75290 0.55166 0.95525 0.90692 0.76469 0.11297 0.10435 0.21560 1.17436 0.81399 0.75388 0.55321 0.91986 0.93831 0.76601 0.04811 0.19255 0.21904 1.17430 0.81385 0.75421 0.43136 0.90384 0.85649 0.86869 -0.10085 0.05014 -0.01664 1.17438 0.81410 0.75450 0.52019 0.92097 0.93060 0.77242 -0.05219 0.16398 0.23394 1.17438 0.81411 0.75466 0.51764 0.93990 0.91310 0.77084 0.09818 0.02546 0.22177 1.17437 0.81400 0.75439 0.54711 0.92942 0.83421 0.85938 0.07105 0.19652 0.20617 1.17436 0.81402 0.75256 0.53812 0.93134 0.83587 0.86191 0.09133 0.21824 0.18506 1.17440 0.81412 0.75798 0.51448 0.94264 0.90892 0.76358 0.12389 0.02108 0.21662 1.17439 0.81412 0.75713 0.50672 0.92675 0.83489 0.85817 0.02055 0.17405 0.15363 1.17439 0.81413 0.75688 0.50299 0.92428 0.83548 0.86004 0.00425 0.18315 0.16249 1.17440 0.81414 0.75747 0.51693 0.94755 0.82451 0.84465 0.14918 0.11969 0.08130 0.49718 0.17391 0.51391 0.22916 0.51837 0.25291 0.49327 0.18482 0.51347 0.21594 0.51304 0.21806 0.51847 0.24708 0.51853 0.24696 0.51554 0.22705 0.51748 0.22490 0.51852 0.24644 0.51801 0.24444 0.51825 0.24502 0.51797 0.24493</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7568 -1.8111 -0.5458</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3433</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.7776 -133.0141 -139.5718</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.9524 -4.4468 -1.8547</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.0103 -10.2263 -16.7840 -13.9524 -4.4468 -1.8547</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.1719 -13.2439 4.5267 -16.1072 19.2915 3.7916 26.0114 -1.6039 -8.6901 -40.4824</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14070.1761 -1317.9295 -413.4096 -107.1238 -87.3421 -81.3527 -78.6228 -20.3986 -140.3826 -3018.4766 -3059.8585 -292.9447 -138.8327 -93.1513 12.4684</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.243145"
                                 y3="0.628756"
                                 z3="0.063401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.686521"
                                 y3="1.702482"
                                 z3="0.057058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.974676"
                                 y3="-1.558075"
                                 z3="-0.223549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.580645"
                                 y3="-0.634259"
                                 z3="-0.137216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.105093"
                                 y3="-0.195004"
                                 z3="-0.056236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.560369"
                                 y3="-1.533756"
                                 z3="-0.232093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.176984"
                                 y3="-0.856758"
                                 z3="-0.163337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.233662"
                                 y3="0.197844"
                                 z3="-0.016696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.349769"
                                 y3="-0.292971"
                                 z3="-0.050112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.61111"
                                 y3="-2.567078"
                                 z3="-0.379972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.749417"
                                 y3="-2.213633"
                                 z3="-0.342673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.693915"
                                 y3="0.266361"
                                 z3="0.038257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.268996"
                                 y3="0.575007"
                                 z3="-0.001214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.897727"
                                 y3="1.659882"
                                 z3="0.23351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.814949"
                                 y3="-0.602707"
                                 z3="-0.07256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.7706"
                                 y3="0.455882"
                                 z3="0.050679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.208109"
                                 y3="2.173228"
                                 z3="0.316673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.120022"
                                 y3="-0.080514"
                                 z3="0.011486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.524604"
                                 y3="1.603333"
                                 z3="-0.306175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.452447"
                                 y3="-0.718569"
                                 z3="0.469031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.322215"
                                 y3="1.307818"
                                 z3="0.206395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.933569"
                                 y3="1.570258"
                                 z3="-0.275188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.863589"
                                 y3="-0.748777"
                                 z3="0.504587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.607897"
                                 y3="0.392242"
                                 z3="0.125191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.561907"
                                 y3="1.229483"
                                 z3="0.10863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.927293"
                                 y3="-3.60426"
                                 z3="-0.517845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.50804"
                                 y3="-2.998468"
                                 z3="-0.454082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.154817"
                                 y3="-1.468074"
                                 z3="-0.277146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.031682"
                                 y3="2.323189"
                                 z3="0.317982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.639559"
                                 y3="-1.67279"
                                 z3="-0.222583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.361797"
                                 y3="3.247219"
                                 z3="0.467321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.980825"
                                 y3="-0.75243"
                                 z3="-0.074367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.981485"
                                 y3="2.508221"
                                 z3="-0.59717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.898862"
                                 y3="-1.6002"
                                 z3="0.816367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.33901"
                                 y3="1.710631"
                                 z3="0.271468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.506009"
                                 y3="2.459799"
                                 z3="-0.559274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.380757"
                                 y3="-1.654611"
                                 z3="0.839015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.702757"
                                 y3="0.366903"
                                 z3="0.152839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C20H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14N2O2/c23-19(14-7-3-1-4-8-14)21-16-11-12-17-18(13-16)24-20(22-17)15-9-5-2-6-10-15/h1-13,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,22,23,17,18,19,20,14,15,11,10,8,16,12,7,6,5,13,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:38OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s4;s5s7;s1s3;s6;s7s10;s9;s2s4;s12;s12;s13;s14;s15;s16;s16;s17s18;s19;s20;s22s23;s8;s10;s11;s4;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 5.045249 0.000000 2.323727 6.539046 0.000000 4.990431 2.347192 5.632271 0.000000 1.409984 4.241418 2.319762 3.712703 0.000000 2.286910 5.347234 1.414542 4.238642 1.424942 0.000000 3.735699 2.979427 4.210909 1.421425 2.378501 2.820666 0.000000 2.515288 2.878522 3.663260 2.493040 1.395764 2.502675 1.422514 0.000000 1.444674 6.358468 1.330888 5.940864 2.246821 2.185090 4.563132 3.617042 0.000000 3.615725 5.412440 2.574684 3.739254 2.444495 1.410927 2.483829 2.913830 3.574999 0.000000 4.147227 4.387267 3.783228 2.426938 2.756105 2.410305 1.433905 2.487466 4.536282 1.406182 0.000000 2.477547 7.518885 2.520495 7.332198 3.619590 3.623896 5.980761 4.928360 1.458558 4.987243 5.993775 0.000000 5.512782 1.270383 6.601736 1.398087 4.441689 5.274746 2.540226 3.058716 6.675615 5.007133 3.773776 7.968989 0.000000 2.852887 7.586420 3.776543 7.831127 4.231859 4.642636 6.587342 5.341471 2.508038 6.051333 6.872142 1.421817 8.241809 0.000000 3.780579 8.809410 3.000447 8.395902 4.727498 4.358183 6.997137 6.101615 2.484664 5.570745 6.764536 1.422771 9.160250 2.460546 0.000000 7.015887 2.428464 8.007529 2.453491 5.912601 6.642273 3.831828 4.544770 8.155448 6.187613 4.842618 9.466421 1.507215 9.744721 10.639063 0.000000 4.262685 8.910861 4.966845 9.237434 5.638117 5.970290 7.996926 6.746087 3.792991 7.367646 8.251452 2.450804 9.616179 1.409802 2.830528 11.115399 0.000000 4.928457 9.967418 4.407076 9.717596 6.016400 5.751607 8.335072 7.359004 3.776737 6.978694 8.161108 2.450925 10.409686 2.831408 1.408177 11.902779 2.450322 0.000000 7.837366 2.862950 9.068577 3.701657 6.873817 7.748784 4.997424 5.482086 9.078328 7.419216 6.113344 10.311366 2.497643 10.436447 11.554508 1.418630 11.763047 12.760204 0.000000 7.823167 3.698859 8.497107 2.936305 6.599345 7.094764 4.324183 5.320851 8.827777 6.395663 5.001256 10.203152 2.581070 10.622551 11.281000 1.421010 12.014752 12.596961 2.448955 0.000000 5.126259 10.017628 5.224873 10.097345 6.401567 6.439386 8.778296 7.640229 4.290531 7.771588 8.823454 2.832113 10.618563 2.450067 2.449443 12.123788 1.415036 1.416453 12.860437 12.937048 0.000000 9.231097 4.262076 10.390498 4.881279 8.233115 9.043436 6.248295 6.843910 10.453197 8.605272 7.250250 11.704563 3.807188 11.842566 12.933970 2.454885 13.168811 14.153115 1.409694 2.826007 14.266331 0.000000 9.220891 4.863830 9.898313 4.332278 8.007564 8.492464 5.726714 6.717422 10.238561 7.743370 6.344032 11.611368 3.863849 12.008483 12.692508 2.457201 13.395623 14.008251 2.825356 1.411913 14.337208 2.447625 0.000000 9.854075 5.093262 10.766439 5.137687 8.734642 9.375191 6.557430 7.378161 10.980469 8.750134 7.351750 12.302764 4.344588 12.570174 13.461123 2.838989 13.931641 14.735943 2.448046 2.449101 14.958380 1.415183 1.414164 0.000000 2.869012 2.177240 4.515333 2.758492 2.198916 3.500804 2.191959 1.089830 4.200508 4.003570 3.477625 5.343802 2.787246 5.477995 6.637322 4.279593 6.838644 7.793430 4.994016 5.276569 7.885117 6.392303 6.616758 7.095578 0.000000 4.470765 6.446059 2.909512 4.612094 3.444957 2.183902 3.478854 4.006865 4.129382 1.093036 2.185380 5.429402 5.944916 6.636270 5.752981 7.019541 7.871646 7.144709 8.294022 7.071224 8.096177 9.414227 8.360442 9.446428 5.096593 0.000000 5.243656 4.873296 4.714087 2.615410 3.853071 3.407314 2.186562 3.468683 5.575052 2.163882 1.097218 7.026077 4.009461 7.950274 7.714364 4.778245 9.320915 9.120014 6.109930 4.648486 9.846509 7.095184 5.887450 7.002909 4.368911 2.510357 0.000000 5.800919 3.222331 6.130388 1.022009 4.451555 4.715858 2.073278 3.372872 6.613777 3.924359 2.519147 8.044274 2.064789 8.653805 9.013736 2.533738 10.063602 10.372123 3.879468 2.529355 10.849314 4.848756 3.857911 4.842785 3.761492 4.613551 2.255059 0.000000 2.476849 6.751860 4.058907 7.257863 3.878951 4.613675 6.121596 4.777265 2.728515 6.008507 6.624056 2.178839 7.513850 1.094141 3.448685 9.002137 2.181588 3.925502 9.603664 9.961115 3.445437 11.007066 11.321604 11.800234 4.726635 6.743181 7.720404 8.147001 0.000000 4.112728 8.988563 2.667352 8.285987 4.772097 4.081570 6.865470 6.167365 2.678952 5.109777 6.412952 2.173151 9.190427 3.444567 1.094690 10.629080 3.925035 2.186755 11.635227 11.154437 3.449548 12.984748 12.558315 13.411950 6.855003 5.101295 7.273183 8.796928 4.341120 0.000000 4.897223 9.188394 5.919522 9.767220 6.305232 6.811800 8.606601 7.282378 4.676858 8.221578 9.002575 3.442592 10.005620 2.172051 3.925869 11.484573 1.095341 3.443327 12.024441 12.462096 2.179854 13.421262 13.815940 14.262549 7.220636 8.800407 10.089198 10.646791 2.511089 5.020367 0.000000 5.903188 10.946969 5.072756 10.562318 6.898315 6.469746 9.158836 8.269471 4.653856 7.595988 8.855745 3.443021 11.328103 3.926772 2.171045 12.809157 3.443096 1.095365 13.711308 13.444300 2.181105 15.095508 14.855700 15.631966 8.771529 7.621150 9.758454 11.160457 5.020866 2.520031 4.348778 0.000000 7.494266 2.518748 8.942866 3.981303 6.681801 7.698487 5.097600 5.311932 8.806574 7.555326 6.345949 9.952039 2.650490 9.950303 11.247937 2.162469 11.231846 12.390258 1.094750 3.430854 12.388210 2.189538 3.919721 3.449233 4.654675 8.501904 6.512213 4.387488 9.061398 11.420497 11.417062 13.376347 0.000000 7.519539 4.047062 7.942027 2.686353 6.227639 6.544107 3.919809 5.068634 8.396400 5.720653 4.351731 9.803616 2.838384 10.341228 10.796802 2.197773 11.741093 12.141287 3.451707 1.097439 12.577097 3.922159 2.163858 3.433136 5.226584 6.304003 3.881606 2.062746 9.767087 10.589759 12.264654 12.938255 4.345577 0.000000 6.194620 11.027619 6.301235 11.176064 7.487883 7.531906 9.865835 8.709895 5.386127 8.856840 9.918494 3.927725 11.666611 3.441867 3.441042 13.171372 2.181004 2.182138 13.876058 14.005154 1.095612 15.283005 15.402015 16.001981 8.915399 9.154488 10.939216 11.937890 4.350915 4.356451 2.511739 2.512881 13.372595 13.656492 0.000000 9.939137 4.917404 11.229460 5.831856 9.025082 9.912352 7.156317 7.635304 11.210928 9.549307 8.218237 12.409930 4.670776 12.454759 13.677126 3.445314 13.745052 14.855966 2.173375 3.921295 14.892601 1.095297 3.440852 2.180290 7.083808 10.387257 8.110449 5.868616 11.571800 13.783962 13.928028 15.823893 2.525272 5.017290 15.884459 0.000000 9.921433 5.823863 10.410252 5.003521 8.656880 9.005865 6.334672 7.432684 10.853055 8.135629 6.758962 12.252716 4.752237 12.732386 13.268916 3.447981 14.127366 14.609420 3.920582 2.175188 15.011782 3.441105 1.095372 2.179620 7.439635 8.640943 6.161725 4.374835 12.097030 13.063535 14.595337 15.415135 5.014808 2.482595 16.085958 4.347329 0.000000 10.949398 6.163444 11.841015 6.210210 9.826157 10.444731 7.631157 8.472478 12.072282 9.779583 8.376175 13.397539 5.439925 13.662044 14.551795 3.934489 15.020771 15.829734 3.440946 3.441328 16.052661 2.182039 2.179680 1.095502 8.186540 10.438285 7.966054 5.859322 12.884885 14.491491 15.340661 16.722632 4.358396 4.333518 17.095072 2.513867 2.510983 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9175347 0.0749372 0.0695918</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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 14878 NPrTT= 77574 LenC2= 11199 LenP2D= 35332.</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= 268 RedAO= T EigKep= 3.85D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38.</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">-1028.79376437047</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.76798497127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025779399209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.03814823014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270163258878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.07831727111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040169040968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.14571869575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067401424643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15007369931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004355003558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15123682513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001163125815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15132367057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086845443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15135511849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031447919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15133396292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021155568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15133370613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000256795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15133430885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000602720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15133438077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15133441935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15133442127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15133442134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15133442141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</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">-1029.15133442</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">1.024971048075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.848636555113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.068479423520e+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=659644815.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237314 IEndB=      237314 NGot=   939524096 MDV=   289611702</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611702 LenY=   289539437</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=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.08460703e+00 -7.12523746e-01 -2.14735816e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002631784 0.005494417 0.001700667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034127310 0.066689375 0.015420265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001686514 -0.009723567 -0.003034768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002562328 0.002750408 0.002664276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002880727 -0.013550444 -0.004225553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009950497 0.014704542 0.004523190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017816383 -0.005542041 -0.001219792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007385810 0.016186755 0.005160519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001120932 0.007590044 0.002363521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009806230 -0.008583693 -0.002773869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007141843 0.002401881 0.000708215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011182909 -0.009767839 -0.002972788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027502873 -0.069667595 -0.017786919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007713143 0.008500242 0.002672956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002700026 -0.010095455 -0.003121240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010559600 0.001153852 -0.001143211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235691 0.008896034 0.002736692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006062209 -0.007771596 -0.002451314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001379931 0.007397984 -0.005215189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003304098 -0.006775391 0.004059945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010969434 0.005752341 0.001721174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004407369 0.006515492 -0.007316242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006025809 -0.006099190 0.006923945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011766603 -0.001149939 0.000670106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000924353 -0.004567576 -0.001455679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000157973 -0.002384104 -0.000737819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004898712 -0.002948536 -0.000862781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001138169 0.003274592 0.000694062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000672977 -0.000026806 0.000021758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001694962 -0.000975153 -0.000294591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000348297 0.003845087 0.001199778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003327819 -0.002239760 -0.000727450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001872527 0.001432644 -0.001276164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002412693 -0.002003463 0.002576138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003896686 0.001681552 0.000504727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002156119 0.001974895 -0.002640673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002051168 -0.002216072 0.002837464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003811026 -0.000153915 0.000096646</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069667595</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011534057</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16489801964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16493776157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039741925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16493206475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005696816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16493870278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006638025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16493888950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16493891425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16493891657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16493891675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16493891677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16493891679</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">-1029.16493892</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.024106818927e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.817363886634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.053326765445e+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=659644815.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237314 IEndB=      237314 NGot=   939524096 MDV=   289611702</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611702 LenY=   289539437</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=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="268">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="268">-18.833006 -18.746706 -14.055470 -14.010191 -10.017217 -9.998054 -9.971863 -9.970927 -9.944084 -9.935649 -9.932543 -9.931289 -9.926045 -9.925514 -9.923582 -9.923226 -9.922493 -9.920408 -9.916641 -9.915550 -9.914738 -9.913756 -9.913717 -9.913423 -1.029917 -0.960714 -0.875890 -0.857870 -0.797200 -0.792189 -0.779183 -0.719359 -0.706074 -0.693628 -0.693010 -0.682419 -0.672249 -0.615643 -0.590263 -0.573609 -0.566457 -0.560873 -0.548218 -0.536180 -0.526268 -0.505815 -0.485980 -0.474070 -0.463549 -0.444422 -0.435811 -0.422506 -0.420376 -0.415856 -0.408514 -0.404836 -0.399566 -0.392723 -0.389087 -0.383691 -0.381517 -0.376977 -0.363280 -0.359455 -0.348082 -0.337407 -0.328949 -0.321993 -0.321647 -0.316651 -0.316033 -0.306082 -0.300620 -0.277034 -0.246120 -0.243219 -0.240618 -0.237469 -0.234007 -0.226755 -0.214858 -0.193542 -0.093961 -0.079826 -0.055935 -0.044453 -0.042094 -0.029178 0.003215 0.017370 0.040308 0.064695 0.080759 0.090052 0.092616 0.100542 0.102372 0.109674 0.117356 0.125072 0.125895 0.130610 0.136015 0.139931 0.144019 0.149309 0.152343 0.156321 0.161402 0.169273 0.180668 0.187710 0.197262 0.199600 0.207390 0.210048 0.226904 0.227939 0.238962 0.240888 0.246121 0.251044 0.254838 0.258704 0.262513 0.269348 0.271627 0.281490 0.285985 0.291052 0.301368 0.302958 0.308415 0.319209 0.323839 0.324361 0.328229 0.330746 0.332900 0.335755 0.341559 0.348241 0.350528 0.357612 0.358886 0.363797 0.364519 0.370927 0.372682 0.380173 0.383425 0.384245 0.386086 0.393339 0.394637 0.401524 0.403622 0.407158 0.408739 0.412382 0.416208 0.421600 0.428934 0.432567 0.444297 0.446561 0.461823 0.469133 0.473206 0.482386 0.483665 0.486437 0.489102 0.516537 0.517399 0.523133 0.537524 0.559260 0.560654 0.572523 0.593542 0.601561 0.609094 0.609502 0.617430 0.621486 0.633546 0.646429 0.648984 0.654884 0.657805 0.680476 0.687905 0.692520 0.702778 0.709876 0.728812 0.753991 0.769797 0.781256 0.795540 0.830454 0.854834 0.871041 0.887355 0.894517 0.902534 0.910747 0.913793 0.930556 0.932167 0.944600 0.952308 0.965956 0.977504 0.981613 0.991042 1.009994 1.028763 1.034620 1.047646 1.061388 1.095452 1.113152 1.125180 1.146014 1.154593 1.163222 1.174711 1.184750 1.196626 1.241253 1.249312 1.270400 1.295293 1.353228 1.362133 1.386415 1.442715 1.472928 1.478968 1.517070 1.720725 1.796671 22.252215 22.303715 22.384894 22.483095 22.487760 22.532694 22.538209 22.548712 22.571298 22.578825 22.594904 22.620601 22.648682 22.660723 22.675510 22.679295 22.707090 22.757567 22.766556 22.770619 31.492776 31.557669 41.535658 41.555796</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="268">29.115329 29.117257 22.044404 22.045850 15.956876 15.953815 15.952744 15.957214 15.952421 15.953735 15.953534 15.954869 15.955739 15.956197 15.954568 15.955389 15.955716 15.954522 15.953122 15.956090 15.954321 15.954365 15.956064 15.955544 2.369845 2.428719 2.116713 2.213985 1.527655 1.529181 1.573265 1.663084 1.632993 1.672016 1.632382 1.623813 1.782965 1.714455 1.635617 1.608531 1.556400 1.494662 1.555474 1.559723 1.658774 1.431879 1.423524 1.318478 1.383257 1.474743 1.451199 1.432592 1.361478 1.506226 1.322653 1.412891 1.314804 1.290971 1.282219 1.456521 1.343578 1.563931 2.139497 1.626559 1.023590 1.028868 1.491221 1.652745 1.354611 1.427632 1.601114 1.466863 1.624715 1.422537 1.217945 1.379292 1.914405 1.397599 1.165912 1.464624 2.366926 1.545872 1.686082 1.652149 1.379645 1.419243 1.513357 1.670227 1.925915 1.887184 1.445199 2.230827 1.645173 1.751346 1.412182 1.272037 1.818367 1.868486 1.175135 1.386837 1.289344 1.430618 1.571151 1.437216 1.512447 1.538154 1.496309 1.530804 1.407925 1.614091 1.713342 1.883649 1.184030 1.043683 1.439890 1.076127 1.467301 1.393552 1.502947 1.417115 1.495437 1.523051 1.282366 1.325097 1.388802 1.294303 1.487982 1.628593 1.497809 1.745261 1.366267 1.653664 1.695275 1.436399 1.407962 1.468021 1.440166 1.699592 1.882330 1.815975 1.502845 1.949119 1.793454 1.718872 1.787655 1.675044 1.578885 1.759160 1.881456 1.490021 1.722246 1.885642 1.576435 1.901648 1.945599 1.909219 1.689630 2.097988 1.503577 2.019250 2.182044 1.945989 2.354761 2.270316 2.034763 2.356565 1.624691 1.657556 2.304670 1.609648 1.979797 1.719369 1.957866 2.367615 1.832953 2.341291 2.329279 2.207766 2.287057 2.253973 2.497007 2.099576 2.296720 3.318959 3.040225 2.719760 2.187259 2.586768 2.005018 2.037924 2.140651 2.489474 2.444427 2.223970 2.524663 2.550934 2.310268 2.480027 2.586157 2.436160 2.590906 2.618168 2.728735 2.619531 2.756482 2.840803 2.923084 2.773346 2.850393 2.758235 2.861858 2.997939 2.866414 2.898124 2.800856 2.796468 2.905426 2.893013 2.929449 2.829411 3.084166 2.748288 2.785717 2.746212 2.618009 2.646911 2.865449 2.609811 3.063779 2.657878 2.661424 2.964855 2.719640 2.760032 2.730866 2.946159 2.840292 3.491172 3.299452 2.959301 2.903661 4.151071 5.057228 5.468839 57.410718 57.409420 57.409099 57.409567 57.410262 57.409004 57.406525 57.405515 57.404950 57.401369 57.400135 57.395296 57.389922 57.396343 57.396903 57.394792 57.398976 57.381184 57.383336 57.382477 80.072222 80.066846 105.841287 105.844177</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.024106818927D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3130.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 16:21:27 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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.269272 -0.199097 -0.029052 -0.491324 0.286667 -0.027641 0.549841 -0.500327 0.056637 -0.308498 -0.473295 0.325036 0.099732 -0.352681 -0.379326 0.264601 -0.232891 -0.230043 -0.386626 -0.402800 -0.237710 -0.220407 -0.218077 -0.229824 0.328918 0.256928 0.228717 0.321911 0.270590 0.268900 0.234446 0.234509 0.257414 0.257616 0.235038 0.237548 0.236735 0.237105</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="77">-9.99805 -9.97186 -9.97093 -9.94408 -9.93565 -9.93254 -9.93129 -9.92604 -9.92551 -9.92358 -9.92323 -9.92249 -9.92041 -9.91664 -9.91555 -9.91474 -9.91376 -9.91372 -9.91342 -1.02992 -0.96071 -0.87589 -0.85787 -0.79720 -0.79219 -0.77918 -0.71936 -0.70607 -0.69363 -0.69301 -0.68242 -0.67225 -0.61564 -0.59026 -0.57361 -0.56646 -0.56087 -0.54822 -0.53618 -0.52627 -0.50582 -0.48598 -0.47407 -0.46355 -0.44442 -0.43581 -0.42251 -0.42038 -0.41586 -0.40851 -0.40484 -0.39957 -0.39272 -0.38909 -0.38369 -0.38152 -0.37698 -0.36328 -0.35946 -0.34808 -0.33741 -0.32895 -0.32199 -0.32165 -0.31665 -0.31603 -0.30608 -0.30062 -0.27703 -0.24612 -0.24322 -0.24062 -0.23747 -0.23401 -0.22675 -0.21486 -0.19354</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.09396 -0.07983 -0.05593 -0.04445 -0.04209 -0.02918 0.00321 0.01737 0.04031 0.06469 0.08076 0.09005 0.09262 0.10054 0.10237 0.10967 0.11736 0.12507 0.12590 0.13061 0.13602 0.13993 0.14402 0.14931 0.15234 0.15632 0.16140 0.16927 0.18067 0.18771 0.19726 0.19960 0.20739 0.21005 0.22690 0.22794 0.23896 0.24089 0.24612 0.25104 0.25484 0.25870 0.26251 0.26935 0.27163 0.28149 0.28598 0.29105 0.30137 0.30296 0.30841 0.31921 0.32384 0.32436 0.32823 0.33075 0.33290 0.33575 0.34156 0.34824 0.35053 0.35761 0.35889 0.36380 0.36452 0.37093 0.37268 0.38017 0.38342 0.38425 0.38609 0.39334 0.39464 0.40152 0.40362 0.40716 0.40874 0.41238 0.41621 0.42160 0.42893 0.43257 0.44430 0.44656 0.46182 0.46913 0.47321 0.48239 0.48366 0.48644 0.48910 0.51654 0.51740 0.52313 0.53752 0.55926 0.56065 0.57252 0.59354 0.60156 0.60909 0.60950 0.61743 0.62149 0.63355 0.64643 0.64898 0.65488 0.65780 0.68048 0.68790 0.69252 0.70278 0.70988 0.72881 0.75399 0.76980 0.78126 0.79554 0.83045 0.85483 0.87104 0.88735 0.89452 0.90253 0.91075 0.91379 0.93056 0.93217 0.94460 0.95231 0.96596 0.97750 0.98161 0.99104 1.00999 1.02876 1.03462 1.04765 1.06139 1.09545 1.11315 1.12518 1.14601 1.15459 1.16322 1.17471 1.18475 1.19663 1.24125 1.24931 1.27040 1.29529 1.35323 1.36213 1.38642 1.44272 1.47293 1.47897 1.51707 1.72073 1.79667 22.25221 22.30372 22.38489 22.48310 22.48776 22.53269 22.53821 22.54871 22.57130 22.57883 22.59490 22.62060 22.64868 22.66072 22.67551 22.67930 22.70709 22.75757 22.76656 22.77062 31.49278 31.55767 41.53566 41.55580</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="268">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="268">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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>
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                                dataType="xsd:double"
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                     </module>
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               </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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.269463 -0.263882 -0.046623 -0.488535 0.306603 -0.018658 0.549582 -0.504197 0.074798 -0.313376 -0.478199 0.311668 0.134337 -0.352889 -0.368194 0.251816 -0.227706 -0.226683 -0.341246 -0.357041 -0.234778 -0.222804 -0.236965 -0.225497 0.332478 0.255211 0.221717 0.316052 0.264971 0.269736 0.230707 0.231065 0.275251 0.216595 0.231985 0.235077 0.231920 0.235166</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.07185708e+00 -8.44143211e-01 -5.90540820e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.531E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">22.1365242,-4.7357368,-17.4007874,-10.5846462,-1.2464507,-0.7510384</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0718571 -0.8441432 -0.0590541</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000256125 0.000077529 0.000037536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000096386 -0.000011474 0.000007164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000056177 -0.000008177 0.000029665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000139645 -0.000066468 0.000022679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000187071 -0.000039391 0.000000622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000028220 0.000117637 -0.000001305</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000114660 -0.000022054 -0.000009175</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14N2O2/c23-19(14-7-3-1-4-8-14)21-16-11-12-17-18(13-16)24-20(22-17)15-9-5-2-6-10-15/h1-13,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,22,23,17,18,19,20,14,15,11,10,8,16,12,7,6,5,13,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:38OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s4;s5s7;s1s3;s6;s7s10;s9;s2s4;s12;s12;s13;s14;s15;s16;s16;s17s18;s19;s20;s22s23;s8;s10;s11;s4;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291493</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H14N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.24315"
                        y3="0.62876"
                        z3="0.0634"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.68652"
                        y3="1.70248"
                        z3="0.05706"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.97468"
                        y3="-1.55808"
                        z3="-0.22355"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.58065"
                        y3="-0.63426"
                        z3="-0.13722"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.10509"
                        y3="-0.1950"
                        z3="-0.05624"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.56037"
                        y3="-1.53376"
                        z3="-0.23209"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.17698"
                        y3="-0.85676"
                        z3="-0.16334"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.23366"
                        y3="0.19784"
                        z3="-0.0167"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.34977"
                        y3="-0.29297"
                        z3="-0.05011"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.61111"
                        y3="-2.56708"
                        z3="-0.37997"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.74942"
                        y3="-2.21363"
                        z3="-0.34267"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.69392"
                        y3="0.26636"
                        z3="0.03826"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.2690"
                        y3="0.57501"
                        z3="-0.00121"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.89773"
                        y3="1.65988"
                        z3="0.23351"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.81495"
                        y3="-0.60271"
                        z3="-0.07256"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.7706"
                        y3="0.45588"
                        z3="0.05068"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.20811"
                        y3="2.17323"
                        z3="0.31667"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.12002"
                        y3="-0.08051"
                        z3="0.01149"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.5246"
                        y3="1.60333"
                        z3="-0.30618"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.45245"
                        y3="-0.71857"
                        z3="0.46903"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.32221"
                        y3="1.30782"
                        z3="0.2064"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.93357"
                        y3="1.57026"
                        z3="-0.27519"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.86359"
                        y3="-0.74878"
                        z3="0.50459"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.6079"
                        y3="0.39224"
                        z3="0.12519"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.56191"
                        y3="1.22948"
                        z3="0.10863"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.92729"
                        y3="-3.60426"
                        z3="-0.51785"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.50804"
                        y3="-2.99847"
                        z3="-0.45408"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.15482"
                        y3="-1.46807"
                        z3="-0.27715"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.03168"
                        y3="2.32319"
                        z3="0.31798"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.63956"
                        y3="-1.67279"
                        z3="-0.22258"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.3618"
                        y3="3.24722"
                        z3="0.46732"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.98083"
                        y3="-0.75243"
                        z3="-0.07437"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.98149"
                        y3="2.50822"
                        z3="-0.59717"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.89886"
                        y3="-1.6002"
                        z3="0.81637"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.33901"
                        y3="1.71063"
                        z3="0.27147"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.50601"
                        y3="2.4598"
                        z3="-0.55927"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.38076"
                        y3="-1.65461"
                        z3="0.83902"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.70276"
                        y3="0.3669"
                        z3="0.15284"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <formula concise="C20H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</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/C20H14N2O2/c23-19(14-7-3-1-4-8-14)21-16-11-12-17-18(13-16)24-20(22-17)15-9-5-2-6-10-15/h1-13,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,22,23,17,18,19,20,14,15,11,10,8,16,12,7,6,5,13,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:38OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s4;s5s7;s1s3;s6;s7s10;s9;s2s4;s12;s12;s13;s14;s15;s16;s16;s17s18;s19;s20;s22s23;s8;s10;s11;s4;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/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-11592.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=000291493-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">000291493</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000269 0.000068 0.014289 0.004107</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.128161e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1710.7653594077</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">632</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.243145"
                                 y3="0.628756"
                                 z3="0.063401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.686521"
                                 y3="1.702482"
                                 z3="0.057058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.974676"
                                 y3="-1.558075"
                                 z3="-0.223549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
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                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
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                           <bond atomRefs2="a22 a36" order="S"/>
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                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
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                        <formula concise="C20H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14N2O2/c23-19(14-7-3-1-4-8-14)21-16-11-12-17-18(13-16)24-20(22-17)15-9-5-2-6-10-15/h1-13,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,22,23,17,18,19,20,14,15,11,10,8,16,12,7,6,5,13,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:38OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s4;s5s7;s1s3;s6;s7s10;s9;s2s4;s12;s12;s13;s14;s15;s16;s16;s17s18;s19;s20;s22s23;s8;s10;s11;s4;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.800234 4.726635 6.743181 7.720404 8.147001 0.000000 4.112728 8.988563 2.667351 8.285987 4.772096 4.081570 6.865470 6.167365 2.678952 5.109777 6.412952 2.173151 9.190427 3.444566 1.094690 10.629079 3.925035 2.186756 11.635227 11.154437 3.449547 12.984748 12.558315 13.411950 6.855003 5.101295 7.273183 8.796928 4.341120 0.000000 4.897223 9.188394 5.919522 9.767221 6.305232 6.811800 8.606601 7.282379 4.676857 8.221579 9.002575 3.442592 10.005619 2.172051 3.925869 11.484573 1.095341 3.443327 12.024441 12.462096 2.179854 13.421262 13.815940 14.262549 7.220637 8.800406 10.089198 10.646791 2.511089 5.020367 0.000000 5.903188 10.946969 5.072755 10.562318 6.898315 6.469745 9.158835 8.269471 4.653855 7.595988 8.855745 3.443021 11.328103 3.926771 2.171046 12.809157 3.443096 1.095365 13.711308 13.444301 2.181104 15.095508 14.855700 15.631966 8.771530 7.621150 9.758454 11.160456 5.020866 2.520031 4.348778 0.000000 7.494266 2.518748 8.942866 3.981303 6.681801 7.698488 5.097600 5.311931 8.806574 7.555326 6.345949 9.952038 2.650490 9.950303 11.247937 2.162470 11.231845 12.390258 1.094750 3.430855 12.388209 2.189539 3.919722 3.449234 4.654674 8.501904 6.512213 4.387488 9.061397 11.420497 11.417062 13.376347 0.000000 7.519539 4.047062 7.942027 2.686353 6.227639 6.544108 3.919809 5.068634 8.396401 5.720653 4.351732 9.803615 2.838385 10.341229 10.796802 2.197772 11.741093 12.141287 3.451706 1.097439 12.577097 3.922159 2.163858 3.433136 5.226584 6.304004 3.881606 2.062746 9.767087 10.589759 12.264654 12.938256 4.345577 0.000000 6.194620 11.027619 6.301235 11.176064 7.487883 7.531905 9.865834 8.709895 5.386127 8.856840 9.918494 3.927725 11.666611 3.441866 3.441042 13.171371 2.181004 2.182137 13.876058 14.005154 1.095612 15.283004 15.402014 16.001981 8.915399 9.154487 10.939215 11.937889 4.350915 4.356450 2.511739 2.512880 13.372594 13.656492 0.000000 9.939137 4.917404 11.229460 5.831855 9.025082 9.912353 7.156317 7.635304 11.210928 9.549307 8.218237 12.409930 4.670776 12.454760 13.677125 3.445314 13.745051 14.855966 2.173375 3.921295 14.892600 1.095297 3.440852 2.180290 7.083807 10.387257 8.110449 5.868616 11.571800 13.783962 13.928028 15.823893 2.525273 5.017290 15.884458 0.000000 9.921433 5.823863 10.410252 5.003521 8.656880 9.005865 6.334673 7.432684 10.853055 8.135629 6.758962 12.252716 4.752237 12.732387 13.268916 3.447981 14.127366 14.609421 3.920582 2.175188 15.011781 3.441105 1.095372 2.179620 7.439635 8.640943 6.161725 4.374835 12.097030 13.063535 14.595338 15.415135 5.014808 2.482595 16.085958 4.347329 0.000000 10.949399 6.163444 11.841016 6.210210 9.826158 10.444732 7.631158 8.472479 12.072283 9.779583 8.376175 13.397539 5.439926 13.662045 14.551795 3.934490 15.020771 15.829735 3.440946 3.441329 16.052661 2.182040 2.179681 1.095502 8.186540 10.438286 7.966055 5.859323 12.884885 14.491491 15.340662 16.722632 4.358397 4.333518 17.095072 2.513866 2.510984 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H14N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.281277"
                                 y3="-0.581308"
                                 z3="0.031542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.640982"
                                 y3="-1.686124"
                                 z3="-0.041184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.997767"
                                 y3="1.624116"
                                 z3="-0.118314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.551098"
                                 y3="0.658857"
                                 z3="-0.089091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.137585"
                                 y3="0.240539"
                                 z3="-0.036232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.583653"
                                 y3="1.590736"
                                 z3="-0.128162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.148996"
                                 y3="0.892118"
                                 z3="-0.101456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.198447"
                                 y3="-0.16313"
                                 z3="-0.021127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.381547"
                                 y3="0.353234"
                                 z3="-0.024314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.627311"
                                 y3="2.624783"
                                 z3="-0.211056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.730762"
                                 y3="2.26043"
                                 z3="-0.195722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.729513"
                                 y3="-0.201349"
                                 z3="0.028746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.231138"
                                 y3="-0.561209"
                                 z3="-0.028815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.9429"
                                 y3="-1.602925"
                                 z3="0.13652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.844552"
                                 y3="0.680567"
                                 z3="-0.027711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.733487"
                                 y3="-0.455799"
                                 z3="0.030631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.256788"
                                 y3="-2.111518"
                                 z3="0.187262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.153191"
                                 y3="0.163053"
                                 z3="0.02336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.479878"
                                 y3="-1.583826"
                                 z3="-0.397114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.423063"
                                 y3="0.685543"
                                 z3="0.521642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.364924"
                                 y3="-1.233333"
                                 z3="0.131115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.889018"
                                 y3="-1.562359"
                                 z3="-0.363923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.834357"
                                 y3="0.703849"
                                 z3="0.559214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.571109"
                                 y3="-0.416285"
                                 z3="0.109372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.519602"
                                 y3="-1.202797"
                                 z3="0.039542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.93636"
                                 y3="3.670684"
                                 z3="-0.283899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.494764"
                                 y3="3.045502"
                                 z3="-0.25777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.131002"
                                 y3="1.495851"
                                 z3="-0.176569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.081431"
                                 y3="-2.276103"
                                 z3="0.179504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.661809"
                                 y3="1.756712"
                                 z3="-0.110556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.417856"
                                 y3="-3.19175"
                                 z3="0.27049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.009359"
                                 y3="0.844874"
                                 z3="-0.020464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.930787"
                                 y3="-2.465042"
                                 z3="-0.744155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.875285"
                                 y3="1.547504"
                                 z3="0.923307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.38447"
                                 y3="-1.632483"
                                 z3="0.17075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.45556"
                                 y3="-2.436295"
                                 z3="-0.702954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.35748"
                                 y3="1.583472"
                                 z3="0.949659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.6661"
                                 y3="-0.400188"
                                 z3="0.138703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C20H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14N2O2/c23-19(14-7-3-1-4-8-14)21-16-11-12-17-18(13-16)24-20(22-17)15-9-5-2-6-10-15/h1-13,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,22,23,17,18,19,20,14,15,11,10,8,16,12,7,6,5,13,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:38OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s4;s5s7;s1s3;s6;s7s10;s9;s2s4;s12;s12;s13;s14;s15;s16;s16;s17s18;s19;s20;s22s23;s8;s10;s11;s4;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9175346 0.0749372 0.0695918</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= 14878 NPrTT= 77574 LenC2= 11199 LenP2D= 35332.</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= 268 RedAO= T EigKep= 3.85D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38.</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">-1028.81784186566</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.73048344834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.087358417324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.03826115432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.307777705981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.09484636759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056585213269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.15627279855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061426430954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16303336188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006760563333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16473547661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001702114728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16486790082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132424216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16491217741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044276585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16494599644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033819038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16494522994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000766502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16494639871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001168764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16494638177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16494644091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16494644436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16494644448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.16494644454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1029.16494644</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">1.024106767546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.817363682679e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.053326609281e+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=659645255.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237754 IEndB=      237754 NGot=   939524096 MDV=   289611262</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611262 LenY=   289538997</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=  36046 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523444 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=659419041.</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= 36046 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 1.38D+03 2.87D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.27D+02 3.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.09D+00 8.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 8.27D-04 2.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 2.36D-07 4.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.92D-11 3.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.72D-15 3.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 577 with 117 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 284.57 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">521.999 -17.647 236.716 2.021 6.191 94.989</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">838.343 -47.217 564.250 4.452 16.210 149.421</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">PT3252.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 16:35:11 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-18.83301 -18.74671 -14.05548 -14.01019 -10.01722 -9.99805 -9.97187 -9.97093 -9.94409 -9.93565 -9.93254 -9.93129 -9.92605 -9.92551 -9.92359 -9.92323 -9.92249 -9.92041 -9.91665 -9.91555 -9.91473 -9.91375 -9.91371 -9.91342 -1.02992 -0.96072 -0.87589 -0.85787 -0.79720 -0.79219 -0.77918 -0.71936 -0.70607 -0.69363 -0.69301 -0.68242 -0.67225 -0.61564 -0.59026 -0.57361 -0.56646 -0.56087 -0.54822 -0.53618 -0.52627 -0.50582 -0.48598 -0.47407 -0.46355 -0.44442 -0.43581 -0.42251 -0.42038 -0.41586 -0.40852 -0.40484 -0.39957 -0.39272 -0.38909 -0.38369 -0.38152 -0.37698 -0.36328 -0.35946 -0.34808 -0.33740 -0.32895 -0.32199 -0.32165 -0.31665 -0.31603 -0.30608 -0.30062 -0.27704 -0.24612 -0.24322 -0.24062 -0.23747 -0.23401 -0.22676 -0.21486 -0.19354</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.09396 -0.07982 -0.05594 -0.04445 -0.04210 -0.02918 0.00321 0.01737 0.04031 0.06469 0.08075 0.09005 0.09261 0.10055 0.10237 0.10967 0.11736 0.12507 0.12589 0.13061 0.13601 0.13993 0.14402 0.14930 0.15234 0.15632 0.16140 0.16927 0.18067 0.18770 0.19725 0.19960 0.20739 0.21004 0.22690 0.22793 0.23895 0.24086 0.24610 0.25104 0.25483 0.25870 0.26251 0.26934 0.27162 0.28149 0.28597 0.29105 0.30135 0.30294 0.30841 0.31920 0.32384 0.32435 0.32823 0.33074 0.33289 0.33574 0.34156 0.34824 0.35053 0.35763 0.35887 0.36380 0.36452 0.37092 0.37267 0.38017 0.38343 0.38423 0.38608 0.39335 0.39464 0.40151 0.40362 0.40716 0.40872 0.41238 0.41622 0.42160 0.42896 0.43256 0.44427 0.44656 0.46182 0.46912 0.47321 0.48239 0.48367 0.48643 0.48911 0.51653 0.51740 0.52314 0.53752 0.55925 0.56066 0.57252 0.59355 0.60159 0.60909 0.60950 0.61744 0.62148 0.63353 0.64644 0.64899 0.65488 0.65786 0.68048 0.68791 0.69253 0.70278 0.70989 0.72883 0.75399 0.76980 0.78124 0.79552 0.83044 0.85483 0.87104 0.88734 0.89449 0.90253 0.91075 0.91379 0.93055 0.93216 0.94460 0.95228 0.96595 0.97750 0.98160 0.99102 1.00999 1.02876 1.03462 1.04768 1.06140 1.09546 1.11314 1.12517 1.14602 1.15460 1.16322 1.17471 1.18475 1.19662 1.24125 1.24931 1.27039 1.29528 1.35322 1.36211 1.38640 1.44271 1.47294 1.47898 1.51709 1.72072 1.79666 22.25221 22.30371 22.38489 22.48309 22.48776 22.53269 22.53821 22.54871 22.57129 22.57882 22.59491 22.62060 22.64868 22.66072 22.67551 22.67930 22.70709 22.75757 22.76655 22.77062 31.49277 31.55767 41.53566 41.55579</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.269471 -0.263871 -0.046633 -0.488567 0.306614 -0.018631 0.549653 -0.504327 0.074802 -0.313437 -0.478144 0.311736 0.134327 -0.352951 -0.368213 0.251791 -0.227746 -0.226707 -0.341209 -0.357078 -0.234759 -0.222807 -0.236958 -0.225477 0.332530 0.255236 0.221693 0.316061 0.265001 0.269748 0.230720 0.231073 0.275247 0.216620 0.231972 0.235083 0.231922 0.235154</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.269471 -0.263871 -0.046633 -0.172506 0.306614 -0.018631 0.549653 -0.171796 0.074802 -0.058201 -0.256452 0.311736 0.134327 -0.087951 -0.098465 0.251791 0.002974 0.004366 -0.065961 -0.140458 -0.002786 0.012276 -0.005036 0.009677</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">-1.07767183e+00 8.38891547e-01 -6.09076596e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.21998764e+02 -1.76472969e+01 2.36715542e+02 2.02145011e+00 6.19113100e+00 9.49886213e+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">-4.3090 -0.8992 -0.0002 0.0006 0.0007 1.3997 21.3639 31.5109 42.6628</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        y3="-0.718569"
                        z3="0.469031"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.322215"
                        y3="1.307818"
                        z3="0.206395"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.933569"
                        y3="1.570258"
                        z3="-0.275188"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.863589"
                        y3="-0.748777"
                        z3="0.504587"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.607897"
                        y3="0.392242"
                        z3="0.125191"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.561907"
                        y3="1.229483"
                        z3="0.10863"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.927293"
                        y3="-3.60426"
                        z3="-0.517845"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.50804"
                        y3="-2.998468"
                        z3="-0.454082"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.154817"
                        y3="-1.468074"
                        z3="-0.277146"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.031682"
                        y3="2.323189"
                        z3="0.317982"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.639559"
                        y3="-1.67279"
                        z3="-0.222583"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.361797"
                        y3="3.247219"
                        z3="0.467321"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.980825"
                        y3="-0.75243"
                        z3="-0.074367"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.981485"
                        y3="2.508221"
                        z3="-0.59717"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.898862"
                        y3="-1.6002"
                        z3="0.816367"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.33901"
                        y3="1.710631"
                        z3="0.271468"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.506009"
                        y3="2.459799"
                        z3="-0.559274"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.380757"
                        y3="-1.654611"
                        z3="0.839015"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.702757"
                        y3="0.366903"
                        z3="0.152839"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14N2O2/c23-19(14-7-3-1-4-8-14)21-16-11-12-17-18(13-16)24-20(22-17)15-9-5-2-6-10-15/h1-13,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,22,23,17,18,19,20,14,15,11,10,8,16,12,7,6,5,13,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:38OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s4;s5s7;s1s3;s6;s7s10;s9;s2s4;s12;s12;s13;s14;s15;s16;s16;s17s18;s19;s20;s22s23;s8;s10;s11;s4;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
