<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216806</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-1.94885"/>
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                        y3="-2.2287"
                        z3="0.04206"/>
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                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
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                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
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               <formula concise="C29H26N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.32249999999965</scalar>
               </property>
               <list cmlx:templateRef="charge">
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                     <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/C29H26N2O2/c32-27-25-15-7-8-16-26(25)28(33)29(27,23-11-3-1-4-12-23)17-9-10-18-30-19-21-31(22-20-30)24-13-5-2-6-14-24/h1-8,11-16H,17-22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,28,29,31,32,24,25,22,23,20,21,26,27,18,19,10,16,6,7,8,9,13,17,14,15,11,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)(27,28)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,23.3,24.3,25.3,26.3,27.3,28.3,32.1,33.1/rA:59O1O1NNCCCCCCC3C3C3C3C3CC3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s1s5;s2s5;s5;s11;s12s14;s3;s4;s14;s15;s13;s13;s10;s16s22;s18;s19s24;s17;s17;s20;s21;s28s29;s26;s27;s31s32;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s16;s16;s18;s19;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-28884.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=000216806.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">
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                        <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>
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                     <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>
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               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216806</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 14 14 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 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 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="59">0 0 2 2 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 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="63">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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 25 26 26 27 27 28 28 29 29 30 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">11 12 6 7 16 8 9 17 10 11 12 13 8 34 35 9 36 37 38 39 40 41 22 42 43 14 15 20 21 15 18 19 23 44 45 26 27 24 46 25 47 28 48 29 49 23 25 50 51 31 52 32 53 30 54 30 55 56 33 57 33 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.2019 1.2027 1.4993 1.5002 1.5055 1.4968 1.4962 1.4237 1.5468 1.5591 1.5575 1.5146 1.5409 1.1135 1.1117 1.5423 1.1122 1.1112 1.114 1.114 1.1134 1.1138 1.4398 1.1179 1.1181 1.4949 1.4946 1.4038 1.4036 1.4135 1.3856 1.3856 1.4456 1.1209 1.1185 1.4156 1.4151 1.4089 1.0908 1.4086 1.0902 1.397 1.094 1.3971 1.0941 1.2066 1.3951 1.0909 1.091 1.393 1.088 1.3934 1.0877 1.398 1.0893 1.3979 1.0893 1.0882 1.3984 1.09 1.3981 1.09 1.0853</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">6 6 7 8 8 9 10 10 10 11 11 12 3 3 3 8 8 34 3 3 3 9 9 36 4 4 4 6 6 38 4 4 4 7 7 40 5 5 5 22 22 42 1 1 5 2 2 5 5 5 20 11 11 15 12 12 14 3 3 3 23 23 44 4 4 26 14 14 24 15 15 25 13 13 28 13 13 29 18 18 25 19 19 24 17 17 31 17 17 32 20 20 30 21 21 30 28 28 29 26 26 33 27 27 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">7 16 16 9 17 17 11 12 13 12 13 13 8 34 35 34 35 35 9 36 37 36 37 37 6 38 39 38 39 39 7 40 41 40 41 41 22 42 43 42 43 43 5 14 14 5 15 15 20 21 21 15 18 18 14 19 19 23 44 45 44 45 45 26 27 27 24 46 46 25 47 47 28 48 48 29 49 49 25 50 50 24 51 51 31 52 52 32 53 53 30 54 54 30 55 55 29 56 56 33 57 57 33 58 58 32 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">109.4187 111.4578 110.1357 110.5634 117.3686 117.5281 109.4765 109.7091 109.1785 103.8923 112.2445 112.2173 109.1651 108.4245 113.0164 108.9664 109.9579 107.2148 108.9076 113.1101 108.5543 109.7183 108.9494 107.5162 109.6795 109.3876 111.3943 108.9472 109.7668 107.6105 109.4636 111.463 109.4382 109.831 109.0421 107.5538 112.5454 108.8655 108.8127 110.1409 110.2601 105.9896 125.7641 126.6393 107.5942 125.993 126.3354 107.6594 120.3689 120.3967 119.1835 110.3829 128.5972 121.0187 110.3542 128.6106 121.0328 110.0163 107.4936 113.35 109.1799 109.8581 106.7985 120.3512 120.7418 118.6566 118.0683 120.8681 121.0632 118.0893 120.8576 121.0529 120.3002 120.4868 119.2114 120.3005 120.4798 119.2184 120.9165 119.2407 119.8427 120.8734 119.3081 119.8185 120.2142 120.2598 119.5133 120.1966 120.3753 119.4205 120.3 119.6604 120.0394 120.3013 119.6542 120.0443 119.594 120.2019 120.2035 120.8589 119.4272 119.7138 120.8763 119.4044 119.7193 119.195 120.3976 120.4071</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">10 16 10 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">22 23 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">23 22 23 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">14 18 14 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2069</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.2739</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3812</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8195</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="168">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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="168">7 7 7 16 16 16 6 6 6 16 16 16 6 6 6 7 7 7 9 9 9 17 17 17 8 8 8 17 17 17 8 8 9 9 11 11 11 12 12 12 13 13 13 10 10 12 12 13 13 10 10 11 11 13 13 10 10 11 11 12 12 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 5 5 5 42 42 42 43 43 43 1 1 5 5 2 2 5 5 5 5 21 21 5 5 20 20 11 11 18 18 11 11 15 15 12 12 14 14 4 4 27 27 4 4 26 26 14 14 46 46 15 15 47 47 13 13 48 48 13 13 49 49 18 18 50 50 17 17 52 52 17 17 53 53 20 20 54 54 21 21 55 55 26 26 57 57 27 27 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="168">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="168">6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 15 15 15 15 18 18 18 18 19 19 19 19 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 25 25 25 25 31 31 31 31 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="168">8 34 35 8 34 35 9 36 37 9 36 37 23 44 45 23 44 45 6 38 39 6 38 39 7 40 41 7 40 41 26 27 26 27 22 42 43 22 42 43 22 42 43 1 14 1 14 1 14 2 15 2 15 2 15 20 21 20 21 20 21 4 38 39 4 38 39 4 38 39 4 40 41 4 40 41 4 40 41 3 44 45 3 44 45 3 44 45 15 18 15 18 14 19 14 19 28 48 28 48 29 49 29 49 12 19 12 19 24 46 24 46 25 47 25 47 31 52 31 52 32 53 32 53 25 50 25 50 24 51 24 51 30 54 30 54 30 55 30 55 19 51 19 51 33 57 33 57 33 58 33 58 29 56 29 56 28 56 28 56 32 59 32 59 31 59 31 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="168">-61.1072 -179.6918 61.5939 176.8362 58.2517 -60.4626 61.4595 -60.8117 179.9519 -175.6943 62.0345 -57.2019 -63.9359 177.2853 59.5029 174.4226 55.6438 -62.1386 -58.4617 -177.8963 63.2653 162.9436 43.509 -75.3295 58.8389 -62.8674 178.2895 -162.6395 75.6543 -43.1889 -26.7826 159.0424 -162.4919 23.333 -59.4818 178.1172 63.0336 53.922 -68.4791 176.4373 177.2787 54.8777 -60.2059 -59.2562 120.2183 -176.3831 3.0914 62.1509 -118.3746 58.4381 -120.3501 175.4029 -3.3854 -63.1129 118.0988 -88.9928 88.3904 149.4295 -33.1873 32.8615 -149.7554 59.1673 178.8717 -63.5296 177.4129 -62.8827 54.7159 -65.3458 54.3586 171.9573 -59.9247 62.7584 -179.6189 64.3731 -172.9438 -55.3211 -178.1686 -55.4856 62.1372 -15.3232 102.2626 -140.6614 106.1547 -136.2595 -19.1836 -137.105 -19.5192 97.5568 177.7515 -1.8319 -1.7171 178.6995 -176.2427 3.2013 2.5403 -178.0157 178.9945 -0.5383 1.5799 -177.953 -178.9904 0.5836 -1.5764 177.9976 -0.5157 179.9913 179.1043 -0.3887 179.873 0.0778 0.3287 -179.4665 -179.2251 0.9159 0.1666 -179.6925 -173.9173 4.7788 0.3779 179.074 173.9064 -5.0817 -0.3656 -179.3537 -0.0646 -179.9257 179.7302 -0.1309 0.0974 -179.9326 179.9561 -0.0738 -0.5702 179.5939 178.9687 -0.8673 0.5633 -179.5954 -179.016 0.8252 -0.1502 179.8799 179.71 -0.2599 -0.411 179.6155 -179.1168 0.9097 0.3865 -179.7066 179.3842 -0.7088 -0.4594 179.8145 179.3759 -0.3502 0.4629 -179.8111 -179.3778 0.3482 0.4193 -179.8002 -179.6072 0.1733 -0.4071 179.8125 179.6863 -0.0942</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="168">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">353</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 31375 NPrTT= 161232 LenC2= 24798 LenP2D= 74501.</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= 382 RedAO= T EigKep= 3.74D-04 NBF= 382</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</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 21 out of a maximum of 353</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="171">0.00097 0.00146 0.00265 0.00295 0.00381 0.00450 0.00492 0.00686 0.00788 0.00861 0.01024 0.01466 0.01575 0.01728 0.01793 0.01905 0.01948 0.02027 0.02038 0.02044 0.02061 0.02065 0.02072 0.02077 0.02088 0.02103 0.02112 0.02115 0.02117 0.02120 0.02122 0.02123 0.02127 0.02137 0.02146 0.02155 0.02158 0.02170 0.02481 0.02573 0.02597 0.02760 0.03512 0.03939 0.04029 0.04386 0.04497 0.04704 0.04862 0.05319 0.05537 0.05633 0.05818 0.06008 0.06043 0.06231 0.06446 0.07332 0.07726 0.08301 0.08755 0.08770 0.08935 0.09005 0.09054 0.09201 0.09929 0.12462 0.12677 0.12936 0.13354 0.13815 0.15153 0.15785 0.15854 0.15980 0.15997 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16008 0.16074 0.16091 0.16150 0.16647 0.18489 0.19208 0.21145 0.21934 0.21984 0.21999 0.22001 0.22018 0.22100 0.22458 0.22605 0.23458 0.24492 0.24566 0.24629 0.24931 0.25059 0.25486 0.25939 0.26619 0.27080 0.27898 0.28322 0.30461 0.30518 0.30911 0.31186 0.31476 0.31644 0.31737 0.31774 0.31817 0.31900 0.32087 0.32093 0.32228 0.32244 0.32369 0.32409 0.32472 0.32479 0.32592 0.32882 0.33336 0.34429 0.34661 0.34703 0.34711 0.34726 0.34787 0.34795 0.34818 0.34848 0.34896 0.34928 0.35041 0.35331 0.35705 0.38667 0.38916 0.39711 0.40144 0.40263 0.41502 0.41723 0.41931 0.42924 0.43494 0.44078 0.45103 0.45260 0.45292 0.45870 0.46042 0.46093 0.46433 0.46847 0.47109 0.48489 0.50807 0.80943 1.03659 1.04296</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.54002076D-08.</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">0.00187708 0.00000131 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000043 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="343">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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="343">2.37747 2.37946 2.80269 2.79704 2.81358 2.80276 2.78932 2.68027 2.97203 2.94567 2.94168 2.92960 2.90155 2.08653 2.11684 2.90849 2.11820 2.09059 2.07967 2.10600 2.10687 2.08577 2.78196 2.09031 2.09077 2.81482 2.81408 2.68225 2.68341 2.67843 2.66466 2.66521 2.78507 2.09347 2.11995 2.70268 2.70153 2.67058 2.06814 2.67045 2.06871 2.67001 2.06786 2.66882 2.06882 2.33048 2.69063 2.07003 2.07004 2.66118 2.06825 2.66683 2.06647 2.67024 2.07088 2.67074 2.07087 2.07063 2.67501 2.07210 2.66856 2.07225 2.06898 1.91355 1.97380 1.94900 1.97281 2.08991 2.08126 1.93462 1.93311 1.89522 1.79239 1.94903 1.95872 1.91605 1.90094 1.94097 1.90755 1.90954 1.88832 1.93086 1.94727 1.90402 1.89912 1.89558 1.88578 1.94639 1.91988 1.92189 1.89821 1.89213 1.88396 1.94078 1.94290 1.90352 1.90132 1.88375 1.88995 1.97243 1.87505 1.87353 1.92835 1.92923 1.88181 2.19220 2.19967 1.89107 2.19372 2.19686 1.89211 2.10910 2.09673 2.07475 1.91847 2.24968 2.11478 1.91903 2.24925 2.11460 1.96212 1.87788 1.95020 1.90660 1.90114 1.86278 2.11150 2.12293 2.04830 2.05756 2.10135 2.12427 2.05786 2.10229 2.12303 2.10182 2.09376 2.08757 2.10259 2.09063 2.08997 2.11111 2.09174 2.08032 2.11041 2.09137 2.08139 2.11277 2.09943 2.07048 2.11211 2.10255 2.06831 2.10254 2.08487 2.09578 2.10191 2.08521 2.09606 2.08267 2.10019 2.10032 2.11325 2.07635 2.09350 2.11311 2.07645 2.09354 2.06671 2.10732 2.10915 3.09831 3.13667 3.16514 3.13767 -1.05534 3.13986 1.06040 3.04036 0.95237 -1.12708 1.05199 -1.06487 3.13617 -3.02952 1.13680 -0.94534 -1.10718 3.07604 1.03675 3.00776 0.90780 -1.13149 -0.90888 -3.01650 1.19243 2.77913 0.67151 -1.40274 0.89407 -1.22949 2.96941 -2.79097 1.36865 -0.71564 -0.65501 2.51946 3.06664 -0.04207 -1.03562 3.11591 1.09607 0.94215 -1.18950 3.07384 3.10043 0.96878 -1.05106 -0.91766 2.20141 -2.98292 0.13615 1.19805 -1.96607 0.90679 -2.20274 2.97310 -0.13642 -1.21455 1.95911 -1.59111 1.47204 2.55365 -0.66638 0.55177 -2.66826 0.97998 3.10023 -1.13871 3.06392 -1.09901 0.94523 -1.15455 0.96570 3.00994 -0.96425 1.18336 -3.05139 1.18085 -2.95472 -0.90630 -3.05350 -0.90589 1.14254 -0.38371 1.69174 -2.55026 1.70173 -2.50602 -0.46483 -2.47831 -0.40287 1.63832 3.02894 -0.08865 -0.09001 3.07559 -3.01867 0.09654 0.09077 -3.07719 3.07814 -0.05409 0.01401 -3.11822 -3.07838 0.06330 -0.01368 3.12799 -0.00038 -3.11798 3.11938 0.00178 3.11995 -0.01701 0.00473 -3.13223 -3.11960 0.02427 -0.00698 3.13689 -3.10210 0.00503 0.00798 3.11511 3.09392 -0.07052 -0.01594 3.10280 -0.00595 3.14052 3.13094 -0.00577 0.00573 -3.13985 -3.13816 -0.00055 -0.00543 3.13964 3.12684 -0.01128 0.00476 -3.13889 -3.13692 0.00262 0.00073 -3.13690 3.13748 -0.00016 0.00253 3.13064 -3.10516 0.02295 0.01364 3.14153 -3.10555 0.02235 -0.00369 3.14135 3.13440 -0.00374 0.00403 -3.14102 -3.13550 0.00264 -0.00530 3.13723 -3.13328 0.00925 -0.00271 3.13794 -3.13048 0.01017</array>
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                     </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">0.000055 0.000009 0.009133 0.001877</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.102687e-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="63">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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 25 26 26 27 27 28 28 29 29 30 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">11 12 6 7 16 8 9 17 10 11 12 13 8 34 35 9 36 37 38 39 40 41 22 42 43 14 15 20 21 15 18 19 23 44 45 26 27 24 46 25 47 28 48 29 49 23 25 50 51 31 52 32 53 30 54 30 55 56 33 57 33 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.2581 1.2592 1.4831 1.4801 1.4889 1.4832 1.476 1.4183 1.5727 1.5588 1.5567 1.5503 1.5354 1.1041 1.1202 1.5391 1.1209 1.1063 1.1005 1.1144 1.1149 1.1037 1.4722 1.1061 1.1064 1.4895 1.4891 1.4194 1.42 1.4174 1.4101 1.4104 1.4738 1.1078 1.1218 1.4302 1.4296 1.4132 1.0944 1.4131 1.0947 1.4129 1.0943 1.4123 1.0948 1.2332 1.4238 1.0954 1.0954 1.4082 1.0945 1.4112 1.0935 1.413 1.0959 1.4133 1.0959 1.0957 1.4156 1.0965 1.4121 1.0966 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">6 6 7 8 8 9 10 10 10 11 11 12 3 3 3 8 8 34 3 3 3 9 9 36 4 4 4 6 6 38 4 4 4 7 7 40 5 5 5 22 22 42 1 1 5 2 2 5 5 5 20 11 11 15 12 12 14 3 3 3 23 23 44 4 4 26 14 14 24 15 15 25 13 13 28 13 13 29 18 18 25 19 19 24 17 17 31 17 17 32 20 20 30 21 21 30 28 28 29 26 26 33 27 27 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">7 16 16 9 17 17 11 12 13 12 13 13 8 34 35 34 35 35 9 36 37 36 37 37 6 38 39 38 39 39 7 40 41 40 41 41 22 42 43 42 43 43 5 14 14 5 15 15 20 21 21 15 18 18 14 19 19 23 44 45 44 45 45 26 27 27 24 46 46 25 47 47 28 48 48 29 49 49 25 50 50 24 51 51 31 52 52 32 53 53 30 54 54 30 55 55 29 56 56 33 57 57 33 58 58 32 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">109.6381 113.0906 111.6697 113.0335 119.7429 119.2473 110.8457 110.759 108.5881 102.6961 111.6713 112.2266 109.7814 108.9157 111.2096 109.2945 109.4088 108.1929 110.6301 111.5703 109.0921 108.8114 108.6088 108.0472 111.5201 110.0013 110.1159 108.7593 108.4112 107.9427 111.1985 111.3202 109.0634 108.9377 107.9312 108.2859 113.0119 107.4323 107.3453 110.4863 110.5365 107.8198 125.6037 126.0319 108.3505 125.6912 125.871 108.4098 120.8425 120.1337 118.8744 109.9204 128.8974 121.1681 109.9524 128.8726 121.1579 112.4211 107.5947 111.7383 109.2402 108.9272 106.7296 120.9802 121.6352 117.3592 117.8897 120.3983 121.7115 117.9067 120.4524 121.6407 120.4252 119.9637 119.6089 120.4696 119.7841 119.7463 120.958 119.8479 119.1935 120.9178 119.8269 119.2549 121.0527 120.2887 118.63 121.0151 120.467 118.5053 120.4665 119.454 120.0791 120.4308 119.4739 120.0951 119.3283 120.3322 120.3392 121.0805 118.9662 119.9488 121.0725 118.972 119.9508 118.414 120.7408 120.8453</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">10 16 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">22 23 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">23 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">14 18 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.5201</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7177</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.3493</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="167">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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">7 7 7 16 16 16 6 6 6 16 16 16 6 6 6 7 7 7 9 9 9 17 17 17 8 8 8 17 17 17 8 8 9 9 11 11 11 12 12 12 13 13 13 10 10 12 12 13 13 10 10 11 11 13 13 10 10 11 11 12 12 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 5 5 5 42 42 42 43 43 43 1 1 5 5 2 2 5 5 5 5 21 21 5 5 20 20 11 11 18 18 11 11 15 15 12 12 14 14 4 4 27 27 4 4 26 26 14 14 46 46 15 15 47 47 13 13 48 48 13 13 49 49 18 18 50 50 17 17 52 52 17 17 53 53 20 20 54 54 21 21 55 55 26 26 57 57 27 27 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 15 15 15 15 18 18 18 18 19 19 19 19 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 25 25 25 25 31 31 31 31 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="167">8 34 35 8 34 35 9 36 37 9 36 37 23 44 45 23 44 45 6 38 39 6 38 39 7 40 41 7 40 41 26 27 26 27 22 42 43 22 42 43 22 42 43 1 14 1 14 1 14 2 15 2 15 2 15 20 21 20 21 20 21 4 38 39 4 38 39 4 38 39 4 40 41 4 40 41 4 40 41 3 44 45 3 44 45 3 44 45 15 18 15 18 14 19 14 19 28 48 28 48 29 49 29 49 12 19 12 19 24 46 24 46 25 47 25 47 31 52 31 52 32 53 32 53 25 50 25 50 24 51 24 51 30 54 30 54 30 55 30 55 19 51 19 51 33 57 33 57 33 58 33 58 29 56 29 56 28 56 28 56 32 59 32 59 31 59 31</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="167">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.323398"
                                 y3="-0.974477"
                                 z3="2.236553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.865379"
                                 y3="0.766012"
                                 z3="-1.948852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.727848"
                                 y3="-2.228697"
                                 z3="0.042055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.126579"
                                 y3="-0.656806"
                                 z3="-0.35597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.112481"
                                 y3="-0.340629"
                                 z3="-0.133926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.831446"
                                 y3="-1.254627"
                                 z3="-1.092964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.083965"
                                 y3="-2.79941"
                                 z3="0.334873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.775426"
                                 y3="-0.105637"
                                 z3="-0.688966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.028064"
                                 y3="-1.654352"
                                 z3="0.754744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.004242"
                                 y3="-1.778402"
                                 z3="-0.694078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.755872"
                                 y3="-0.345831"
                                 z3="1.3838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.011759"
                                 y3="0.55654"
                                 z3="-0.773608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.50682"
                                 y3="0.190821"
                                 z3="-0.393468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.580359"
                                 y3="0.557756"
                                 z3="1.574882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.156275"
                                 y3="1.083139"
                                 z3="0.333085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.755885"
                                 y3="-3.335555"
                                 z3="-0.269065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.216904"
                                 y3="0.258086"
                                 z3="-0.32393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.926032"
                                 y3="0.887898"
                                 z3="2.750733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.078468"
                                 y3="1.950385"
                                 z3="0.255008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.798275"
                                 y3="0.864289"
                                 z3="-1.590134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.535916"
                                 y3="-0.031822"
                                 z3="0.534731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.684149"
                                 y3="-2.332471"
                                 z3="-0.541257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.576395"
                                 y3="-2.795709"
                                 z3="-0.421955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.17089"
                                 y3="1.768713"
                                 z3="2.674158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.586141"
                                 y3="2.291607"
                                 z3="1.449216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.182284"
                                 y3="1.439677"
                                 z3="-1.10268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.401015"
                                 y3="-0.052338"
                                 z3="0.385957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.090028"
                                 y3="1.335496"
                                 z3="-1.837145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.826277"
                                 y3="0.441119"
                                 z3="0.283464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.106935"
                                 y3="1.130159"
                                 z3="-0.900049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.299637"
                                 y3="2.268964"
                                 z3="-1.16834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.507256"
                                 y3="0.791196"
                                 z3="0.306629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.466786"
                                 y3="1.957017"
                                 z3="-0.46408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.818415"
                                 y3="-0.837588"
                                 z3="-1.292402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.186084"
                                 y3="-1.72305"
                                 z3="-2.036781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.521477"
                                 y3="-3.349523"
                                 z3="-0.527071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.990863"
                                 y3="-3.517704"
                                 z3="1.177602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.865923"
                                 y3="0.605046"
                                 z3="-1.542012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.341464"
                                 y3="0.453737"
                                 z3="0.171151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.657097"
                                 y3="-1.183832"
                                 z3="1.6932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.037591"
                                 y3="-2.074721"
                                 z3="0.966024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.295029"
                                 y3="-1.768659"
                                 z3="-1.773461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.757231"
                                 y3="-2.424023"
                                 z3="-0.178069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.767635"
                                 y3="-4.047529"
                                 z3="0.596642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.032939"
                                 y3="-3.92653"
                                 z3="-1.177426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.25004"
                                 y3="0.474223"
                                 z3="3.706654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.243107"
                                 y3="2.357833"
                                 z3="-0.703733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.02013"
                                 y3="1.019887"
                                 z3="-2.343138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.339701"
                                 y3="-0.582985"
                                 z3="1.459321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.700792"
                                 y3="2.040609"
                                 z3="3.588125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.436667"
                                 y3="2.973786"
                                 z3="1.410889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.290534"
                                 y3="1.695841"
                                 z3="-1.670994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.461898"
                                 y3="-0.958494"
                                 z3="0.98454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.303057"
                                 y3="1.862543"
                                 z3="-2.766307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.615463"
                                 y3="0.268149"
                                 z3="1.014095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.11185"
                                 y3="1.500517"
                                 z3="-1.092745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.261009"
                                 y3="3.172376"
                                 z3="-1.77692">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.414371"
                                 y3="0.53713"
                                 z3="0.85493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="8.331871"
                                 y3="2.61015"
                                 z3="-0.518034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                        </bondArray>
                        <formula concise="C29H26N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.32249999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H26N2O2/c32-27-25-15-7-8-16-26(25)28(33)29(27,23-11-3-1-4-12-23)17-9-10-18-30-19-21-31(22-20-30)24-13-5-2-6-14-24/h1-8,11-16H,17-22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,28,29,31,32,24,25,22,23,20,21,26,27,18,19,10,16,6,7,8,9,13,17,14,15,11,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)(27,28)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,23.3,24.3,25.3,26.3,27.3,28.3,32.1,33.1/rA:59O1O1NNCCCCCCC3C3C3C3C3CC3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s1s5;s2s5;s5;s11;s12s14;s3;s4;s14;s15;s13;s13;s10;s16s22;s18;s19s24;s17;s17;s20;s21;s28s29;s26;s27;s31s32;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s16;s16;s18;s19;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2950466 0.0624577 0.0593595</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-10.00180 -9.94626 -9.93622 -9.93601 -9.93551 -9.93504 -9.93406 -9.93367 -9.93341 -9.93291 -9.93093 -9.93085 -9.92794 -9.92670 -9.92031 -9.91985 -9.90182 -9.90164 -9.90157 -9.90130 -9.89955 -9.89819 -9.89789 -9.89528 -9.89515 -9.89095 -9.89080 -9.88582 -1.00499 -1.00171 -0.87026 -0.83548 -0.82547 -0.79543 -0.76718 -0.76559 -0.73013 -0.71292 -0.71047 -0.69900 -0.68816 -0.67753 -0.67115 -0.66686 -0.64750 -0.62443 -0.60032 -0.59438 -0.58973 -0.57588 -0.55368 -0.53938 -0.53544 -0.53448 -0.51618 -0.51546 -0.50075 -0.48464 -0.47511 -0.45808 -0.45470 -0.44148 -0.43848 -0.43479 -0.42806 -0.42682 -0.42311 -0.41708 -0.41392 -0.41183 -0.40260 -0.40194 -0.39748 -0.39519 -0.39357 -0.38835 -0.38366 -0.38337 -0.37821 -0.36764 -0.36543 -0.36127 -0.35998 -0.35850 -0.35469 -0.34601 -0.33628 -0.33503 -0.33328 -0.32453 -0.32382 -0.31851 -0.31173 -0.31019 -0.30850 -0.30274 -0.30148 -0.28212 -0.25998 -0.25883 -0.24703 -0.24067 -0.23740 -0.22988 -0.22529 -0.22068 -0.21597 -0.20746 -0.17907 -0.16415</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="267">-0.11496 -0.09869 -0.03876 -0.03528 -0.02802 -0.01723 -0.01507 -0.01429 0.00626 0.02726 0.06680 0.07729 0.08377 0.09034 0.09308 0.09463 0.09958 0.10103 0.10629 0.10678 0.10813 0.11189 0.11665 0.12056 0.12447 0.12537 0.12767 0.13384 0.13481 0.13539 0.14083 0.14180 0.14509 0.14735 0.14833 0.15430 0.16053 0.16495 0.17119 0.17320 0.17869 0.18207 0.18431 0.18526 0.19444 0.19518 0.19906 0.19932 0.20436 0.20800 0.20903 0.21629 0.21727 0.22185 0.22541 0.22760 0.23235 0.23785 0.24096 0.24502 0.25018 0.25531 0.25671 0.26900 0.27062 0.27274 0.27621 0.28288 0.28564 0.29172 0.29284 0.29922 0.30155 0.30548 0.30734 0.31319 0.31505 0.32084 0.32340 0.32667 0.32987 0.33220 0.33787 0.34242 0.34390 0.34746 0.34940 0.35037 0.35430 0.35636 0.35860 0.36530 0.36782 0.36924 0.37536 0.38221 0.38471 0.38706 0.38880 0.39148 0.39650 0.39896 0.40176 0.40583 0.40991 0.41412 0.41860 0.42133 0.42599 0.43106 0.43254 0.43634 0.43916 0.44267 0.44643 0.44939 0.46067 0.46343 0.46575 0.46774 0.48126 0.48500 0.49226 0.49759 0.50101 0.50434 0.50745 0.50904 0.51780 0.51988 0.54222 0.54902 0.55337 0.56142 0.56523 0.56805 0.58018 0.59665 0.59730 0.60544 0.60821 0.61098 0.61823 0.62401 0.62603 0.63669 0.64261 0.64610 0.65491 0.65612 0.65837 0.66504 0.67030 0.68381 0.70162 0.71494 0.72040 0.73154 0.73702 0.74392 0.76342 0.76674 0.77880 0.78734 0.79398 0.82218 0.82856 0.83064 0.84021 0.86143 0.86380 0.87469 0.87825 0.89700 0.91200 0.91379 0.91518 0.92105 0.92161 0.92850 0.94322 0.95253 0.95411 0.95884 0.97455 0.98092 0.98439 0.99154 0.99546 1.00718 1.01276 1.02211 1.03195 1.04298 1.05349 1.05650 1.06499 1.06882 1.08932 1.09532 1.10266 1.12211 1.13189 1.14815 1.15160 1.15379 1.16862 1.18294 1.18484 1.20068 1.21326 1.23425 1.24201 1.25309 1.26732 1.27183 1.28047 1.29540 1.30609 1.32632 1.34345 1.35776 1.39296 1.39993 1.42134 1.43177 1.48468 1.49826 1.52449 1.53605 1.57141 1.58932 1.75616 1.79037 22.28105 22.31274 22.38003 22.41718 22.49762 22.52873 22.56170 22.56712 22.56832 22.56901 22.57500 22.58852 22.59218 22.60567 22.62419 22.64388 22.65479 22.66358 22.68330 22.69238 22.69662 22.70347 22.70562 22.71197 22.75718 22.79009 22.80157 22.80680 22.90122 31.53057 31.57643 41.55730 41.57539</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="382">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382</array>
                     <array dataType="xsd:string"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9002 0.2962 1.3773</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6718</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.1361 -181.7533 -190.7601</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9843 10.3990 0.4387</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.9196 6.4632 -2.5436 -5.9843 10.3990 0.4387</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-164.8843 -11.3250 19.9780 34.9393 17.8160 23.8416 -10.7794 24.1139 -11.3078 -16.1355</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19087.1413 -2993.1436 -1809.4067 -243.3649 393.4844 -51.1575 -62.9976 32.7427 26.1451 -3775.0989 -3736.3806 -803.2806 -222.7052 -3.3325 -66.2781</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="-3.35698"
                                 y3="-1.148213"
                                 z3="2.265821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.76716"
                                 y3="0.802994"
                                 z3="-1.867476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.816316"
                                 y3="-2.260824"
                                 z3="-0.046108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.20942"
                                 y3="-0.671226"
                                 z3="-0.387006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.134112"
                                 y3="-0.334269"
                                 z3="-0.097204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.947094"
                                 y3="-1.339812"
                                 z3="-1.201214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.144908"
                                 y3="-2.811235"
                                 z3="0.304143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.884519"
                                 y3="-0.179531"
                                 z3="-0.837146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.11679"
                                 y3="-1.680544"
                                 z3="0.686027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.026422"
                                 y3="-1.767113"
                                 z3="-0.73661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.815166"
                                 y3="-0.382003"
                                 z3="1.427854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.02033"
                                 y3="0.601968"
                                 z3="-0.650524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.55566"
                                 y3="0.221989"
                                 z3="-0.367643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.740935"
                                 y3="0.609527"
                                 z3="1.713548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.278363"
                                 y3="1.182752"
                                 z3="0.502615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.815739"
                                 y3="-3.340324"
                                 z3="-0.270388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.332626"
                                 y3="0.193803"
                                 z3="-0.429617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.17838"
                                 y3="0.972626"
                                 z3="2.954517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.237781"
                                 y3="2.134748"
                                 z3="0.496644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.82526"
                                 y3="0.998477"
                                 z3="-1.524812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.630936"
                                 y3="-0.120075"
                                 z3="0.494432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.690503"
                                 y3="-2.366491"
                                 z3="-0.583998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.550141"
                                 y3="-2.813976"
                                 z3="-0.441864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.140801"
                                 y3="1.932102"
                                 z3="2.954567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.325163"
                                 y3="2.50706"
                                 z3="1.738193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.505844"
                                 y3="1.123089"
                                 z3="-1.502873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.353419"
                                 y3="0.147046"
                                 z3="0.570139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.139564"
                                 y3="1.436574"
                                 z3="-1.802282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.942886"
                                 y3="0.320037"
                                 z3="0.21227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.204203"
                                 y3="1.102304"
                                 z3="-0.935414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.643997"
                                 y3="1.94954"
                                 z3="-1.571583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.493701"
                                 y3="0.974055"
                                 z3="0.484321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.654645"
                                 y3="1.885144"
                                 z3="-0.582526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.950036"
                                 y3="-0.937968"
                                 z3="-1.453274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.347063"
                                 y3="-1.873082"
                                 z3="-2.101468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.585782"
                                 y3="-3.39545"
                                 z3="-0.544823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.037848"
                                 y3="-3.492036"
                                 z3="1.169549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.003234"
                                 y3="0.469319"
                                 z3="-1.718071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.404322"
                                 y3="0.421127"
                                 z3="-0.030537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.780219"
                                 y3="-1.222685"
                                 z3="1.645247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.112744"
                                 y3="-2.128323"
                                 z3="0.846706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.28843"
                                 y3="-1.672814"
                                 z3="-1.80713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.793946"
                                 y3="-2.401844"
                                 z3="-0.254824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.841091"
                                 y3="-4.009105"
                                 z3="0.612418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.077207"
                                 y3="-3.970755"
                                 z3="-1.160719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.539302"
                                 y3="0.515567"
                                 z3="3.881108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.113487"
                                 y3="2.566848"
                                 z3="-0.445851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.013679"
                                 y3="1.253729"
                                 z3="-2.212993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.441929"
                                 y3="-0.72921"
                                 z3="1.384238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.318468"
                                 y3="2.238404"
                                 z3="3.900709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.134003"
                                 y3="3.24509"
                                 z3="1.770272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.766055"
                                 y3="1.18143"
                                 z3="-2.307343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.25522"
                                 y3="-0.518649"
                                 z3="1.432121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.329405"
                                 y3="2.036836"
                                 z3="-2.699257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.760119"
                                 y3="0.048657"
                                 z3="0.890048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.222582"
                                 y3="1.443417"
                                 z3="-1.1526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.746993"
                                 y3="2.642419"
                                 z3="-2.41517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.256117"
                                 y3="0.910751"
                                 z3="1.269952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="8.539205"
                                 y3="2.52743"
                                 z3="-0.643613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                        </bondArray>
                        <formula concise="C29H26N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.32249999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H26N2O2/c32-27-25-15-7-8-16-26(25)28(33)29(27,23-11-3-1-4-12-23)17-9-10-18-30-19-21-31(22-20-30)24-13-5-2-6-14-24/h1-8,11-16H,17-22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,28,29,31,32,24,25,22,23,20,21,26,27,18,19,10,16,6,7,8,9,13,17,14,15,11,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)(27,28)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,23.3,24.3,25.3,26.3,27.3,28.3,32.1,33.1/rA:59O1O1NNCCCCCCC3C3C3C3C3CC3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s1s5;s2s5;s5;s11;s12s14;s3;s4;s14;s15;s13;s13;s10;s16s22;s18;s19s24;s17;s17;s20;s21;s28s29;s26;s27;s31s32;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s16;s16;s18;s19;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2750034 0.0597433 0.0572337</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= 350 350 350 350 350 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 31375 NPrTT= 161232 LenC2= 24499 LenP2D= 73125.</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= 382 RedAO= T EigKep= 3.85D-04 NBF= 382</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</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= 347 347 347 347 347 MxSgAt= 59 MxSgA2= 59.</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">-1378.21356186935</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.37501466753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161452798178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.51619348732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141178819795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.57584511827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.940348369048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.61042820034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.034583082062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69134536650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080917166159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69278902412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001443657629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69288724642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098222294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69292544912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038202706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69289748862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027960507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69291784211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020353493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69290858377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009258340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69291919188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010608112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69291955565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000363771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69291955881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69291955929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69291955934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.69291955940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-1378.69291956</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.372923537879e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.530311844313e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.617249626227e+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">IVT=      461024 IEndB=      461024 NGot=   939524096 MDV=   939226019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939226019 LenY=   939079654</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">Fock matrices will be formed incrementally for  20 cycles.</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">3.54149688e-01 1.16535195e-01 5.41852146e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036797771 -0.044672365 0.060545849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012705705 0.014100871 -0.081446026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007678292 -0.010487667 -0.010627851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008246068 0.005650495 0.014062077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005566437 0.001432327 0.002918980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007419232 0.008165904 0.008508127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004637201 0.006094238 0.010153958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003714271 -0.003992281 -0.009743144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006162012 -0.006059253 -0.008291313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021179264 -0.008203889 -0.010198719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039940582 0.043190937 -0.057665030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008390095 -0.013738776 0.080079681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002127178 0.001940754 0.001645346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008561205 -0.004397877 -0.011704048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013093883 -0.008562534 -0.000493864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012435244 -0.002806895 0.012468015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009598992 -0.012392681 -0.004779720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004199423 0.000815113 0.014721061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010052291 0.009299759 -0.004839250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006024743 0.002923124 -0.010403261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001397757 -0.006153283 0.010805853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028047516 0.006974118 -0.004204259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029396714 -0.016233217 0.002455687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001917746 -0.004076001 0.016741684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007993164 0.008838166 -0.012047204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004860659 0.000201818 -0.001409214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001473354 -0.004075199 0.002642491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002546193 0.004080217 -0.007939066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007198693 -0.001637266 0.005554694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010055372 0.003977885 -0.001743280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000200557 0.009079578 -0.004853491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008448329 -0.001610329 0.005570900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008832058 0.006307968 -0.000757244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004791618 -0.002580480 0.001828806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003085155 -0.003197553 -0.000882325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000289464 0.000455617 -0.003970564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000789998 0.002192241 -0.001572345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002721543 -0.007764071 0.005022662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001476504 -0.002156451 -0.000091835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001042140 0.000605393 -0.001201728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008868487 0.000412194 -0.002764201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001149931 0.002230380 0.005862409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003277103 0.005228188 -0.001511219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001388937 0.004515536 -0.005693301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002390205 0.001019120 -0.000683814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001182264 -0.001221179 0.002153819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000647709 0.001055398 -0.003136321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052267 0.000048900 0.000921484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000494904 0.000757551 -0.000579161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001927321 0.001215412 0.002246095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002488661 0.001925472 0.000444528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000303046 0.002692845 -0.001890700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002385606 -0.000926116 0.002168558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000856587 0.002103969 -0.003873166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003236697 -0.000802390 0.002980995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004927314 0.001829018 -0.000942912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000438913 0.003577124 -0.002525404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003470944 -0.001214605 0.002350514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005395775 0.004024729 -0.000389293</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081446026</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014068443</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">-1378.71550211836</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71553166094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029542581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71553105756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000603384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71553182345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000765891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71553183832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71553185246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71553185315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71553185314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71553185322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</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">-1378.71553185</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.371629261084e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.416742869562e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.561258552253e+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">IVT=      461024 IEndB=      461024 NGot=   939524096 MDV=   939226019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939226019 LenY=   939079654</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">Fock matrices will be formed incrementally for  20 cycles.</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="382">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382</array>
                     <array dataType="xsd:string" dictRef="x:label" size="382">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="382">-18.775821 -18.775020 -14.011168 -13.998034 -10.006209 -10.005410 -9.948166 -9.947476 -9.942142 -9.942024 -9.941870 -9.941718 -9.940125 -9.939619 -9.938800 -9.933503 -9.929611 -9.929415 -9.927271 -9.926813 -9.919153 -9.909583 -9.909255 -9.909087 -9.907571 -9.906553 -9.905882 -9.905860 -9.897327 -9.897198 -9.893211 -9.892512 -9.888848 -0.971986 -0.967695 -0.872992 -0.838928 -0.823238 -0.790171 -0.764127 -0.758009 -0.727426 -0.711742 -0.706611 -0.700652 -0.685505 -0.677033 -0.665476 -0.664076 -0.647055 -0.623419 -0.604241 -0.592953 -0.591670 -0.575130 -0.553402 -0.540547 -0.535407 -0.531579 -0.517793 -0.514579 -0.496698 -0.481330 -0.473340 -0.455222 -0.453929 -0.440871 -0.437723 -0.435437 -0.428461 -0.425301 -0.420524 -0.415159 -0.414631 -0.408810 -0.404768 -0.401929 -0.399744 -0.389995 -0.389162 -0.387274 -0.381608 -0.379296 -0.373424 -0.364839 -0.362590 -0.360303 -0.358071 -0.355689 -0.349612 -0.344415 -0.339488 -0.334007 -0.325489 -0.323662 -0.317252 -0.316397 -0.312593 -0.310043 -0.309666 -0.303967 -0.303529 -0.285583 -0.259485 -0.258874 -0.242367 -0.239357 -0.235681 -0.230019 -0.224604 -0.218079 -0.216109 -0.209884 -0.174643 -0.160253 -0.125075 -0.105819 -0.045700 -0.041559 -0.028500 -0.026438 -0.024099 -0.016304 0.002131 0.021688 0.071867 0.076770 0.083769 0.088292 0.089163 0.094331 0.094732 0.098085 0.100816 0.103746 0.105320 0.107907 0.114618 0.118986 0.120236 0.125250 0.129275 0.131932 0.132570 0.136169 0.140911 0.142061 0.145016 0.146460 0.148780 0.149489 0.156021 0.159046 0.168474 0.172907 0.174860 0.176838 0.177302 0.182237 0.185310 0.191490 0.192982 0.194317 0.201329 0.202053 0.208194 0.213128 0.214060 0.218058 0.220753 0.224271 0.224872 0.233422 0.234456 0.241728 0.246079 0.248622 0.252583 0.262898 0.265941 0.267289 0.277114 0.279104 0.281466 0.287651 0.289259 0.296000 0.298410 0.300851 0.303512 0.308599 0.309252 0.312897 0.313668 0.319761 0.323123 0.331480 0.332509 0.335327 0.339523 0.342806 0.343947 0.346882 0.349255 0.353104 0.354142 0.355959 0.359760 0.364469 0.370334 0.372927 0.377622 0.381849 0.384209 0.385923 0.391395 0.394230 0.395242 0.398415 0.401927 0.404580 0.407693 0.411946 0.417363 0.419398 0.422994 0.425515 0.429210 0.437886 0.439976 0.442874 0.449876 0.453337 0.458131 0.463995 0.471641 0.482743 0.485182 0.488090 0.490628 0.491891 0.497284 0.505587 0.508058 0.510709 0.511219 0.533002 0.536710 0.541787 0.546134 0.556792 0.562613 0.577170 0.584214 0.591358 0.596610 0.601403 0.603079 0.607701 0.617522 0.621032 0.627379 0.633439 0.638698 0.647462 0.651968 0.656670 0.663218 0.672751 0.684223 0.692968 0.704566 0.715325 0.720659 0.723960 0.744950 0.757511 0.772242 0.775513 0.784661 0.813686 0.818403 0.826295 0.831178 0.849457 0.852727 0.860438 0.871643 0.888766 0.898073 0.902573 0.912029 0.915767 0.920528 0.921715 0.937360 0.939289 0.950833 0.956292 0.963659 0.968225 0.975454 0.976832 0.981273 0.993101 1.005374 1.008394 1.020819 1.028608 1.048977 1.051790 1.057423 1.060386 1.069833 1.086681 1.095313 1.113773 1.127448 1.138876 1.142653 1.147135 1.151346 1.165396 1.180926 1.195579 1.201873 1.217867 1.234660 1.238847 1.248253 1.257825 1.281602 1.294773 1.298102 1.307147 1.314193 1.333074 1.364679 1.396422 1.397184 1.405661 1.464384 1.494773 1.515260 1.523759 1.569194 1.578742 1.741298 1.784224 22.271082 22.311011 22.370687 22.415488 22.488531 22.528121 22.552282 22.555867 22.559174 22.561955 22.565679 22.577744 22.585092 22.601004 22.620266 22.635865 22.648062 22.648900 22.673668 22.679642 22.684474 22.688526 22.692331 22.698130 22.737331 22.769214 22.781731 22.783483 22.873564 31.533507 31.574633 41.551886 41.574091</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="382">29.116269 29.116347 22.047307 22.048940 15.953691 15.953774 15.958137 15.955241 15.955966 15.950838 15.955430 15.951038 15.954460 15.954504 15.957253 15.956657 15.955106 15.957415 15.957162 15.957239 15.956936 15.955602 15.955359 15.956151 15.945173 15.954131 15.954097 15.958642 15.956113 15.955880 15.954941 15.954926 15.956199 2.600741 2.678394 1.696265 1.818047 1.560813 1.483299 1.511351 1.518523 1.569694 1.662197 1.595989 1.470981 1.589794 1.607989 1.631066 1.651599 1.633625 1.637887 1.780087 1.617103 1.448307 1.584944 1.431193 1.488267 1.508734 1.486324 1.734560 1.279085 1.345389 1.106529 1.055351 1.360350 1.305849 1.462450 1.382369 1.339478 1.188921 1.231071 1.194602 1.281883 1.264216 1.215399 1.317964 1.273435 1.428928 1.925712 1.669715 1.310902 1.286026 1.296530 1.292381 1.310077 1.121681 1.423633 1.600253 1.381146 1.589303 1.563216 1.325367 1.483343 1.526593 1.059987 1.251819 1.073019 1.384293 1.319088 1.527387 1.379436 1.446632 1.425386 1.443848 1.262261 1.267766 1.450659 1.722419 1.139811 1.271047 1.574326 1.131196 2.307531 1.662136 1.550746 1.877853 1.657821 1.463032 1.378075 1.356190 1.817192 1.707325 1.508856 1.567027 1.428317 1.273400 1.213128 1.375967 1.297898 1.535075 1.593618 1.446223 1.370443 1.402793 1.327686 1.289019 1.486793 1.303949 1.271486 1.415175 1.406459 1.216262 1.362250 1.368192 1.347687 1.227727 1.285675 1.319683 1.259725 1.279579 1.331313 1.411743 1.408888 1.400545 1.372853 1.401115 1.528050 1.386161 1.587576 1.484792 1.580918 1.570842 1.328385 1.362256 1.331955 1.612637 1.629568 1.357313 1.312409 1.282279 1.379358 1.626686 1.393295 1.367785 1.575261 1.455593 1.330373 1.418340 1.601046 1.392341 1.523744 1.446790 1.488281 1.629902 1.512664 1.784016 1.686346 1.722894 1.645488 1.603649 1.609627 1.776170 1.816911 1.688153 1.994346 1.572323 1.620806 1.745258 1.557817 1.816066 1.715857 1.620456 1.840400 1.571562 1.515075 1.745069 1.982184 1.693876 1.688993 1.581015 1.836870 1.968070 1.593146 1.871849 1.789767 1.790985 1.911935 1.878266 1.722577 1.917865 2.038998 2.097422 1.798815 1.864870 1.903387 1.932414 1.839344 1.875801 2.067052 1.825715 2.282620 1.992001 2.033092 1.917955 1.987016 2.180160 1.983478 1.950012 1.983578 1.979269 2.029792 2.003622 1.852342 1.867088 2.040075 2.066042 2.014342 2.284352 2.390398 2.104266 1.954949 1.998667 2.036396 2.093334 1.929434 2.747269 2.487049 2.233557 2.225286 2.869266 2.413517 1.988757 3.141393 2.416191 1.990855 1.971392 2.095420 1.992235 2.330761 2.398853 1.999639 2.605445 2.734692 2.115826 2.652938 2.370504 2.384816 2.276866 2.334739 2.297905 2.602438 2.537708 2.497823 2.288909 2.724784 2.666031 2.590848 2.549384 2.836144 2.991313 2.790482 2.940533 2.811705 2.894919 2.915926 2.841827 3.082870 3.028854 3.011739 2.988396 3.001002 2.913885 2.899896 2.844192 2.846037 2.968474 2.954934 2.885181 2.899352 2.917811 2.687091 2.872816 2.940880 2.898540 2.806525 2.794309 2.724830 2.755643 2.852973 2.611106 2.768956 2.667860 2.667018 2.720422 2.641470 2.701075 2.874081 2.833224 2.806432 3.165518 3.228911 2.880384 2.893996 2.719179 2.780488 2.861825 3.149093 2.869978 2.938167 2.795551 3.279321 2.904704 2.914962 2.988588 3.128254 3.745984 4.191962 5.174414 5.261721 57.409983 57.409744 57.405654 57.383990 57.410587 57.404770 57.402447 57.408869 57.406307 57.410439 57.406394 57.414436 57.404671 57.399182 57.388956 57.392417 57.390759 57.391911 57.391054 57.389449 57.389132 57.396764 57.396700 57.394365 57.407062 57.386715 57.382401 57.380965 57.447135 80.073130 80.069905 105.840806 105.839684</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.371629261084D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT27812.700S</scalar>
               </property>
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                  <scalar dataType="xsd:date">2017-11-22T02:11:45.000+01:00</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O N N C C C C C C C C C 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 H H H H H H H H H H H H</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="382">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="382">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="382">1.13254 0.85911 0.97762 0.86777 1.10306 1.05593 1.20612 0.34350 0.30785 0.31845 1.13254 0.85910 0.97686 0.86951 1.17767 1.10526 1.08260 0.38137 0.37040 0.21976 1.15944 0.83082 0.83535 0.75716 0.91937 0.98439 1.09643 0.08277 0.15609 0.24266 1.15917 0.83108 0.81206 0.74625 0.93899 1.02865 1.10403 0.08255 0.20697 0.26450 1.17430 0.81369 0.71161 0.68305 0.87636 0.85873 0.86593 0.03047 0.05597 0.01312 1.17431 0.81413 0.72957 0.64108 0.94273 0.85963 0.83809 0.15872 0.08623 0.12021 1.17432 0.81415 0.72975 0.64145 0.81191 0.88974 0.93415 0.05804 0.12699 0.19844 1.17430 0.81412 0.73085 0.65059 0.79935 0.90131 0.94002 0.05565 0.13468 0.18832 1.17429 0.81418 0.73026 0.64636 0.94001 0.84623 0.85737 0.13879 0.10064 0.15185 1.17426 0.81410 0.72741 0.66995 0.88451 0.85403 0.94476 0.12787 0.09563 0.23225 1.17462 0.81355 0.78523 0.41202 0.78861 0.77913 0.89206 0.13892 0.10354 0.17347 1.17462 0.81354 0.78425 0.42033 0.81896 0.76751 0.87348 0.18929 0.19480 0.05130 1.17441 0.81385 0.75033 0.42732 0.86327 0.82564 0.88528 -0.15981 0.08390 -0.07732 1.17435 0.81369 0.75553 0.47526 0.84296 0.83542 0.93234 0.04531 0.03662 -0.18476 1.17435 0.81369 0.75501 0.47539 0.85498 0.84295 0.91368 0.04784 0.06909 -0.21828 1.17429 0.81420 0.73443 0.63998 0.83065 0.86745 0.95886 0.05052 0.11875 0.21924 1.17442 0.81409 0.76742 0.30745 0.84166 0.82421 0.89770 -0.04695 0.03901 -0.08356 1.17439 0.81398 0.75563 0.56587 0.83475 0.82554 0.94718 0.13788 0.16673 0.15782 1.17439 0.81397 0.75539 0.56243 0.83445 0.82498 0.94872 0.13962 0.16404 0.16437 1.17437 0.81399 0.75088 0.57000 0.93694 0.80092 0.87941 0.09885 0.19096 0.17861 1.17437 0.81399 0.75089 0.56796 0.90703 0.81523 0.89577 0.00602 0.23787 0.21971 1.17448 0.81374 0.74613 0.34179 0.91864 0.81355 0.82036 0.03375 0.15679 0.16296 1.17449 0.81375 0.74689 0.33339 0.92307 0.82080 0.80246 0.04310 0.19244 0.20831 1.17445 0.81412 0.75994 0.53564 0.83630 0.81808 0.93669 0.11840 0.12032 0.09604 1.17445 0.81412 0.75978 0.53636 0.85070 0.83203 0.90873 0.19335 0.19416 -0.05084 1.17433 0.81413 0.74713 0.52915 0.89858 0.85811 0.87317 0.17056 0.15636 0.16036 1.17432 0.81413 0.74608 0.53616 0.88640 0.86681 0.87987 0.06387 0.21842 0.18996 1.17441 0.81411 0.75443 0.53401 0.90934 0.80837 0.88658 -0.02316 0.22234 0.15690 1.17441 0.81411 0.75428 0.53618 0.92474 0.80235 0.87740 0.09541 0.16844 0.09618 1.17442 0.81415 0.75558 0.53971 0.93143 0.80261 0.86787 0.12373 0.17621 0.05209 1.17443 0.81413 0.75544 0.52380 0.87596 0.84099 0.88318 0.02992 0.18498 0.14541 1.17442 0.81411 0.75434 0.53361 0.88587 0.83284 0.88201 0.13107 0.11075 0.11787 1.17438 0.81421 0.75045 0.52612 0.89295 0.85193 0.87084 0.15332 0.17945 0.05577 0.51278 0.24436 0.50946 0.30146 0.50920 0.30359 0.51511 0.27408 0.51735 0.27687 0.51103 0.26608 0.51063 0.27811 0.51517 0.27008 0.50522 0.22447 0.50471 0.22490 0.50955 0.25150 0.50600 0.27753 0.51084 0.21096 0.51075 0.21220 0.51273 0.20703 0.51174 0.20587 0.51417 0.24452 0.51391 0.24122 0.51811 0.26337 0.51926 0.24857 0.51585 0.25651 0.51585 0.25618 0.51577 0.25427 0.51686 0.26443 0.51702 0.26532 0.51620 0.25864</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O N N C C C C C C C C C 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 H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.171958 -0.175066 -0.064489 -0.174238 -0.083232 -0.364694 -0.378937 -0.389180 -0.399972 -0.524745 -0.061156 -0.088063 0.413131 0.273267 0.271296 -0.408354 0.464540 -0.379748 -0.382367 -0.394938 -0.388837 0.017808 -0.058714 -0.209979 -0.212837 -0.381889 -0.376029 -0.237339 -0.243514 -0.237814 -0.228236 -0.236899 -0.269423 0.242864 0.189077 0.187204 0.210809 0.205781 0.222891 0.211256 0.214754 0.270314 0.270388 0.238947 0.216469 0.278203 0.277051 0.280236 0.282399 0.241307 0.244866 0.218519 0.232173 0.227645 0.227964 0.229957 0.218711 0.217663 0.225159</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">1.01625490e-01 3.64304420e-01 6.34288977e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2583 0.9260 1.6122</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8771</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.5870 -183.5824 -187.1877</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.2097 10.6734 1.7375</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.8013 4.2033 0.5980 -6.2097 10.6734 1.7375</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-224.9038 -7.7324 18.6902 29.8831 33.4526 14.9739 9.8777 35.0595 -8.7346 -13.9631</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20011.3724 -3102.5544 -2019.5226 2.8136 614.4768 -37.6354 -99.8607 166.7660 -24.0425 -3970.8986 -3803.4462 -847.9007 -267.6952 76.2533 -26.4304</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1378.7155319</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.863E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.78E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.5696422,3.1250406,0.4446016,-4.6167645,7.9354201,1.2917557</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C29H26N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1016255 0.3643044 0.634289</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.35698014"
                        y3="-1.14821295"
                        z3="2.26582099">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015378 -0.000029188 0.000016910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005358 0.000011524 -0.000031727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010350 0.000014095 0.000008216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000033991 -0.000055774 -0.000047495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011070 0.000015257 0.000007146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012802 0.000017392 -0.000007214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013344 -0.000017615 -0.000005127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000067866 0.000029196 -0.000006275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011522 -0.000028168 0.000025163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001697 -0.000006944 -0.000016513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003136 0.000033399 -0.000032951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000013997 -0.000005713 0.000042299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002703 -0.000016130 0.000009263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013240 -0.000024751 0.000013648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000243 0.000007172 -0.000028672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012084 -0.000010009 -0.000024549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000104407 0.000053341 0.000061932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009381 0.000000817 0.000003746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007922 0.000002848 0.000018201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006790 0.000013092 -0.000016460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006860 0.000001258 -0.000000202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005709 0.000002040 -0.000007138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014421 -0.000005583 -0.000005237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009835 -0.000016125 0.000011624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001587 -0.000002873 -0.000006717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006457 0.000002435 -0.000028252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000046093 -0.000013162 -0.000001672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011446 0.000008789 -0.000007715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004535 -0.000001373 -0.000001654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001728 0.000001683 0.000003232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006451 0.000013051 -0.000000594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000027018 0.000016150 0.000013397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000018062 -0.000019454 0.000018759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002109 0.000004739 0.000000775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000784 0.000005286 0.000001458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004761 0.000010038 -0.000002889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000008087 -0.000002618 -0.000005811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000021266 0.000006856 -0.000008212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000011003 -0.000000135 0.000002657</array>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
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                  <bond atomRefs2="a14 a18" order="S"/>
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                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.32249999999965</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H26N2O2/c32-27-25-15-7-8-16-26(25)28(33)29(27,23-11-3-1-4-12-23)17-9-10-18-30-19-21-31(22-20-30)24-13-5-2-6-14-24/h1-8,11-16H,17-22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,28,29,31,32,24,25,22,23,20,21,26,27,18,19,10,16,6,7,8,9,13,17,14,15,11,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)(27,28)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,23.3,24.3,25.3,26.3,27.3,28.3,32.1,33.1/rA:59O1O1NNCCCCCCC3C3C3C3C3CC3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s1s5;s2s5;s5;s11;s12s14;s3;s4;s14;s15;s13;s13;s10;s16s22;s18;s19s24;s17;s17;s20;s21;s28s29;s26;s27;s31s32;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s16;s16;s18;s19;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216806</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C29H26N2O2)]</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">
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                        z3="-1.86748"/>
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                        y3="-0.33427"
                        z3="-0.0972"/>
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                        x3="1.94709"
                        y3="-1.33981"
                        z3="-1.20121"/>
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                        x3="3.14491"
                        y3="-2.81124"
                        z3="0.30414"/>
                  <atom elementType="C"
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                        x3="2.88452"
                        y3="-0.17953"
                        z3="-0.83715"/>
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                        x3="4.11679"
                        y3="-1.68054"
                        z3="0.68603"/>
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                        id="a10"
                        x3="-3.02642"
                        y3="-1.76711"
                        z3="-0.73661"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.81517"
                        y3="-0.3820"
                        z3="1.42785"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.02033"
                        y3="0.60197"
                        z3="-0.65052"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.55566"
                        y3="0.22199"
                        z3="-0.36764"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.74094"
                        y3="0.60953"
                        z3="1.71355"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.27836"
                        y3="1.18275"
                        z3="0.50262"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.81574"
                        y3="-3.34032"
                        z3="-0.27039"/>
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                        id="a17"
                        x3="5.33263"
                        y3="0.1938"
                        z3="-0.42962"/>
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                        id="a18"
                        x3="-1.17838"
                        y3="0.97263"
                        z3="2.95452"/>
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                        id="a19"
                        x3="-0.23778"
                        y3="2.13475"
                        z3="0.49664"/>
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                        id="a20"
                        x3="-4.82526"
                        y3="0.99848"
                        z3="-1.52481"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.63094"
                        y3="-0.12008"
                        z3="0.49443"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.6905"
                        y3="-2.36649"
                        z3="-0.5840"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.55014"
                        y3="-2.81398"
                        z3="-0.44186"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.1408"
                        y3="1.9321"
                        z3="2.95457"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.32516"
                        y3="2.50706"
                        z3="1.73819"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.50584"
                        y3="1.12309"
                        z3="-1.50287"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.35342"
                        y3="0.14705"
                        z3="0.57014"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.13956"
                        y3="1.43657"
                        z3="-1.80228"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.94289"
                        y3="0.32004"
                        z3="0.21227"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.2042"
                        y3="1.1023"
                        z3="-0.93541"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.6440"
                        y3="1.94954"
                        z3="-1.57158"/>
                  <atom elementType="C"
                        id="a32"
                        x3="7.4937"
                        y3="0.97406"
                        z3="0.48432"/>
                  <atom elementType="C"
                        id="a33"
                        x3="7.65465"
                        y3="1.88514"
                        z3="-0.58253"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.95004"
                        y3="-0.93797"
                        z3="-1.45327"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.34706"
                        y3="-1.87308"
                        z3="-2.10147"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.58578"
                        y3="-3.39545"
                        z3="-0.54482"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.03785"
                        y3="-3.49204"
                        z3="1.16955"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.00323"
                        y3="0.46932"
                        z3="-1.71807"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.40432"
                        y3="0.42113"
                        z3="-0.03054"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.78022"
                        y3="-1.22269"
                        z3="1.64525"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.11274"
                        y3="-2.12832"
                        z3="0.84671"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.28843"
                        y3="-1.67281"
                        z3="-1.80713"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.79395"
                        y3="-2.40184"
                        z3="-0.25482"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.84109"
                        y3="-4.0091"
                        z3="0.61242"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.07721"
                        y3="-3.97076"
                        z3="-1.16072"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.5393"
                        y3="0.51557"
                        z3="3.88111"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.11349"
                        y3="2.56685"
                        z3="-0.44585"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.01368"
                        y3="1.25373"
                        z3="-2.21299"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.44193"
                        y3="-0.72921"
                        z3="1.38424"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.31847"
                        y3="2.2384"
                        z3="3.90071"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.1340"
                        y3="3.24509"
                        z3="1.77027"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.76606"
                        y3="1.18143"
                        z3="-2.30734"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.25522"
                        y3="-0.51865"
                        z3="1.43212"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.32941"
                        y3="2.03684"
                        z3="-2.69926"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.76012"
                        y3="0.04866"
                        z3="0.89005"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.22258"
                        y3="1.44342"
                        z3="-1.1526"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.74699"
                        y3="2.64242"
                        z3="-2.41517"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.25612"
                        y3="0.91075"
                        z3="1.26995"/>
                  <atom elementType="H"
                        id="a59"
                        x3="8.53921"
                        y3="2.52743"
                        z3="-0.64361"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
               </bondArray>
               <formula concise="C29H26N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.32249999999965</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/C29H26N2O2/c32-27-25-15-7-8-16-26(25)28(33)29(27,23-11-3-1-4-12-23)17-9-10-18-30-19-21-31(22-20-30)24-13-5-2-6-14-24/h1-8,11-16H,17-22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,28,29,31,32,24,25,22,23,20,21,26,27,18,19,10,16,6,7,8,9,13,17,14,15,11,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)(27,28)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,23.3,24.3,25.3,26.3,27.3,28.3,32.1,33.1/rA:59O1O1NNCCCCCCC3C3C3C3C3CC3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s1s5;s2s5;s5;s11;s12s14;s3;s4;s14;s15;s13;s13;s10;s16s22;s18;s19s24;s17;s17;s20;s21;s28s29;s26;s27;s31s32;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s16;s16;s18;s19;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/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-25550.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=000216806-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">000216806</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 14 14 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 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 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="59">0 0 2 2 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 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">0.000319 0.000064 0.074836 0.022548</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.197040e-05</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">3105.1395071239</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">382</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">896</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">382</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C29H26N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.463619"
                                 y3="0.88294"
                                 z3="2.301951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.818724"
                                 y3="-0.641726"
                                 z3="-1.986241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.742905"
                                 y3="2.211086"
                                 z3="0.186758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.138485"
                                 y3="0.657971"
                                 z3="-0.281228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.208808"
                                 y3="0.313141"
                                 z3="-0.12837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.888621"
                                 y3="1.412078"
                                 z3="-1.054205">
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                                 y3="2.719391"
                                 z3="0.609486">
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                                 id="a29"
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                                 y3="-0.358957"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.26864"
                                 y3="-1.019636"
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                           </atom>
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                                 id="a31"
                                 x3="-6.585991"
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                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.582804"
                                 y3="-1.874535"
                                 z3="-0.688547">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.894664"
                                 y3="1.040676"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.301817"
                                 y3="2.033125"
                                 z3="-1.889895">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.520629"
                                 y3="3.385788"
                                 z3="-0.169438">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.948921"
                                 y3="3.30886"
                                 z3="1.538152">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.949544"
                                 y3="-0.337901"
                                 z3="-1.737976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.327175"
                                 y3="-0.460103"
                                 z3="-0.062711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.681644"
                                 y3="1.000876"
                                 z3="1.790507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.026363"
                                 y3="1.979479"
                                 z3="1.106742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.337492"
                                 y3="1.819189"
                                 z3="-1.695093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.863706"
                                 y3="2.387799"
                                 z3="-0.083738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.760831"
                                 y3="3.885893"
                                 z3="1.006368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.021649"
                                 y3="4.02758"
                                 z3="-0.75804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.670836"
                                 y3="-0.941522"
                                 z3="3.764325">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.039599"
                                 y3="-2.546201"
                                 z3="-0.725827">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.060776"
                                 y3="-1.048871"
                                 z3="-2.406749">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.536586"
                                 y3="0.561488"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.184254"
                                 y3="-2.662427"
                                 z3="3.633995">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.028176"
                                 y3="-3.449244"
                                 z3="1.423567">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.719505"
                                 y3="-0.991103"
                                 z3="-2.372361">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.15847"
                                 y3="0.315494"
                                 z3="1.540906">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.37049"
                                 y3="-1.772148"
                                 z3="-3.002052">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.848647"
                                 y3="-0.155763"
                                 z3="0.750981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.284325"
                                 y3="-1.334115"
                                 z3="-1.429228">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.69987"
                                 y3="-2.438885"
                                 z3="-2.60109">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.159592"
                                 y3="-1.095386"
                                 z3="1.261614">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-8.467302"
                                 y3="-2.509659"
                                 z3="-0.802525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                        </bondArray>
                        <formula concise="C29H26N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.32249999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H26N2O2/c32-27-25-15-7-8-16-26(25)28(33)29(27,23-11-3-1-4-12-23)17-9-10-18-30-19-21-31(22-20-30)24-13-5-2-6-14-24/h1-8,11-16H,17-22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,28,29,31,32,24,25,22,23,20,21,26,27,18,19,10,16,6,7,8,9,13,17,14,15,11,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)(27,28)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,23.3,24.3,25.3,26.3,27.3,28.3,32.1,33.1/rA:59O1O1NNCCCCCCC3C3C3C3C3CC3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s1s5;s2s5;s5;s11;s12s14;s3;s4;s14;s15;s13;s13;s10;s16s22;s18;s19s24;s17;s17;s20;s21;s28s29;s26;s27;s31s32;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s16;s16;s18;s19;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2750034 0.0597433 0.0572337</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= 31375 NPrTT= 161232 LenC2= 24499 LenP2D= 73125.</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= 382 RedAO= T EigKep= 3.85D-04 NBF= 382</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</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= 347 347 348 349 350 MxSgAt= 59 MxSgA2= 59.</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">-1378.25183944649</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.39721321412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145373767624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.49090490765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093691693528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.73778538252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.753119525125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.65974969095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.921964308429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71319806022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053448369275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71552372805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002325667825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71564590570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122177655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71568713986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041234156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71538189422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000305245636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71539824877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016354549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71538830464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009944129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71539969890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011394260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71540014226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000443351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71540014779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71540014899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71540014911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.71540014916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1378.71540015</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.371630014015e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.416744155247e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.561259233959e+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">IVT=      461656 IEndB=      461656 NGot=   939524096 MDV=   939225387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939225387 LenY=   939079022</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">Fock matrices will be formed incrementally for  20 cycles.</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</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= 939523120 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 8.33D+02 1.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 2.99D+02 4.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 1.10D+00 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 4.44D-04 1.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 9.36D-08 1.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 1.17D-11 2.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 4.77D-15 3.95D-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 851 with 180 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 331.78 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">447.229 50.980 260.740 -23.886 26.084 287.374</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">724.334 120.158 473.523 -25.504 95.806 656.109</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">PT17013.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T03:22:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-18.77582 -18.77500 -14.01116 -13.99803 -10.00620 -10.00539 -9.94817 -9.94746 -9.94213 -9.94202 -9.94186 -9.94172 -9.94012 -9.93961 -9.93880 -9.93349 -9.92960 -9.92941 -9.92726 -9.92680 -9.91915 -9.90958 -9.90925 -9.90908 -9.90757 -9.90655 -9.90588 -9.90586 -9.89733 -9.89720 -9.89321 -9.89251 -9.88885 -0.97198 -0.96769 -0.87298 -0.83893 -0.82323 -0.79016 -0.76412 -0.75800 -0.72742 -0.71174 -0.70661 -0.70065 -0.68550 -0.67704 -0.66548 -0.66408 -0.64705 -0.62342 -0.60423 -0.59295 -0.59167 -0.57513 -0.55340 -0.54054 -0.53541 -0.53158 -0.51779 -0.51457 -0.49670 -0.48131 -0.47333 -0.45521 -0.45392 -0.44086 -0.43771 -0.43543 -0.42846 -0.42529 -0.42053 -0.41516 -0.41463 -0.40881 -0.40477 -0.40193 -0.39974 -0.38999 -0.38915 -0.38728 -0.38161 -0.37930 -0.37343 -0.36484 -0.36258 -0.36030 -0.35807 -0.35569 -0.34961 -0.34441 -0.33949 -0.33400 -0.32548 -0.32365 -0.31725 -0.31640 -0.31259 -0.31004 -0.30966 -0.30397 -0.30353 -0.28558 -0.25948 -0.25887 -0.24236 -0.23935 -0.23568 -0.23003 -0.22460 -0.21808 -0.21611 -0.20988 -0.17466 -0.16025</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="267">-0.12507 -0.10581 -0.04570 -0.04156 -0.02850 -0.02643 -0.02409 -0.01630 0.00213 0.02169 0.07188 0.07677 0.08378 0.08831 0.08917 0.09434 0.09475 0.09809 0.10083 0.10376 0.10533 0.10791 0.11462 0.11899 0.12024 0.12526 0.12928 0.13194 0.13257 0.13617 0.14092 0.14207 0.14502 0.14646 0.14878 0.14949 0.15604 0.15906 0.16848 0.17291 0.17487 0.17685 0.17731 0.18224 0.18534 0.19150 0.19299 0.19432 0.20134 0.20207 0.20820 0.21313 0.21406 0.21806 0.22075 0.22428 0.22488 0.23343 0.23446 0.24175 0.24610 0.24864 0.25260 0.26292 0.26596 0.26731 0.27718 0.27915 0.28147 0.28766 0.28928 0.29600 0.29842 0.30087 0.30352 0.30860 0.30930 0.31293 0.31367 0.31976 0.32313 0.33147 0.33251 0.33536 0.33954 0.34282 0.34395 0.34688 0.34926 0.35311 0.35416 0.35597 0.35976 0.36448 0.37035 0.37297 0.37763 0.38184 0.38423 0.38594 0.39140 0.39425 0.39531 0.39846 0.40195 0.40456 0.40769 0.41196 0.41739 0.41943 0.42300 0.42553 0.42921 0.43790 0.44000 0.44287 0.44988 0.45336 0.45814 0.46401 0.47165 0.48276 0.48519 0.48812 0.49065 0.49190 0.49730 0.50560 0.50809 0.51072 0.51124 0.53303 0.53671 0.54177 0.54616 0.55680 0.56262 0.57717 0.58428 0.59132 0.59661 0.60139 0.60305 0.60770 0.61753 0.62104 0.62739 0.63345 0.63872 0.64748 0.65185 0.65664 0.66320 0.67272 0.68421 0.69303 0.70455 0.71531 0.72068 0.72398 0.74495 0.75751 0.77225 0.77552 0.78471 0.81375 0.81842 0.82632 0.83120 0.84946 0.85278 0.86045 0.87166 0.88879 0.89809 0.90258 0.91204 0.91578 0.92053 0.92172 0.93738 0.93929 0.95085 0.95629 0.96368 0.96824 0.97543 0.97683 0.98126 0.99310 1.00539 1.00840 1.02082 1.02862 1.04901 1.05177 1.05740 1.06039 1.06981 1.08668 1.09534 1.11380 1.12745 1.13889 1.14268 1.14714 1.15136 1.16539 1.18093 1.19558 1.20187 1.21784 1.23466 1.23885 1.24825 1.25779 1.28161 1.29478 1.29811 1.30714 1.31420 1.33308 1.36469 1.39641 1.39718 1.40570 1.46438 1.49477 1.51526 1.52376 1.56918 1.57873 1.74131 1.78423 22.27109 22.31101 22.37069 22.41549 22.48854 22.52813 22.55229 22.55587 22.55918 22.56196 22.56568 22.57776 22.58510 22.60101 22.62027 22.63587 22.64806 22.64891 22.67367 22.67965 22.68448 22.68853 22.69233 22.69814 22.73734 22.76922 22.78173 22.78349 22.87356 31.53351 31.57464 41.55190 41.57410</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O N N C C C C C C C C C 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 H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.172049 -0.175095 -0.064242 -0.174228 -0.083045 -0.364968 -0.378790 -0.388906 -0.400325 -0.524700 -0.060882 -0.088205 0.413222 0.273073 0.271382 -0.408470 0.464676 -0.379669 -0.382444 -0.395090 -0.388963 0.017688 -0.058618 -0.209942 -0.212852 -0.382022 -0.375900 -0.237294 -0.243423 -0.237834 -0.228205 -0.236920 -0.269452 0.242875 0.189064 0.187151 0.210791 0.205728 0.222854 0.211284 0.214785 0.270287 0.270382 0.238967 0.216500 0.278175 0.277069 0.280257 0.282411 0.241289 0.244874 0.218544 0.232158 0.227630 0.227931 0.229969 0.218693 0.217657 0.225166</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N N C C C C C C C C C 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="33">-0.172049 -0.175095 -0.064242 -0.174228 -0.083045 0.066971 0.019152 0.039676 0.025744 0.015969 -0.060882 -0.088205 0.413222 0.273073 0.271382 0.046997 0.464676 -0.101493 -0.105376 -0.114833 -0.106552 0.017688 -0.058618 0.031347 0.032022 -0.163478 -0.143742 -0.009665 -0.015493 -0.007865 -0.009512 -0.019263 -0.044286</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">-9.23368912e-02 -4.27311251e-01 5.95026458e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.47228798e+02 5.09798460e+01 2.60740266e+02 -2.38861693e+01 2.60837456e+01 2.87373959e+02</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">-18.9561 -16.5756 -5.2211 -1.2936 -0.0012 -0.0008 0.0002 3.0181 12.7971</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">-18.6872 -8.1685 12.4707 17.0242 27.1806 32.6377 41.3375 50.5098 63.8735 94.7045 106.8187 120.9558 145.5317 149.9130 170.7779 178.8789 212.8680 213.4404 226.5770 234.8585 242.8307 246.4021 248.3228 286.3113 296.8246 299.9583 316.0496 337.4130 356.9476 385.9724 402.4667 402.8388 408.1416 427.3736 434.2323 447.2959 471.4584 497.0532 515.0822 516.3469 525.9594 542.6017 565.4595 586.6681 613.0490 615.0881 625.3162 657.5471 677.4332 688.2959 690.2757 705.3268 707.8190 718.2369 756.1724 758.7958 766.9539 781.3571 783.6770 802.4400 813.9756 819.3471 847.4094 863.1812 872.5079 874.9285 905.7316 911.3265 915.4949 935.9852 942.5955 955.6362 958.6040 975.1881 977.1144 984.8399 989.0018 990.9976 992.5078 1000.9400 1002.2365 1012.3683 1012.6754 1030.9556 1033.6526 1034.4940 1053.5573 1061.6652 1083.2125 1087.4453 1090.3847 1095.9804 1105.9163 1122.6006 1148.7620 1168.5612 1169.3688 1170.3018 1175.4505 1179.2242 1183.3068 1184.3296 1199.7336 1205.1746 1206.1790 1228.8276 1232.0049 1244.2494 1249.6320 1279.2824 1282.0894 1296.2570 1308.9313 1323.8123 1330.2997 1335.9486 1344.8143 1356.0638 1361.6127 1374.2590 1374.3506 1384.4897 1393.6995 1409.2864 1434.2713 1439.7673 1444.8944 1451.3441 1453.0268 1455.5735 1456.9169 1460.8408 1463.8160 1472.1742 1482.7619 1494.9167 1577.1423 1585.6204 1588.0085 1601.1144 1606.7014 1617.7090 1623.8752 1649.0628 2287.7020 2829.3859 2848.3172 2861.5415 2909.0664 2917.2673 2994.5793 3000.9044 3028.8288 3051.5962 3052.0967 3053.1720 3089.6836 3120.0823 3125.3541 3126.6880 3135.7392 3137.6864 3149.8712 3150.1768 3150.7211 3157.1085 3157.9849 3162.1727 3167.0437 3168.2071 3172.3388</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">3.7920 5.8194 6.2878 4.6559 4.6470 5.3439 4.5993 4.7490 3.6889 5.0413 4.2252 4.1782 7.8790 6.2440 5.0468 5.0157 3.4151 3.5494 3.8554 3.3687 2.6204 4.7806 3.3866 3.1545 5.4227 3.1112 7.1556 7.5849 4.2231 2.0469 3.0780 3.2027 2.9196 3.8405 4.1268 4.3663 2.8156 4.9562 2.8180 4.8958 7.5199 6.5728 7.2638 6.1695 6.1775 6.3657 2.4066 4.6016 6.1823 5.6394 1.7978 2.6601 2.5721 3.8619 1.9200 1.9027 3.5186 3.2551 1.6332 2.6559 1.2909 3.8003 1.5525 1.2420 1.6052 5.2111 2.9226 1.7797 3.9427 1.5674 1.9349 1.3811 3.6941 1.3771 4.2689 1.5455 3.7761 1.5875 2.1072 1.3208 2.2845 1.5493 1.7592 2.1720 2.3499 2.7829 1.9259 2.1082 2.3497 1.7170 2.2070 1.6557 4.0093 2.7095 3.1261 3.0233 1.2706 1.1261 1.0540 1.9298 2.6139 2.1822 1.1436 1.1325 1.1330 1.3737 1.2874 1.4593 3.4069 1.3530 1.6376 1.3658 1.5884 1.3909 1.3844 1.3580 1.3976 1.7744 1.4612 1.6928 6.0749 3.2741 1.4622 7.8647 2.2546 1.1039 2.3850 1.0946 2.5347 2.5435 1.1164 1.0796 1.1073 1.1112 2.0875 2.3578 5.8824 6.5592 7.0469 7.7058 5.8077 6.0414 9.5973 12.3678 11.7406 1.0707 1.0711 1.0693 1.0689 1.0707 1.0580 1.0850 1.0888 1.0895 1.1025 1.0906 1.0892 1.0844 1.0849 1.0886 1.0888 1.0864 1.0929 1.0918 1.0902 1.0939 1.0952 1.0957 1.1009 1.0998 1.1003</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0008 0.0002 0.0006 0.0008 0.0020 0.0034 0.0046 0.0071 0.0089 0.0266 0.0284 0.0360 0.0983 0.0827 0.0867 0.0946 0.0912 0.0953 0.1166 0.1095 0.0910 0.1710 0.1230 0.1524 0.2815 0.1649 0.4211 0.5088 0.3170 0.1797 0.2938 0.3062 0.2865 0.4133 0.4585 0.5147 0.3687 0.7214 0.4405 0.7691 1.2257 1.1402 1.3684 1.2511 1.3679 1.4190 0.5544 1.1722 1.6716 1.5741 0.5047 0.7797 0.7593 1.1738 0.6468 0.6455 1.2194 1.1709 0.5910 1.0076 0.5039 1.5032 0.6569 0.5452 0.7200 2.3503 1.4126 0.8708 1.9470 0.8090 1.0129 0.7431 2.0000 0.7716 2.4014 0.8832 2.1761 0.9186 1.2230 0.7796 1.3520 0.9356 1.0629 1.3602 1.4793 1.7547 1.2595 1.4000 1.6244 1.1963 1.5460 1.1718 2.8891 2.0118 2.4306 2.4324 1.0237 0.9087 0.8580 1.5811 2.1564 1.8034 0.9698 0.9692 0.9712 1.2222 1.1513 1.3311 3.1346 1.3047 1.5860 1.3521 1.6034 1.4362 1.4434 1.4280 1.4892 1.9225 1.5961 1.8836 6.7606 3.6977 1.6734 9.2031 2.7326 1.3483 2.9336 1.3585 3.1530 3.1751 1.3962 1.3574 1.3979 1.4189 2.7041 3.1045 8.6208 9.7162 10.4702 11.6389 8.8334 9.3151 14.9109 19.8161 36.2025 5.0499 5.1196 5.1588 5.3296 5.3686 5.5900 5.7568 5.8852 5.9775 6.0508 5.9901 6.1259 6.2198 6.2435 6.2700 6.3078 6.3020 6.3887 6.3833 6.3765 6.4241 6.4352 6.4550 6.5057 6.5042 6.5241</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">0.0574 0.1217 0.1257 1.4061 1.9297 1.6329 0.8997 0.2554 0.8879 2.4787 0.2606 1.3195 0.1173 7.3825 2.2234 0.1830 2.9477 0.9222 3.4940 1.5776 1.6973 1.0666 8.4740 3.5900 0.2474 8.4323 5.8644 5.9157 0.2390 2.9075 0.1801 0.4400 0.7312 1.7614 3.5171 0.0776 0.8622 0.3297 17.1332 17.4893 0.8576 12.8505 19.0441 25.9414 0.3654 0.0173 1.7734 0.0231 3.1173 0.0796 43.4063 37.0518 16.1722 3.6567 64.2140 60.3401 6.2350 3.6631 79.9075 3.8594 0.5362 0.1734 0.1666 0.0748 3.9380 19.5488 3.6201 1.2519 37.1107 5.5293 7.3803 0.1050 20.9524 0.7849 7.2811 3.6171 0.2731 0.0613 19.2225 0.5173 51.1863 0.4068 0.1259 10.8060 18.5447 1.8351 2.2187 3.5912 0.7459 5.4203 0.6469 12.3187 1.4219 34.2761 40.7934 17.9786 17.6376 2.7237 0.1029 8.9277 1.0374 2.5553 0.9476 14.2790 8.7080 44.5730 66.5899 39.9555 209.2924 18.6118 2.0568 19.8182 81.5851 9.6034 4.3460 36.8573 8.1325 24.4840 10.4614 43.0867 0.1321 13.6362 3.8652 9.7592 15.7009 14.8561 1.7894 2.5468 1.1138 2.3549 7.3415 3.1864 64.8374 6.9721 52.9927 138.6930 10.5186 51.1742 98.6481 1.4285 14.4732 179.9746 85.8378 81.1962 1.2297 55.6455 73.2096 135.6887 38.9700 163.1191 19.5543 16.1582 42.7653 32.1689 0.9088 22.4317 17.2859 9.9861 0.0453 10.8042 14.7711 1.3403 11.7048 39.3161 3.7029 37.3430 9.5068 6.1980 34.9137 6.6787 20.4170</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="59">8 8 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="-0.518649"
                        z3="1.432121"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.329405"
                        y3="2.036836"
                        z3="-2.699257"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.760119"
                        y3="0.048657"
                        z3="0.890048"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.222582"
                        y3="1.443417"
                        z3="-1.1526"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.746993"
                        y3="2.642419"
                        z3="-2.41517"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.256117"
                        y3="0.910751"
                        z3="1.269952"/>
                  <atom elementType="H"
                        id="a59"
                        x3="8.539205"
                        y3="2.52743"
                        z3="-0.643613"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.32249999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H26N2O2/c32-27-25-15-7-8-16-26(25)28(33)29(27,23-11-3-1-4-12-23)17-9-10-18-30-19-21-31(22-20-30)24-13-5-2-6-14-24/h1-8,11-16H,17-22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,28,29,31,32,24,25,22,23,20,21,26,27,18,19,10,16,6,7,8,9,13,17,14,15,11,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)(27,28)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,23.3,24.3,25.3,26.3,27.3,28.3,32.1,33.1/rA:59O1O1NNCCCCCCC3C3C3C3C3CC3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s1s5;s2s5;s5;s11;s12s14;s3;s4;s14;s15;s13;s13;s10;s16s22;s18;s19s24;s17;s17;s20;s21;s28s29;s26;s27;s31s32;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s16;s16;s18;s19;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
