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<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">
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      <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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291364</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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               <bondArray>
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                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
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                  <bond atomRefs2="a30 a32" order="S"/>
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                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
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               <formula concise="C29H24N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.3218999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
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                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H24N2O3/c1-18-6-10-20(11-7-18)30-24-14-15-25(31-21-12-8-19(9-13-21)16-17-32)27-26(24)28(33)22-4-2-3-5-23(22)29(27)34/h2-15,30-32H,16-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,21,20,17,16,31,32,25,26,28,29,23,24,15,14,27,33,30,22,19,18,11,10,9,8,7,6,13,12,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,33.1,34.1/rA:58O1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;;s10;s1s6s10;s2s7s11;s8;s9s14;s10;s11;s4;s5;s16;s17s20;;s18;s18;s22s23;s22s24;s22;s19;s19;;s28s30;s29s30;s3s27;s30;s14;s15;s4;s5;s16;s17;s20;s21;s23;s24;s25;s26;s27;s27;s28;s29;s31;s32;s33;s33;s34;s34;s34;s3;/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-8988.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=000291364.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">
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                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 26 27 27 27 28 28 29 29 30 30 30 31 32 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">12 13 33 58 8 18 37 9 19 38 7 8 12 9 13 14 15 11 12 16 13 17 15 35 36 20 39 21 40 23 24 28 29 21 41 42 25 26 27 25 43 26 44 45 46 33 47 48 31 49 32 50 31 32 34 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.23 1.2307 1.4354 0.9763 1.3949 1.4312 1.0443 1.3903 1.4341 1.0445 1.4394 1.4062 1.4737 1.4087 1.4711 1.4467 1.4472 1.401 1.4916 1.4016 1.4921 1.4015 1.3573 1.094 1.0937 1.3983 1.0943 1.3983 1.0943 1.4073 1.4086 1.4088 1.4053 1.3986 1.0898 1.0899 1.404 1.4035 1.5037 1.3933 1.0893 1.3943 1.089 1.0961 1.0894 1.5333 1.1113 1.1099 1.3928 1.0895 1.3955 1.0895 1.4061 1.403 1.4936 1.0895 1.0894 1.108 1.1044 1.0977 1.0993 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">33 8 8 18 9 9 19 7 7 8 6 6 9 4 4 6 5 5 7 11 11 12 10 10 13 1 1 6 2 2 7 8 8 15 9 9 14 10 10 20 11 11 21 4 4 23 5 5 28 16 16 21 17 17 20 25 25 26 18 18 25 18 18 26 22 22 23 22 22 24 22 22 22 33 33 47 19 19 31 19 19 32 31 31 32 28 28 30 29 29 30 3 3 3 27 27 53 30 30 30 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">58 18 37 37 19 38 38 8 12 12 9 13 13 6 14 14 7 15 15 12 16 16 13 17 17 6 10 10 7 11 11 15 35 35 14 36 36 20 39 39 21 40 40 23 24 24 28 29 29 21 41 41 20 42 42 26 27 27 25 43 43 26 44 44 23 45 45 24 46 46 33 47 48 47 48 48 31 49 49 32 50 50 32 34 34 30 51 51 30 52 52 27 53 54 53 54 54 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">110.7718 125.1557 117.9816 116.2024 125.0291 118.4341 116.2836 120.0061 120.0769 119.9143 119.8975 120.2021 119.8967 121.8474 118.9777 119.1039 121.7162 119.1902 119.0558 120.5757 119.9688 119.4544 120.5975 119.9531 119.4487 122.265 118.5521 119.1805 122.3298 118.4378 119.2273 120.9515 118.7814 120.2525 120.9396 118.8202 120.2293 119.9401 119.1487 120.9111 119.9466 119.1357 120.9176 122.2419 117.5592 120.1474 117.9085 121.778 120.2501 120.093 119.8485 120.0585 120.0982 119.8458 120.056 119.3413 120.4899 120.164 119.558 120.4969 119.9298 119.5779 120.3172 120.1048 120.7226 119.3316 119.935 120.6405 120.1634 119.196 113.241 108.7027 110.5447 109.8399 108.9859 105.2182 119.525 120.2466 120.2282 119.5673 120.3735 120.0504 119.312 119.8651 120.8216 120.6779 119.5459 119.7761 120.6603 119.346 119.9914 111.8207 102.4746 108.6627 112.3535 111.4776 109.6464 112.8147 111.4958 111.0806 106.9677 106.9627 107.2126</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="152">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">58 58 58 18 18 37 37 8 8 37 37 19 19 38 38 9 9 38 38 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 5 5 7 7 12 12 16 16 11 11 16 16 11 11 12 12 10 10 17 17 10 10 13 13 8 8 35 35 10 10 39 39 11 11 40 40 4 4 24 24 4 4 23 23 5 5 29 29 5 5 28 28 16 16 41 41 26 26 27 27 25 25 27 27 25 25 25 26 26 26 18 18 43 43 18 18 44 44 22 22 22 47 47 47 48 48 48 19 19 49 49 19 19 50 50 32 32 34 34 31 31 34 34 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">33 33 33 8 8 8 8 18 18 18 18 9 9 9 9 19 19 19 19 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29 29 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 25 25 25 25 26 26 26 26 33 33 33 33 33 33 33 33 33 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">27 53 54 6 14 6 14 23 24 23 24 7 15 7 15 28 29 28 29 9 13 9 13 4 14 4 14 1 10 1 10 5 15 5 15 2 11 2 11 15 35 15 35 14 36 14 36 13 17 13 17 1 6 1 6 20 39 20 39 2 7 2 7 21 40 21 40 9 36 9 36 21 41 21 41 20 42 20 42 25 43 25 43 26 44 26 44 31 49 31 49 32 50 32 50 17 42 17 42 23 45 23 45 24 46 24 46 33 47 48 33 47 48 22 45 22 45 22 46 22 46 3 53 54 3 53 54 3 53 54 30 51 30 51 30 52 30 52 28 51 28 51 29 52 29 52 55 56 57 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">59.7911 -179.6678 -63.6802 161.8313 -21.2598 -8.474 168.4349 -38.5587 144.0512 131.9009 -45.4892 167.0012 -15.2545 -6.9877 170.7567 136.6914 -46.1984 -49.2036 127.9065 -2.5906 176.7107 176.8164 -3.8822 178.6142 1.709 -0.7938 -177.6989 -174.9067 4.5166 4.5008 -176.0758 179.9282 2.1809 0.6247 -177.1226 -177.5156 1.653 1.7857 -179.0457 -177.47 1.1453 -0.475 178.1402 -178.7597 0.0392 -0.9548 177.8441 0.773 -179.5229 -179.6065 0.0976 176.4784 -2.9664 -3.144 177.4111 -0.0041 -179.9143 179.6207 -0.2896 179.1149 -0.0862 -0.5906 -179.7917 -0.0984 179.9456 179.6091 -0.3469 0.0878 -178.6943 -178.5072 2.7108 -0.0887 179.9552 179.8199 -0.1362 0.0057 -179.9799 179.961 -0.0247 -178.6093 -0.0306 -1.2851 177.2937 178.208 -1.9446 0.7607 -179.3919 177.7396 -2.4175 0.5835 -179.5736 -178.041 0.8809 -0.9974 177.9245 0.088 -179.9264 -179.956 0.0296 0.1368 -178.6713 -179.0641 2.1277 -0.6708 179.4703 178.5328 -1.3261 -45.1102 77.2568 -167.73 135.6954 -101.9376 13.0756 0.8348 179.6358 -177.7521 1.0489 0.2218 -179.9179 -179.6259 0.2343 77.5979 -36.9991 -160.535 -44.134 -158.731 77.7331 -158.9214 86.4816 -37.0542 0.1812 -179.9501 -179.6617 0.207 0.652 -179.9028 -178.2733 1.1718 -0.524 179.6077 179.8806 0.0122 0.1029 -179.3387 179.6944 0.2528 -175.0867 -54.6931 64.8226 5.3241 125.7177 -114.7666</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">327</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 31878 NPrTT= 164664 LenC2= 23274 LenP2D= 68864.</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= 388 RedAO= T EigKep= 1.18D-04 NBF= 388</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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 15 out of a maximum of 327</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="317">2.46658 2.46667 2.79035 1.87256 2.61504 2.68267 1.99637 2.61484 2.68309 1.99672 2.73910 2.72786 2.77148 2.72789 2.77122 2.71967 2.71941 2.69275 2.79610 2.68295 2.79609 2.68291 2.61723 2.06453 2.06445 2.65756 2.06742 2.65754 2.06743 2.68711 2.68563 2.68837 2.68491 2.68613 2.07007 2.07008 2.68415 2.68289 2.88165 2.66372 2.06846 2.66133 2.07077 2.06944 2.07343 2.91882 2.10267 2.09451 2.65915 2.07078 2.66715 2.06826 2.68502 2.67858 2.86957 2.07289 2.07243 2.08292 2.09878 2.08524 2.09029 2.09137 1.89634 2.25305 1.94301 2.08423 2.25268 1.94330 2.08518 2.09411 2.10098 2.08808 2.09413 2.10107 2.08793 2.09024 2.12598 2.06646 2.08990 2.12624 2.06651 2.10582 2.08889 2.08847 2.10597 2.08888 2.08834 2.13066 2.07700 2.07548 2.13070 2.07692 2.07551 2.12218 2.08082 2.07980 2.12221 2.08051 2.08000 2.09852 2.05925 2.12541 2.09852 2.05942 2.12524 2.15657 2.05577 2.06845 2.05520 2.15651 2.06938 2.09576 2.09478 2.09264 2.09580 2.09475 2.09264 2.05554 2.13392 2.09372 2.10399 2.09513 2.08298 2.10182 2.08023 2.10112 2.11604 2.07432 2.09242 2.11996 2.08609 2.07712 2.02298 1.92140 1.89746 1.88742 1.88291 1.84298 2.10418 2.07799 2.10096 2.09743 2.09720 2.08739 2.05239 2.11018 2.12050 2.11856 2.08101 2.08359 2.12404 2.07655 2.08241 1.98177 1.82083 1.91666 1.93444 1.91232 1.89457 1.94638 1.94413 1.94307 1.88070 1.87829 1.86763 1.08129 -3.09390 -1.06634 2.96043 -0.21547 -0.09767 3.00962 -0.63152 2.58559 2.42077 -0.64531 2.97719 -0.20015 -0.09453 3.01131 2.56166 -0.65049 -0.65470 2.41633 -0.04559 3.08450 3.08853 -0.06456 3.13927 0.03081 0.00509 -3.10336 -3.08154 0.04949 0.05260 -3.09955 3.13837 0.03131 0.00819 -3.09887 -3.08528 0.04439 0.04485 -3.10866 -3.11005 0.00105 -0.00231 3.10879 -3.10911 -0.00069 -0.00281 3.10561 -0.00420 3.13768 3.13950 -0.00182 3.11621 -0.01515 -0.02748 3.12434 0.00161 -3.14143 -3.13791 0.00224 3.12001 -0.01004 -0.02186 3.13128 0.00123 -3.14058 -3.14009 0.00129 -0.01185 -3.12028 -3.12297 0.05179 -0.00080 3.13991 -3.14089 -0.00019 -0.00041 3.14105 3.14140 -0.00032 -3.10052 -0.00941 -0.03496 3.05616 3.08903 -0.05634 0.01903 -3.12633 3.09338 -0.05978 0.01873 -3.13443 -3.09890 -0.00933 -0.02840 3.06117 0.00019 -3.14127 -3.14051 0.00121 0.00595 -3.10480 -3.13718 0.03526 -0.02209 3.12374 3.12100 -0.01636 -0.65057 1.49806 -2.77411 2.48946 -1.64510 0.36592 0.02272 3.13315 -3.06874 0.04169 0.00962 -3.13619 -3.12816 0.00922 1.24481 -0.79796 -2.88837 -0.92154 -2.96430 1.22848 -2.90711 1.33331 -0.75709 0.00461 3.13805 -3.12526 0.00818 0.01524 3.13647 -3.07462 0.04661 -0.01793 3.13184 3.13915 0.00573 0.00802 -3.11315 3.13403 0.01287 -3.07685 -0.97491 1.10818 0.08084 2.18277 -2.01732</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000219 0.000034 0.009912 0.001603</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">-4.950001e-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 26 27 27 27 28 28 29 29 30 30 30 31 32 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">12 13 33 58 8 18 37 9 19 38 7 8 12 9 13 14 15 11 12 16 13 17 15 35 36 20 39 21 40 23 24 28 29 21 41 42 25 26 27 25 43 26 44 45 46 33 47 48 31 49 32 50 31 32 34 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.3053 1.3053 1.4766 0.991 1.3838 1.4195 1.0563 1.3837 1.4198 1.0565 1.4494 1.4436 1.4666 1.4437 1.4666 1.4391 1.439 1.4249 1.4796 1.4198 1.4796 1.4197 1.385 1.0925 1.0924 1.4063 1.094 1.4063 1.094 1.422 1.4212 1.4227 1.4208 1.4214 1.0954 1.0954 1.4204 1.4197 1.5249 1.4096 1.0946 1.4083 1.0958 1.0951 1.0972 1.5447 1.1127 1.1084 1.4071 1.0958 1.4114 1.0945 1.4209 1.4174 1.5185 1.0969 1.0967 1.1022 1.1106 1.1035 1.1061 1.1067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">33 8 8 18 9 9 19 7 7 8 6 6 9 4 4 6 5 5 7 11 11 12 10 10 13 1 1 6 2 2 7 8 8 15 9 9 14 10 10 20 11 11 21 4 4 23 5 5 28 16 16 21 17 17 20 25 25 26 18 18 25 18 18 26 22 22 23 22 22 24 22 22 22 33 33 47 19 19 31 19 19 32 31 31 32 28 28 30 29 29 30 3 3 3 27 27 53 30 30 30 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">58 18 37 37 19 38 38 8 12 12 9 13 13 6 14 14 7 15 15 12 16 16 13 17 17 6 10 10 7 11 11 15 35 35 14 36 36 20 39 39 21 40 40 23 24 24 28 29 29 21 41 41 20 42 42 26 27 27 25 43 43 26 44 44 23 45 45 24 46 46 33 47 48 47 48 48 31 49 49 32 50 50 32 34 34 30 51 51 30 52 52 27 53 54 53 54 54 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">108.6434 129.1087 111.3296 119.3983 129.0943 111.3404 119.4505 119.9872 120.3835 119.6279 119.9774 120.3738 119.6456 119.7605 121.8112 118.4003 119.7532 121.8155 118.4007 120.6554 119.685 119.6595 120.668 119.683 119.6491 122.079 119.0045 118.9136 122.0965 118.9836 118.9165 121.5913 119.2259 119.1599 121.5977 119.2089 119.1663 120.238 117.9853 121.7766 120.2388 117.9949 121.7663 123.5751 117.7791 118.5085 117.7423 123.5781 118.5586 120.0765 120.0214 119.9021 120.0787 120.0194 119.9018 117.7726 122.2614 119.966 120.5503 120.0468 119.3395 120.4292 119.185 120.3854 121.2417 118.847 119.8875 121.4648 119.5227 119.012 115.9039 110.0937 108.7138 108.1372 107.8814 105.6032 120.5653 119.0568 120.3745 120.1764 120.1689 119.5871 117.5887 120.9075 121.4975 121.3865 119.2316 119.3803 121.7025 118.9736 119.3137 113.5415 104.3351 109.8195 110.8364 109.5639 108.5471 111.514 111.3884 111.3281 107.7622 107.6208 107.0085</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="151">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">58 58 58 18 18 37 37 8 8 37 37 19 19 38 38 9 9 38 38 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 5 5 7 7 12 12 16 16 11 11 16 16 11 11 12 12 10 10 17 17 10 10 13 13 8 8 35 35 10 10 39 39 11 11 40 40 4 4 24 24 4 4 23 23 5 5 29 29 5 5 28 28 16 16 41 41 26 26 27 27 25 25 27 27 25 25 25 26 26 26 18 18 43 43 18 18 44 44 22 22 22 47 47 47 48 48 48 19 19 49 49 19 19 50 50 32 32 34 34 31 31 34 34 31 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">33 33 33 8 8 8 8 18 18 18 18 9 9 9 9 19 19 19 19 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29 29 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 25 25 25 25 26 26 26 26 33 33 33 33 33 33 33 33 33 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">27 53 54 6 14 6 14 23 24 23 24 7 15 7 15 28 29 28 29 9 13 9 13 4 14 4 14 1 10 1 10 5 15 5 15 2 11 2 11 15 35 15 35 14 36 14 36 13 17 13 17 1 6 1 6 20 39 20 39 2 7 2 7 21 40 21 40 9 36 9 36 21 41 21 41 20 42 20 42 25 43 25 43 26 44 26 44 31 49 31 49 32 50 32 50 17 42 17 42 23 45 23 45 24 46 24 46 33 47 48 33 47 48 22 45 22 45 22 46 22 46 3 53 54 3 53 54 3 53 54 30 51 30 51 30 52 30 52 28 51 28 51 29 52 29 52 55 56 57 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">62.0935 -177.1228 -60.9501 169.6293 -12.3287 -5.6198 172.4222 -36.1568 148.1748 138.7628 -36.9056 170.5834 -11.4605 -5.4368 172.5194 146.782 -37.2822 -37.4755 138.4602 -2.633 176.7126 176.9388 -3.7156 179.8861 1.7776 0.311 -177.7975 -176.5465 2.8379 3.0269 -177.5887 179.8362 1.8106 0.4858 -177.5398 -176.7584 2.5673 2.5894 -178.0849 -178.1986 0.0424 -0.1309 178.1101 -178.1475 -0.0579 -0.1647 177.9249 -0.2372 179.7729 179.8837 -0.1062 178.5401 -0.8635 -1.5807 179.0156 0.0934 -179.9896 -179.787 0.13 178.7544 -0.5926 -1.2557 179.3973 0.0718 -179.9399 -179.9182 0.0701 -0.6843 -178.7747 -178.9265 2.9831 -0.0453 179.9019 -179.9591 -0.0119 -0.0237 179.9687 179.9884 -0.0191 -177.6429 -0.5569 -2.0042 175.0818 176.9886 -3.2352 1.0951 -179.1287 177.2292 -3.4417 1.084 -179.5868 -177.5395 -0.5417 -1.6349 175.3629 0.0102 -179.9822 -179.937 0.0705 0.3443 -177.8813 -179.7489 2.0255 -1.266 178.9739 178.825 -0.9351 -37.3822 85.7216 -159.0444 142.5226 -94.3736 20.8603 1.2989 179.5063 -175.8075 2.3999 0.5474 -179.6913 -179.2261 0.5352 71.3438 -45.7071 -165.4724 -52.7801 -169.8311 70.4037 -166.5514 76.3976 -43.3676 0.2573 179.7933 -179.063 0.473 0.8739 179.7039 -176.1413 2.6886 -1.0273 179.4374 179.8711 0.3359 0.4627 -178.3634 179.5586 0.7325 -176.1885 -55.7537 63.5981 4.7454 125.1802</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.510115"
                                 y3="3.225718"
                                 z3="-0.82366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.551381"
                                 y3="2.015815"
                                 z3="0.530058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.521665"
                                 y3="-3.591888"
                                 z3="2.158719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.248025"
                                 y3="0.742864"
                                 z3="-0.77912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.110988"
                                 y3="-0.52797"
                                 z3="0.380527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.031682"
                                 y3="1.500521"
                                 z3="-0.307672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.400854"
                                 y3="1.176196"
                                 z3="-0.00434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.917654"
                                 y3="0.473934"
                                 z3="-0.45731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.799214"
                                 y3="-0.171873"
                                 z3="0.088237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.624027"
                                 y3="3.986957"
                                 z3="-0.225959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.948994"
                                 y3="3.670666"
                                 z3="0.101502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.374519"
                                 y3="2.907217"
                                 z3="-0.474708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.382088"
                                 y3="2.248127"
                                 z3="0.224426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.489672"
                                 y3="-0.902957"
                                 z3="-0.33921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.806056"
                                 y3="-1.211252"
                                 z3="-0.078096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.229497"
                                 y3="5.327845"
                                 z3="-0.329895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.878912"
                                 y3="4.695636"
                                 z3="0.322768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.340029"
                                 y3="-0.16356"
                                 z3="-0.594224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.658044"
                                 y3="-1.845615"
                                 z3="0.235454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.159161"
                                 y3="6.348137"
                                 z3="-0.106627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.482329"
                                 y3="6.032425"
                                 z3="0.21837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.5619"
                                 y3="-1.848869"
                                 z3="-0.293102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.437277"
                                 y3="-1.00217"
                                 z3="0.531744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.364608"
                                 y3="-0.155334"
                                 z3="-1.560761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.539937"
                                 y3="-1.842695"
                                 z3="0.669568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.46685"
                                 y3="-0.994474"
                                 z3="-1.402468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.739341"
                                 y3="-2.773154"
                                 z3="-0.149944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.482675"
                                 y3="-2.334542"
                                 z3="1.267714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.4394"
                                 y3="-2.614604"
                                 z3="-0.920292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.844885"
                                 y3="-4.375162"
                                 z3="-0.005079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.070052"
                                 y3="-3.590913"
                                 z3="1.140101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.027726"
                                 y3="-3.875266"
                                 z3="-1.030099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.320281"
                                 y3="-2.797679"
                                 z3="1.268803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.481835"
                                 y3="-5.721105"
                                 z3="-0.121817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.226423"
                                 y3="-1.698092"
                                 z3="-0.487055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.112614"
                                 y3="-2.255574"
                                 z3="0.029897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.500571"
                                 y3="1.721765"
                                 z3="-1.040816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.784569"
                                 y3="0.226277"
                                 z3="0.642198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.808381"
                                 y3="5.559597"
                                 z3="-0.587792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.910507"
                                 y3="4.433393"
                                 z3="0.576898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.850588"
                                 y3="7.390276"
                                 z3="-0.187123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.206737"
                                 y3="6.828158"
                                 z3="0.391093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.669915"
                                 y3="-0.981186"
                                 z3="1.304588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.296893"
                                 y3="0.499708"
                                 z3="-2.428056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.624907"
                                 y3="-2.494067"
                                 z3="1.547057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.256325"
                                 y3="-0.982084"
                                 z3="-2.153092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.426635"
                                 y3="-3.797309"
                                 z3="-0.447229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.542128"
                                 y3="-2.494812"
                                 z3="-0.864106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.657713"
                                 y3="-1.735368"
                                 z3="2.16065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.829467"
                                 y3="-2.224424"
                                 z3="-1.734337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.708543"
                                 y3="-3.969041"
                                 z3="1.937887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.854534"
                                 y3="-4.46896"
                                 z3="-1.926887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.296387"
                                 y3="-1.800548"
                                 z3="1.751217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.353008"
                                 y3="-3.189104"
                                 z3="1.276184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.161363"
                                 y3="-6.267326"
                                 z3="-1.01838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.243084"
                                 y3="-6.356149"
                                 z3="0.743204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.577599"
                                 y3="-5.637326"
                                 z3="-0.171591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.465875"
                                 y3="-4.514381"
                                 z3="1.843882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a3 a58" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                        </bondArray>
                        <formula concise="C29H24N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.3218999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H24N2O3/c1-18-6-10-20(11-7-18)30-24-14-15-25(31-21-12-8-19(9-13-21)16-17-32)27-26(24)28(33)22-4-2-3-5-23(22)29(27)34/h2-15,30-32H,16-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,21,20,17,16,31,32,25,26,28,29,23,24,15,14,27,33,30,22,19,18,11,10,9,8,7,6,13,12,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,33.1,34.1/rA:58O1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;;s10;s1s6s10;s2s7s11;s8;s9s14;s10;s11;s4;s5;s16;s17s20;;s18;s18;s22s23;s22s24;s22;s19;s19;;s28s30;s29s30;s3s27;s30;s14;s15;s4;s5;s16;s17;s20;s21;s23;s24;s25;s26;s27;s27;s28;s29;s31;s32;s33;s33;s34;s34;s34;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1100953 0.0738920 0.0465693</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="270">-0.11084 -0.07267 -0.04668 -0.04120 -0.03936 -0.03666 -0.03096 -0.01118 0.02247 0.03472 0.04246 0.08161 0.08459 0.08803 0.09238 0.09657 0.09851 0.10380 0.10846 0.11186 0.11464 0.11579 0.12249 0.12924 0.13382 0.13444 0.13841 0.14371 0.14411 0.14752 0.15069 0.15271 0.15513 0.15832 0.16621 0.16759 0.17173 0.17498 0.17853 0.18122 0.18181 0.18871 0.19110 0.19402 0.19906 0.20734 0.20868 0.20979 0.21347 0.21556 0.21854 0.22074 0.22757 0.23465 0.24485 0.24627 0.24926 0.25332 0.25757 0.25964 0.26271 0.27215 0.27515 0.28166 0.28656 0.28945 0.29068 0.29403 0.29845 0.30361 0.30393 0.31035 0.31352 0.31829 0.31983 0.32460 0.32697 0.32995 0.33487 0.33845 0.34311 0.34399 0.34615 0.34959 0.35589 0.35705 0.35804 0.36180 0.36405 0.36691 0.36858 0.37160 0.37581 0.37943 0.38296 0.38639 0.38779 0.39013 0.39216 0.39487 0.39686 0.39894 0.40442 0.40604 0.40823 0.41116 0.41745 0.41855 0.42219 0.42435 0.42658 0.42850 0.43023 0.43110 0.43474 0.43941 0.44894 0.45406 0.46385 0.47470 0.48197 0.48349 0.49075 0.49496 0.50232 0.50574 0.51550 0.51935 0.52225 0.53235 0.53635 0.53929 0.54387 0.54771 0.55557 0.55791 0.57669 0.58338 0.58630 0.59041 0.61186 0.61465 0.61899 0.63038 0.63898 0.64234 0.64557 0.64736 0.64881 0.65559 0.66176 0.66728 0.66890 0.67570 0.69109 0.69535 0.70471 0.70595 0.71084 0.73619 0.74577 0.75308 0.76154 0.77637 0.79699 0.80717 0.81227 0.82804 0.84318 0.84499 0.85040 0.85720 0.86114 0.88884 0.89159 0.89923 0.91458 0.92091 0.92418 0.92974 0.93187 0.93761 0.95240 0.96038 0.96267 0.96838 0.97710 0.98212 0.98535 0.99352 1.00031 1.01005 1.01553 1.02380 1.02585 1.03766 1.04704 1.05522 1.07010 1.07312 1.07691 1.08242 1.08274 1.09712 1.10081 1.11195 1.12510 1.12936 1.14501 1.16711 1.17748 1.19547 1.19889 1.21131 1.23629 1.23755 1.24033 1.27174 1.27873 1.28073 1.28233 1.29931 1.32095 1.34137 1.36005 1.38328 1.41433 1.46612 1.47058 1.47371 1.49838 1.52904 1.59892 1.67354 1.68833 1.77200 22.25742 22.32573 22.33275 22.44784 22.50948 22.52131 22.53437 22.55461 22.57059 22.57607 22.58364 22.58440 22.60929 22.61599 22.62881 22.66164 22.66704 22.67514 22.68340 22.70794 22.71940 22.72904 22.74261 22.75273 22.76913 22.79370 22.80295 22.81530 22.84159 31.55336 31.58062 41.48369 41.55340 41.59347</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="388">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="388">-18.76053 -18.74444 -18.74397 -14.02084 -14.02044 -9.97704 -9.97665 -9.95994 -9.95866 -9.94725 -9.94630 -9.94502 -9.91670 -9.91604 -9.91391 -9.91377 -9.91350 -9.91245 -9.91211 -9.90925 -9.90924 -9.90889 -9.90684 -9.90671 -9.90667 -9.90543 -9.90490 -9.90451 -9.90441 -9.90395 -9.90358 -9.90258 -9.89662 -9.89069 -0.97030 -0.96871 -0.94357 -0.87250 -0.86756 -0.79786 -0.79151 -0.78505 -0.77048 -0.72513 -0.72002 -0.70754 -0.68920 -0.68741 -0.68625 -0.68299 -0.67531 -0.64583 -0.62052 -0.60762 -0.59384 -0.58301 -0.57405 -0.56688 -0.55571 -0.54458 -0.53361 -0.53052 -0.51931 -0.49963 -0.49661 -0.47942 -0.47395 -0.46525 -0.45339 -0.43746 -0.42913 -0.42718 -0.42511 -0.42251 -0.42169 -0.41519 -0.41013 -0.40436 -0.39624 -0.38773 -0.38485 -0.38372 -0.38218 -0.38080 -0.37956 -0.37612 -0.37231 -0.36877 -0.36567 -0.36074 -0.35472 -0.34953 -0.34636 -0.34184 -0.34060 -0.32970 -0.32201 -0.31716 -0.31515 -0.31424 -0.31336 -0.30812 -0.30615 -0.30226 -0.29611 -0.27389 -0.25570 -0.24299 -0.23515 -0.23361 -0.23172 -0.23053 -0.22989 -0.22078 -0.20799 -0.20523 -0.19053 -0.15962 -0.11084 -0.07267 -0.04668 -0.04120 -0.03936 -0.03666 -0.03096 -0.01118 0.02247 0.03472 0.04246 0.08161 0.08459 0.08803 0.09238 0.09657 0.09851 0.10380 0.10846 0.11186 0.11464 0.11579 0.12249 0.12924 0.13382 0.13444 0.13841 0.14371 0.14411 0.14752 0.15069 0.15271 0.15513 0.15832 0.16621 0.16759 0.17173 0.17498 0.17853 0.18122 0.18181 0.18871 0.19110 0.19402 0.19906 0.20734 0.20868 0.20979 0.21347 0.21556 0.21854 0.22074 0.22757 0.23465 0.24485 0.24627 0.24926 0.25332 0.25757 0.25964 0.26271 0.27215 0.27515 0.28166 0.28656 0.28945 0.29068 0.29403 0.29845 0.30361 0.30393 0.31035 0.31352 0.31829 0.31983 0.32460 0.32697 0.32995 0.33487 0.33845 0.34311 0.34399 0.34615 0.34959 0.35589 0.35705 0.35804 0.36180 0.36405 0.36691 0.36858 0.37160 0.37581 0.37943 0.38296 0.38639 0.38779 0.39013 0.39216 0.39487 0.39686 0.39894 0.40442 0.40604 0.40823 0.41116 0.41745 0.41855 0.42219 0.42435 0.42658 0.42850 0.43023 0.43110 0.43474 0.43941 0.44894 0.45406 0.46385 0.47470 0.48197 0.48349 0.49075 0.49496 0.50232 0.50574 0.51550 0.51935 0.52225 0.53235 0.53635 0.53929 0.54387 0.54771 0.55557 0.55791 0.57669 0.58338 0.58630 0.59041 0.61186 0.61465 0.61899 0.63038 0.63898 0.64234 0.64557 0.64736 0.64881 0.65559 0.66176 0.66728 0.66890 0.67570 0.69109 0.69535 0.70471 0.70595 0.71084 0.73619 0.74577 0.75308 0.76154 0.77637 0.79699 0.80717 0.81227 0.82804 0.84318 0.84499 0.85040 0.85720 0.86114 0.88884 0.89159 0.89923 0.91458 0.92091 0.92418 0.92974 0.93187 0.93761 0.95240 0.96038 0.96267 0.96838 0.97710 0.98212 0.98535 0.99352 1.00031 1.01005 1.01553 1.02380 1.02585 1.03766 1.04704 1.05522 1.07010 1.07312 1.07691 1.08242 1.08274 1.09712 1.10081 1.11195 1.12510 1.12936 1.14501 1.16711 1.17748 1.19547 1.19889 1.21131 1.23629 1.23755 1.24033 1.27174 1.27873 1.28073 1.28233 1.29931 1.32095 1.34137 1.36005 1.38328 1.41433 1.46612 1.47058 1.47371 1.49838 1.52904 1.59892 1.67354 1.68833 1.77200 22.25742 22.32573 22.33275 22.44784 22.50948 22.52131 22.53437 22.55461 22.57059 22.57607 22.58364 22.58440 22.60929 22.61599 22.62881 22.66164 22.66704 22.67514 22.68340 22.70794 22.71940 22.72904 22.74261 22.75273 22.76913 22.79370 22.80295 22.81530 22.84159 31.55336 31.58062 41.48369 41.55340 41.59347</array>
                     <matrix cols="388"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 z3="0.195336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.193216"
                                 y3="6.272462"
                                 z3="-0.201768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.553171"
                                 y3="5.944985"
                                 z3="0.050718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.878026"
                                 y3="-1.650027"
                                 z3="-0.289194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.598175"
                                 y3="-1.172499"
                                 z3="0.520443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.543241"
                                 y3="0.166044"
                                 z3="-1.292335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.787586"
                                 y3="-1.926744"
                                 z3="0.577934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.733959"
                                 y3="-0.581726"
                                 z3="-1.213078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.172915"
                                 y3="-2.454465"
                                 z3="-0.250863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.880044"
                                 y3="-2.112937"
                                 z3="1.078534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.46078"
                                 y3="-2.866518"
                                 z3="-0.763514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.25802"
                                 y3="-4.336335"
                                 z3="0.081039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.597277"
                                 y3="-3.321935"
                                 z3="1.016326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.182439"
                                 y3="-4.078744"
                                 z3="-0.805437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.651788"
                                 y3="-2.896057"
                                 z3="1.149718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.037675"
                                 y3="-5.638233"
                                 z3="0.025305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.265865"
                                 y3="-1.793362"
                                 z3="-0.305847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.09196"
                                 y3="-2.360367"
                                 z3="0.044385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.422184"
                                 y3="1.738607"
                                 z3="-0.685973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.724868"
                                 y3="0.259177"
                                 z3="0.446485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.817792"
                                 y3="5.471626"
                                 z3="-0.532826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.983446"
                                 y3="4.315773"
                                 z3="0.358294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.89125"
                                 y3="7.321868"
                                 z3="-0.288578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.296362"
                                 y3="6.742739"
                                 z3="0.156761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.804262"
                                 y3="-1.36666"
                                 z3="1.248521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.44667"
                                 y3="0.97893"
                                 z3="-2.020828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.892769"
                                 y3="-2.72402"
                                 z3="1.321249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.564794"
                                 y3="-0.332132"
                                 z3="-1.88487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.077716"
                                 y3="-3.362629"
                                 z3="-0.886649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.980209"
                                 y3="-1.851039"
                                 z3="-0.711953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.146278"
                                 y3="-1.34808"
                                 z3="1.816725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.678262"
                                 y3="-2.677547"
                                 z3="-1.505003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.430863"
                                 y3="-3.486569"
                                 z3="1.710083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.913952"
                                 y3="-4.831125"
                                 z3="-1.55682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.588754"
                                 y3="-2.061384"
                                 z3="1.866828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.708391"
                                 y3="-3.233411"
                                 z3="1.092254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.602748"
                                 y3="-6.339329"
                                 z3="-0.707451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.050242"
                                 y3="-6.143343"
                                 z3="1.009287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.091968"
                                 y3="-5.464025"
                                 z3="-0.262646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.868859"
                                 y3="-4.762677"
                                 z3="1.174537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a3 a58" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                        </bondArray>
                        <formula concise="C29H24N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.3218999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H24N2O3/c1-18-6-10-20(11-7-18)30-24-14-15-25(31-21-12-8-19(9-13-21)16-17-32)27-26(24)28(33)22-4-2-3-5-23(22)29(27)34/h2-15,30-32H,16-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,21,20,17,16,31,32,25,26,28,29,23,24,15,14,27,33,30,22,19,18,11,10,9,8,7,6,13,12,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,33.1,34.1/rA:58O1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;;s10;s1s6s10;s2s7s11;s8;s9s14;s10;s11;s4;s5;s16;s17s20;;s18;s18;s22s23;s22s24;s22;s19;s19;;s28s30;s29s30;s3s27;s30;s14;s15;s4;s5;s16;s17;s20;s21;s23;s24;s25;s26;s27;s27;s28;s29;s31;s32;s33;s33;s34;s34;s34;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1132995 0.0680658 0.0439465</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= 360 361 361 361 361 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 31878 NPrTT= 164664 LenC2= 22858 LenP2D= 67664.</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= 388 RedAO= T EigKep= 1.17D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 354 354 356 356 357 MxSgAt= 58 MxSgA2= 58.</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">-1452.27345362566</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.44782628773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174372662069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.51358278874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065756501009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.84768361784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.665899170894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.72423413174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.876550513898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.78492508623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060690954486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79342128766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008496201432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79448318874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001061901083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79468190593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198717188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79474383161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061925676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79447532856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000268503044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79454220721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066878652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79453527305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006934165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79454262739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007354342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79454303546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000408073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79454305190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79454305276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79454305298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79454305315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</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">-1452.79454305</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.447005081686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.677681218572e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.631194032599e+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=      474954 IEndB=      474954 NGot=   939524096 MDV=   939216715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939216715 LenY=   939065730</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">5.43334089e-01 -1.73981767e+00 -4.87509691e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.078352595 0.020641020 -0.024529022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.079631121 -0.017191722 0.021621971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014886228 -0.004745885 0.023209409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009049220 -0.001328980 0.001606516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009377487 -0.006994281 0.000266350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010333374 0.013085340 0.001437308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003775823 0.014579565 -0.000978950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018644155 -0.011332917 -0.006377699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010044510 -0.016913241 0.003875889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008224808 -0.009911133 -0.001656736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002911219 -0.012695231 0.000857798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064790530 -0.015698195 0.020530500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064626468 0.016145917 -0.017677748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023540315 0.009001158 -0.004229201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025084900 -0.002538923 0.004852040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010037893 0.007414524 -0.002743397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012285328 0.002048336 0.002990911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013739233 0.011533710 -0.007050053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006781480 0.016607445 0.005090357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009617120 0.008125936 -0.002395091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012125387 0.002917791 0.002918141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007385977 -0.005100480 -0.003368538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004303979 0.001063041 0.002895776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001194096 0.003870800 -0.002099060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002530935 -0.006534153 0.010261946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004203160 0.001184506 -0.003223848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009076790 -0.000457564 -0.006670604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933467 0.004499632 0.002489831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004439578 0.003122246 -0.004049093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001797765 -0.006774280 -0.000840080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003953614 -0.001826035 0.002710481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001462416 -0.002336976 -0.003876853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007756284 0.004903454 0.000181874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005309925 -0.010853399 -0.001299717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000916694 0.000703775 0.000369738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000377581 0.000907461 -0.000521006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012138917 -0.004773473 0.004038772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013700329 0.001836826 -0.003560909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000205549 -0.001467088 -0.000088084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000477896 -0.001388912 -0.000081869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001080892 0.003727385 -0.000207643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002558948 0.002859444 0.000590416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002702101 0.001106008 0.001974385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002287852 0.002857974 -0.003077880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000827294 0.000747910 -0.000919265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004033928 -0.000730511 -0.002787206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003018827 -0.002454129 0.002527292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001956895 0.001605195 0.000636343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001021570 0.003207284 0.002768017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001701707 0.002461015 -0.002144087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002758966 -0.002361694 0.003195910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012335 -0.003061615 -0.003471097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004128085 -0.000451770 -0.007054016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005590656 0.002305672 -0.003342914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001904904 -0.000723898 -0.003673200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023498 -0.002625906 0.003904403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004678231 -0.000626340 0.000509122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199567 -0.011171639 -0.004316628</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079631121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013372743</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">-1452.82036686629</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82040003580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033169508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82039466568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005370114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82040043983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005774145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82040063017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82040072104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82040073899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82040073945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82040073960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82040073960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1452.82040074</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.445563261699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.595037065671e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.590544314965e+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=      474954 IEndB=      474954 NGot=   939524096 MDV=   939216715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939216715 LenY=   939065730</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="388">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388</array>
                     <array dataType="xsd:string" dictRef="x:label" size="388">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17897.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T08:50:36.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        id="a26"
                        x3="5.73395861"
                        y3="-0.58172606"
                        z3="-1.21307768"/>
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                        id="a27"
                        x3="7.17291514"
                        y3="-2.45446462"
                        z3="-0.25086315"/>
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                        id="a28"
                        x3="-4.88004404"
                        y3="-2.11293657"
                        z3="1.07853426"/>
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                        id="a29"
                        x3="-3.46077954"
                        y3="-2.86651821"
                        z3="-0.76351385"/>
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                        id="a30"
                        x3="-5.25802011"
                        y3="-4.33633498"
                        z3="0.08103851"/>
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                        id="a31"
                        x3="-5.59727706"
                        y3="-3.32193491"
                        z3="1.01632636"/>
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                        id="a32"
                        x3="-4.18243886"
                        y3="-4.07874384"
                        z3="-0.80543661"/>
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                        id="a33"
                        x3="7.65178758"
                        y3="-2.89605719"
                        z3="1.14971833"/>
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                        id="a34"
                        x3="-6.03767465"
                        y3="-5.63823309"
                        z3="0.0253053"/>
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                        id="a35"
                        x3="1.26586547"
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                        z3="-0.30584663"/>
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                        x3="-1.09195961"
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                        id="a37"
                        x3="2.4221843"
                        y3="1.73860655"
                        z3="-0.68597313"/>
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                        id="a38"
                        x3="-3.72486822"
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                        x3="0.81779158"
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                        z3="-0.53282608"/>
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                        x3="-3.98344587"
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                        z3="0.3582935"/>
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                        y3="0.97893013"
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                        x3="-7.09196811"
                        y3="-5.46402545"
                        z3="-0.26264575"/>
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                        id="a58"
                        x3="6.86885943"
                        y3="-4.76267674"
                        z3="1.17453744"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.3218999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H24N2O3/c1-18-6-10-20(11-7-18)30-24-14-15-25(31-21-12-8-19(9-13-21)16-17-32)27-26(24)28(33)22-4-2-3-5-23(22)29(27)34/h2-15,30-32H,16-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,21,20,17,16,31,32,25,26,28,29,23,24,15,14,27,33,30,22,19,18,11,10,9,8,7,6,13,12,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,33.1,34.1/rA:58O1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;;s10;s1s6s10;s2s7s11;s8;s9s14;s10;s11;s4;s5;s16;s17s20;;s18;s18;s22s23;s22s24;s22;s19;s19;;s28s30;s29s30;s3s27;s30;s14;s15;s4;s5;s16;s17;s20;s21;s23;s24;s25;s26;s27;s27;s28;s29;s31;s32;s33;s33;s34;s34;s34;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291364</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C29H24N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.6307"
                        y3="3.16165"
                        z3="-0.62614"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.66491"
                        y3="1.88713"
                        z3="0.40247"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.81927"
                        y3="-3.95755"
                        z3="1.75013"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.30217"
                        y3="0.70315"
                        z3="-0.51489"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.14785"
                        y3="-0.60798"
                        z3="0.26937"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.01649"
                        y3="1.4256"
                        z3="-0.22486"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.41029"
                        y3="1.09031"
                        z3="-0.01101"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97308"
                        y3="0.37784"
                        z3="-0.30825"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.81649"
                        y3="-0.29318"
                        z3="0.06166"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.62205"
                        y3="3.88968"
                        z3="-0.22519"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.98549"
                        y3="3.56139"
                        z3="0.02689"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3963"
                        y3="2.82574"
                        z3="-0.3670"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.41209"
                        y3="2.14974"
                        z3="0.14686"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.53253"
                        y3="-0.98888"
                        z3="-0.21326"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.80387"
                        y3="-1.31024"
                        z3="-0.04311"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.23612"
                        y3="5.25124"
                        z3="-0.33892"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.9447"
                        y3="4.59905"
                        z3="0.16417"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.45054"
                        y3="-0.12714"
                        z3="-0.43216"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.79118"
                        y3="-1.87145"
                        z3="0.19534"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.19322"
                        y3="6.27246"
                        z3="-0.20177"/>
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                        id="a21"
                        x3="-2.55317"
                        y3="5.94499"
                        z3="0.05072"/>
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                        id="a22"
                        x3="5.87803"
                        y3="-1.65003"
                        z3="-0.28919"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.59818"
                        y3="-1.1725"
                        z3="0.52044"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.54324"
                        y3="0.16604"
                        z3="-1.29234"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.78759"
                        y3="-1.92674"
                        z3="0.57793"/>
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                        id="a26"
                        x3="5.73396"
                        y3="-0.58173"
                        z3="-1.21308"/>
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                        id="a27"
                        x3="7.17291"
                        y3="-2.45447"
                        z3="-0.25086"/>
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                        id="a28"
                        x3="-4.88004"
                        y3="-2.11294"
                        z3="1.07853"/>
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                        id="a29"
                        x3="-3.46078"
                        y3="-2.86652"
                        z3="-0.76351"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.25802"
                        y3="-4.33634"
                        z3="0.08104"/>
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                        id="a31"
                        x3="-5.59728"
                        y3="-3.32194"
                        z3="1.01633"/>
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                        id="a32"
                        x3="-4.18244"
                        y3="-4.07874"
                        z3="-0.80544"/>
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                        id="a33"
                        x3="7.65179"
                        y3="-2.89606"
                        z3="1.14972"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.03768"
                        y3="-5.63823"
                        z3="0.02531"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.26587"
                        y3="-1.79336"
                        z3="-0.30585"/>
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                        id="a36"
                        x3="-1.09196"
                        y3="-2.36037"
                        z3="0.04439"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.42218"
                        y3="1.73861"
                        z3="-0.68597"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.72487"
                        y3="0.25918"
                        z3="0.44649"/>
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                        id="a39"
                        x3="0.81779"
                        y3="5.47163"
                        z3="-0.53283"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.98345"
                        y3="4.31577"
                        z3="0.35829"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.89125"
                        y3="7.32187"
                        z3="-0.28858"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.29636"
                        y3="6.74274"
                        z3="0.15676"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.80426"
                        y3="-1.36666"
                        z3="1.24852"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.44667"
                        y3="0.97893"
                        z3="-2.02083"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.89277"
                        y3="-2.72402"
                        z3="1.32125"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.56479"
                        y3="-0.33213"
                        z3="-1.88487"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.07772"
                        y3="-3.36263"
                        z3="-0.88665"/>
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                        id="a48"
                        x3="7.98021"
                        y3="-1.85104"
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                        id="a49"
                        x3="-5.14628"
                        y3="-1.34808"
                        z3="1.81673"/>
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                        id="a50"
                        x3="-2.67826"
                        y3="-2.67755"
                        z3="-1.5050"/>
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                        id="a51"
                        x3="-6.43086"
                        y3="-3.48657"
                        z3="1.71008"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.91395"
                        y3="-4.83113"
                        z3="-1.55682"/>
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                        id="a53"
                        x3="7.58875"
                        y3="-2.06138"
                        z3="1.86683"/>
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                        id="a54"
                        x3="8.70839"
                        y3="-3.23341"
                        z3="1.09225"/>
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                        id="a55"
                        x3="-5.60275"
                        y3="-6.33933"
                        z3="-0.70745"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.05024"
                        y3="-6.14334"
                        z3="1.00929"/>
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                        id="a57"
                        x3="-7.09197"
                        y3="-5.46403"
                        z3="-0.26265"/>
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                        id="a58"
                        x3="6.86886"
                        y3="-4.76268"
                        z3="1.17454"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
               </bondArray>
               <formula concise="C29H24N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.3218999999997</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/C29H24N2O3/c1-18-6-10-20(11-7-18)30-24-14-15-25(31-21-12-8-19(9-13-21)16-17-32)27-26(24)28(33)22-4-2-3-5-23(22)29(27)34/h2-15,30-32H,16-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,21,20,17,16,31,32,25,26,28,29,23,24,15,14,27,33,30,22,19,18,11,10,9,8,7,6,13,12,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,33.1,34.1/rA:58O1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;;s10;s1s6s10;s2s7s11;s8;s9s14;s10;s11;s4;s5;s16;s17s20;;s18;s18;s22s23;s22s24;s22;s19;s19;;s28s30;s29s30;s3s27;s30;s14;s15;s4;s5;s16;s17;s20;s21;s23;s24;s25;s26;s27;s27;s28;s29;s31;s32;s33;s33;s34;s34;s34;s3;/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-10065.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=000291364-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">000291364</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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">0.000188 0.000055 0.134612 0.022720</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.533264e-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">3106.1090894263</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">912</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">118</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C29H24N2O3</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="1.169461"
                                 y3="3.431292"
                                 z3="-0.417497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.941277"
                                 y3="1.487176"
                                 z3="0.491721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.153793"
                                 y3="-3.165287"
                                 z3="1.563358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.123779"
                                 y3="1.065773"
                                 z3="-0.450024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.135905"
                                 y3="-0.917757"
                                 z3="0.2119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.263599"
                                 y3="1.493668"
                                 z3="-0.134529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.608741"
                                 y3="0.985607"
                                 z3="0.048018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.841746"
                                 y3="0.575599"
                                 z3="-0.273583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.850393"
                                 y3="-0.43767"
                                 z3="0.033778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.153172"
                                 y3="3.865653"
                                 z3="0.009556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.468993"
                                 y3="3.365739"
                                 z3="0.230904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.01732"
                                 y3="2.938461"
                                 z3="-0.188571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.727639"
                                 y3="1.909285"
                                 z3="0.26202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.564006"
                                 y3="-0.836425"
                                 z3="-0.264787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.725726"
                                 y3="-1.321316"
                                 z3="-0.124589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.929067"
                                 y3="5.267325"
                                 z3="-0.018671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.543037"
                                 y3="4.274058"
                                 z3="0.423373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.361332"
                                 y3="0.371686"
                                 z3="-0.408905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.627025"
                                 y3="-2.240794"
                                 z3="0.056685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.999091"
                                 y3="6.15961"
                                 z3="0.172684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.311544"
                                 y3="5.660888"
                                 z3="0.39452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.95018"
                                 y3="-0.86338"
                                 z3="-0.339789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.62972"
                                 y3="-0.705418"
                                 z3="0.479831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.412677"
                                 y3="0.842263"
                                 z3="-1.241411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.899147"
                                 y3="-1.317799"
                                 z3="0.500672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.682634"
                                 y3="0.235126"
                                 z3="-1.198443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.330241"
                                 y3="-1.51204"
                                 z3="-0.340304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.680622"
                                 y3="-2.661085"
                                 z3="0.915329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.18204"
                                 y3="-3.130194"
                                 z3="-0.958043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.795483"
                                 y3="-4.848433"
                                 z3="-0.217666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.251514"
                                 y3="-3.939467"
                                 z3="0.774645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.75696"
                                 y3="-4.413528"
                                 z3="-1.078709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.856764"
                                 y3="-1.97928"
                                 z3="1.034618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.417507"
                                 y3="-6.226585"
                                 z3="-0.357983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.386439"
                                 y3="-1.542685"
                                 z3="-0.400265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.889074"
                                 y3="-2.401258"
                                 z3="-0.102964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.121963"
                                 y3="2.11665"
                                 z3="-0.557249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.810465"
                                 y3="-0.136285"
                                 z3="0.436734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.091939"
                                 y3="5.620607"
                                 z3="-0.190852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.541629"
                                 y3="3.860198"
                                 z3="0.592078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.821878"
                                 y3="7.240411"
                                 z3="0.151807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.142984"
                                 y3="6.358504"
                                 z3="0.542944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.863594"
                                 y3="-1.034919"
                                 z3="1.188755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.222072"
                                 y3="1.68121"
                                 z3="-1.920122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.096472"
                                 y3="-2.14117"
                                 z3="1.195187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.478917"
                                 y3="0.620456"
                                 z3="-1.847552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.342223"
                                 y3="-2.384652"
                                 z3="-1.03056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.061659"
                                 y3="-0.79155"
                                 z3="-0.757883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.034849"
                                 y3="-1.978954"
                                 z3="1.696375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.426617"
                                 y3="-2.80635"
                                 z3="-1.680754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.060477"
                                 y3="-4.242236"
                                 z3="1.450795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.401948"
                                 y3="-5.082225"
                                 z3="-1.872151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.696189"
                                 y3="-1.202942"
                                 z3="1.800394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.945598"
                                 y3="-2.18689"
                                 z3="0.964918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.903205"
                                 y3="-6.826156"
                                 z3="-1.128461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.371413"
                                 y3="-6.788746"
                                 z3="0.593524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.484794"
                                 y3="-6.159375"
                                 z3="-0.642905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.29749"
                                 y3="-3.92253"
                                 z3="0.940524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a3 a58" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                        </bondArray>
                        <formula concise="C29H24N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.3218999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H24N2O3/c1-18-6-10-20(11-7-18)30-24-14-15-25(31-21-12-8-19(9-13-21)16-17-32)27-26(24)28(33)22-4-2-3-5-23(22)29(27)34/h2-15,30-32H,16-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,21,20,17,16,31,32,25,26,28,29,23,24,15,14,27,33,30,22,19,18,11,10,9,8,7,6,13,12,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,33.1,34.1/rA:58O1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;;s10;s1s6s10;s2s7s11;s8;s9s14;s10;s11;s4;s5;s16;s17s20;;s18;s18;s22s23;s22s24;s22;s19;s19;;s28s30;s29s30;s3s27;s30;s14;s15;s4;s5;s16;s17;s20;s21;s23;s24;s25;s26;s27;s27;s28;s29;s31;s32;s33;s33;s34;s34;s34;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1132996 0.0680658 0.0439465</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= 31878 NPrTT= 164664 LenC2= 22858 LenP2D= 67664.</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= 388 RedAO= T EigKep= 1.17D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 355 355 356 356 357 MxSgAt= 58 MxSgA2= 58.</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">-1452.32585834694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.47789934280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152040995861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.44014608811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037753254694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.05311875612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.387027331990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.05320467653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085920412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.53065344452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.522551232014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.17986007601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.649206631492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.28118549435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.898674581658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.60334143223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.322155937876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.74017896590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136837533669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.80432643993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064147474030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.81822069203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013894252105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82021238522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001991693184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82039865004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186264826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82042148491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022834871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82042465340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003168486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82042471829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82042478039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82042479179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82042479343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82042479355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82042479337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000178</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">-1452.82042479</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.445562957859e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.595036118181e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.590543646102e+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=      475594 IEndB=      475594 NGot=   939524096 MDV=   939216075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939216075 LenY=   939065090</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 939523124 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= 570000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.19D-14 1.00D-09 XBig12= 4.53D+03 5.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.19D-14 1.00D-09 XBig12= 1.36D+03 5.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.19D-14 1.00D-09 XBig12= 3.76D+00 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.19D-14 1.00D-09 XBig12= 2.32D-03 3.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 4 Test12= 3.19D-14 1.00D-09 XBig12= 5.08D-07 4.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 3.19D-14 1.00D-09 XBig12= 5.18D-11 6.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.19D-14 1.00D-09 XBig12= 1.12D-14 5.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 853 with 177 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 460.50 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">590.816 -13.271 602.574 -46.903 5.083 188.097</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1137.164 -126.8221452 .627 -154.634 16.665 354.994</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">PT14572.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T09:51:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-18.76632 -18.74662 -18.74662 -14.02627 -14.02613 -9.97976 -9.97974 -9.96866 -9.96848 -9.95333 -9.95270 -9.95206 -9.92563 -9.92541 -9.92523 -9.92519 -9.92095 -9.92067 -9.91900 -9.91696 -9.91488 -9.91460 -9.91275 -9.91165 -9.91027 -9.91009 -9.90972 -9.90945 -9.90941 -9.90934 -9.90909 -9.90902 -9.90290 -9.89590 -0.93739 -0.93502 -0.93138 -0.87709 -0.87333 -0.79579 -0.78703 -0.78053 -0.76787 -0.72790 -0.72073 -0.70700 -0.68880 -0.68731 -0.68227 -0.68013 -0.67564 -0.64947 -0.62383 -0.61624 -0.59526 -0.58439 -0.57439 -0.56730 -0.55510 -0.54585 -0.53551 -0.53138 -0.52015 -0.50263 -0.49764 -0.47686 -0.47600 -0.46387 -0.45514 -0.44157 -0.42941 -0.42702 -0.42527 -0.42268 -0.42017 -0.41250 -0.40762 -0.40563 -0.39294 -0.38805 -0.38418 -0.38146 -0.38086 -0.37995 -0.37799 -0.37625 -0.36983 -0.36907 -0.36366 -0.35733 -0.35540 -0.34645 -0.34540 -0.34382 -0.34155 -0.33076 -0.32252 -0.31911 -0.31765 -0.31552 -0.30819 -0.30753 -0.30463 -0.30181 -0.29783 -0.28031 -0.26230 -0.24202 -0.23443 -0.23366 -0.23197 -0.23056 -0.23044 -0.22427 -0.21050 -0.20907 -0.19436 -0.16482</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="270">-0.12467 -0.07899 -0.05176 -0.04658 -0.04343 -0.04264 -0.03329 -0.01391 0.01515 0.02347 0.03457 0.07530 0.08160 0.08415 0.09033 0.09390 0.09556 0.09770 0.10564 0.10781 0.10876 0.11611 0.12006 0.12649 0.13003 0.13298 0.13771 0.14188 0.14355 0.14567 0.14955 0.15234 0.15471 0.15767 0.15869 0.16462 0.16570 0.17051 0.17253 0.17731 0.17843 0.18327 0.18645 0.18857 0.19484 0.19752 0.20475 0.20578 0.20788 0.21014 0.21667 0.21773 0.22441 0.23081 0.24004 0.24547 0.24854 0.25094 0.25420 0.25623 0.26255 0.26876 0.27243 0.27391 0.27851 0.27998 0.28528 0.28746 0.29549 0.29608 0.30188 0.30410 0.30711 0.31050 0.31168 0.31445 0.31835 0.32454 0.32923 0.33293 0.33613 0.33879 0.34109 0.34717 0.34796 0.35067 0.35386 0.35759 0.35902 0.36208 0.36357 0.36602 0.36822 0.37039 0.37369 0.37684 0.37975 0.38317 0.38405 0.38946 0.39243 0.39287 0.39787 0.39943 0.40186 0.40523 0.41002 0.41311 0.41587 0.41788 0.41985 0.42309 0.42449 0.42822 0.43091 0.43463 0.43900 0.44343 0.45300 0.46750 0.47205 0.47840 0.48243 0.48547 0.48807 0.49482 0.49874 0.50309 0.50776 0.51313 0.51820 0.52351 0.52942 0.53709 0.54012 0.54786 0.56602 0.56945 0.57430 0.57660 0.60228 0.60737 0.60759 0.61978 0.62593 0.62894 0.63081 0.63147 0.64666 0.64911 0.64996 0.65443 0.65695 0.66171 0.67998 0.68288 0.68816 0.69268 0.71896 0.73017 0.73158 0.74887 0.75068 0.76132 0.78649 0.79370 0.80254 0.82580 0.83763 0.84607 0.84736 0.85230 0.86534 0.88783 0.89011 0.90311 0.91621 0.92239 0.92612 0.92854 0.93124 0.94410 0.94633 0.95771 0.96153 0.96668 0.97625 0.98147 0.98470 0.99061 0.99708 1.01125 1.02020 1.02811 1.03362 1.03732 1.04203 1.04673 1.05941 1.06965 1.07911 1.08096 1.08463 1.09359 1.09900 1.10394 1.13042 1.14242 1.15850 1.16965 1.18821 1.19087 1.20332 1.21851 1.23760 1.24643 1.25697 1.26657 1.27295 1.28368 1.30445 1.31446 1.31979 1.34753 1.35936 1.36753 1.39393 1.46307 1.46507 1.47490 1.49119 1.49902 1.58549 1.65462 1.69356 1.76054 22.25108 22.31655 22.32399 22.44658 22.50661 22.51278 22.53102 22.54817 22.56860 22.57360 22.57489 22.57750 22.59931 22.60886 22.62181 22.65267 22.65327 22.65558 22.66955 22.69520 22.70808 22.71789 22.73126 22.73755 22.75129 22.77774 22.78415 22.79068 22.81352 31.54337 31.57050 41.46770 41.55459 41.58572</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.326906 -0.326917 -0.440945 -0.486870 -0.487166 0.085536 0.087167 0.271503 0.270097 0.290759 0.289638 -0.147242 -0.146499 -0.408922 -0.408567 -0.393494 -0.393057 0.429497 0.428717 -0.231971 -0.231897 0.474754 -0.392552 -0.433592 -0.397645 -0.411117 -0.551092 -0.428645 -0.383207 0.444213 -0.333535 -0.418830 -0.335226 -0.808023 0.275734 0.275215 0.377849 0.377931 0.292322 0.292377 0.234674 0.234695 0.265555 0.249336 0.288490 0.229742 0.216721 0.211242 0.249502 0.265171 0.231340 0.231739 0.228240 0.201128 0.224686 0.229935 0.233324 0.335084</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O 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="34">-0.326906 -0.326917 -0.105861 -0.109021 -0.109235 0.085536 0.087167 0.271503 0.270097 0.290759 0.289638 -0.147242 -0.146499 -0.133188 -0.133352 -0.101172 -0.100679 0.429497 0.428717 0.002702 0.002798 0.474754 -0.126997 -0.184256 -0.109154 -0.181375 -0.123129 -0.179143 -0.118036 0.444213 -0.102194 -0.187091 0.094143 -0.120077</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">9.03837585e-01 -1.45631877e+00 -6.70571384e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.90816450e+02 -1.32705061e+01 6.02574460e+02 -4.69025010e+01 5.08274501e+00 1.88097261e+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">-5.5042 -2.7082 -0.0008 -0.0007 -0.0002 2.8673 19.0315 21.9366 26.1552</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property>
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                  <bond atomRefs2="a3 a58" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
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                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
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                  <bond atomRefs2="a24 a26" order="S"/>
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                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
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                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
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                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H24N2O3/c1-18-6-10-20(11-7-18)30-24-14-15-25(31-21-12-8-19(9-13-21)16-17-32)27-26(24)28(33)22-4-2-3-5-23(22)29(27)34/h2-15,30-32H,16-17H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
