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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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280535</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-1.49917"/>
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                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
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                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
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                  <bond atomRefs2="a11 a50" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
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                  <bond atomRefs2="a18 a42" order="S"/>
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                  <bond atomRefs2="a20 a45" order="S"/>
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                  <bond atomRefs2="a34 a60" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">465.33260319999965</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H26FN7O4S/c1-21(2)28-18(23)27-19(24)29(21)11-4-12-33-16-9-7-14(8-10-16)25-20(30)26-15-5-3-6-17(13-15)34(22,31)32/h3,5-10,13,25-26H,4,11-12,23-24H2,1-2H3">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19780.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=000280535.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>
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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>
               <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"
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                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 1 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 3 3 4 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 22 22 23 23 24 24 25 25 26 27 28 28 30 30 31 32 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 5 6 30 20 22 29 14 15 19 14 21 19 21 19 47 48 21 49 50 25 29 55 28 29 57 17 18 16 35 36 20 37 38 39 40 41 42 43 44 45 46 23 24 26 51 27 52 26 27 53 54 31 32 31 33 56 34 58 34 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.5814 1.4323 1.4298 1.727 1.4608 1.378 1.2179 1.5461 1.4814 1.3961 1.4665 1.3231 1.3428 1.426 1.4196 1.0209 1.0131 1.4034 1.011 1.0113 1.4382 1.4103 1.0198 1.4286 1.4262 1.0212 1.5369 1.5385 1.5378 1.1156 1.1154 1.5262 1.11 1.1101 1.101 1.0916 1.0962 1.0917 1.1008 1.0971 1.1029 1.1037 1.412 1.3982 1.3868 1.089 1.3979 1.0861 1.4155 1.4019 1.0892 1.0972 1.4097 1.4113 1.3961 1.3943 1.095 1.3923 1.0996 1.4019 1.0948 1.092</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="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">2 2 2 5 5 6 20 14 14 15 14 19 19 19 47 21 21 49 25 25 29 28 28 29 7 7 7 8 8 17 7 7 7 16 16 35 15 15 15 20 20 37 14 14 14 39 39 40 14 14 14 42 42 43 7 7 9 3 3 3 16 16 45 8 8 9 3 3 23 22 22 26 22 22 27 12 12 26 23 23 25 24 24 25 13 13 31 4 4 12 1 1 31 28 28 30 28 28 34 30 30 34 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 1 3 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">5 6 30 6 30 30 22 15 19 19 21 21 47 48 48 49 50 50 29 55 55 29 57 57 8 17 18 17 18 18 16 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 9 10 10 16 45 46 45 46 46 9 11 11 23 24 24 26 51 51 27 52 52 26 27 27 25 53 53 25 54 54 31 32 32 12 13 13 31 33 33 30 56 56 34 58 58 34 59 59 33 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">103.3887 103.5642 101.7305 123.0438 110.7888 111.4018 117.956 118.8812 119.755 121.2188 121.3462 116.5588 113.853 116.7421 112.0954 116.6993 116.5449 115.0327 124.3765 115.4213 120.2012 124.5014 115.6976 119.8009 112.4678 107.9129 107.911 108.4 108.3384 111.8618 111.4366 109.8554 108.7216 110.845 109.8682 105.9452 111.032 110.5881 111.5018 110.209 109.2213 104.0724 109.4126 112.8442 111.6198 107.7391 106.3352 108.6131 112.995 109.4638 111.5312 107.8471 108.5231 106.1923 123.8889 119.3922 116.6687 102.2858 108.9731 108.3796 112.9285 113.154 110.6433 125.6327 120.0354 114.3215 112.6128 125.8546 121.5321 119.072 119.3896 121.5383 119.0945 121.8072 119.0982 116.6157 122.9725 120.4117 119.9032 119.3928 120.704 119.9864 119.32 120.6936 117.0398 123.064 119.8961 124.2467 122.7733 112.98 118.8289 120.1015 121.0687 119.3265 120.7047 119.9666 119.6216 120.2985 120.0798 119.3536 120.7932 119.8513 120.7324 119.5636 119.704</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="144">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">2 2 5 5 6 6 22 22 22 20 20 15 15 15 19 19 19 14 14 14 19 19 19 14 14 15 15 21 21 21 14 14 21 21 19 19 47 47 48 48 49 49 50 50 29 29 55 55 25 25 55 55 29 29 57 57 28 28 57 57 7 7 7 8 8 8 18 18 18 7 7 7 8 8 8 17 17 17 7 7 7 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 3 3 24 24 3 3 23 23 22 22 51 51 22 22 52 52 12 12 27 27 12 12 26 26 13 13 32 32 13 13 31 31 1 1 33 33 1 1 31 31 28 28 58 58 30 30 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">30 30 30 30 30 30 20 20 20 22 22 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 14 14 14 21 21 19 19 21 21 19 19 19 19 21 21 21 21 25 25 25 25 29 29 29 29 28 28 28 28 29 29 29 29 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 31 31 31 31 32 32 32 32 31 31 31 31 33 33 33 33 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">31 33 31 33 31 33 16 45 46 23 24 8 17 18 8 17 18 16 35 36 16 35 36 9 10 9 10 7 17 18 9 11 7 10 8 11 7 9 7 9 8 9 8 9 26 27 26 27 4 13 4 13 31 32 31 32 4 12 4 12 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 20 37 38 20 37 38 20 37 38 3 45 46 3 45 46 3 45 46 26 51 26 51 27 52 27 52 25 53 25 53 25 54 25 54 23 53 23 53 24 54 24 54 30 56 30 56 34 58 34 58 28 56 28 56 34 59 34 59 33 60 33 60 32 60 32 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">-92.9818 87.3618 16.3959 -163.2604 157.223 -22.4334 -177.5181 -57.75 62.7191 178.3709 -1.9035 177.4437 -63.0411 58.006 1.7665 121.2817 -117.6712 103.9881 -132.7659 -17.2487 -80.4003 42.8456 158.3628 -2.5362 174.7989 -178.1099 -0.7748 -3.701 -122.9324 115.4875 6.5668 -172.1901 4.6073 -172.7945 -6.8181 172.001 177.6593 -4.8161 44.5552 -137.9202 -160.7897 20.3191 -19.4658 161.643 179.0036 -1.0864 -0.6519 179.2581 0.1083 -179.9446 179.7482 -0.3046 179.1543 -0.9776 -0.8087 179.0595 -0.1861 179.8658 179.7754 -0.1727 -172.982 67.0841 -55.5663 -50.9225 -170.8564 66.4932 68.4669 -51.467 -174.1174 -67.4002 172.3952 55.1768 170.5777 50.3731 -66.8453 51.1521 -69.0525 173.729 176.0629 -61.268 54.0187 53.3829 176.0521 -68.6613 -63.3709 59.2982 174.5848 -165.3857 77.6517 -49.0197 71.7262 -45.2364 -171.9078 -42.0231 -158.9857 74.3429 179.7058 -0.3405 -0.0333 179.9204 -179.7153 0.2385 -0.0124 179.9413 0.0584 -179.9751 -179.8942 0.0722 0.0322 179.9857 -179.9228 0.0307 179.8732 -0.0928 -0.0393 179.9947 -179.9136 0.1335 -0.0069 -179.9598 179.8106 0.3527 -0.062 -179.5198 -179.6056 0.3137 0.2589 -179.8218 -179.8914 -0.4295 -0.2385 179.2234 179.9861 0.4931 0.3375 -179.1555 -0.1606 179.7754 179.92 -0.1441 -0.135 179.9291 179.3628 -0.5731</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">321</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 33930 NPrTT= 172782 LenC2= 19824 LenP2D= 59919.</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= 400 RedAO= T EigKep= 4.97D-04 NBF= 400</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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 22 out of a maximum of 321</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="311">3.51236 3.03928 3.03370 3.53593 2.78135 2.65523 2.39045 2.91506 2.78563 2.61583 2.77656 2.50563 2.53238 2.66512 2.61992 1.92195 1.91504 2.61719 1.91831 1.91886 2.70121 2.63708 1.93196 2.67063 2.67988 1.93188 2.92510 2.94008 2.93029 2.10207 2.08600 2.89349 2.08580 2.08896 2.08310 2.08878 2.08426 2.09193 2.08520 2.08646 2.09885 2.10120 2.67755 2.67491 2.65167 2.06692 2.66909 2.06691 2.68832 2.67631 2.07486 2.06149 2.68756 2.69447 2.64442 2.65020 2.07185 2.66408 2.06160 2.67287 2.06583 2.06842 1.84166 1.84764 1.70773 2.13652 1.93039 1.94324 2.05489 2.08370 2.06164 2.12374 2.06402 2.00851 2.01456 2.16989 2.09856 2.07255 2.08127 2.12752 2.22616 1.99425 2.06271 2.22030 2.00626 2.05661 1.95793 1.91262 1.88577 1.86701 1.90275 1.93842 1.98326 1.92502 1.88223 1.92410 1.90728 1.83550 1.94677 1.90688 1.93067 1.90836 1.90482 1.86442 1.87759 1.97719 1.91817 1.89037 1.88266 1.91502 1.95985 1.90159 1.91655 1.89283 1.90281 1.88879 2.17512 2.08055 2.02741 1.86070 1.91529 1.91167 1.93971 1.94438 1.89196 2.22879 2.08536 1.96883 2.01401 2.18222 2.08695 2.09369 2.07497 2.11453 2.10321 2.11427 2.06570 2.04189 2.16072 2.08057 2.10790 2.07831 2.09697 2.09405 2.10330 2.08583 2.04377 2.16105 2.07836 2.17486 2.15207 1.95625 2.03478 2.06317 2.18517 2.05684 2.12722 2.09904 2.09867 2.07233 2.11216 2.02080 2.12523 2.13711 2.12651 2.07719 2.07948 -1.58513 1.56790 0.33295 -2.79721 2.76964 -0.36052 -3.12065 -1.01836 1.05665 3.13844 -0.00187 -2.93335 -0.86230 1.25199 0.38488 2.45593 -1.71297 1.90089 -2.21168 -0.21613 -1.42384 0.74678 2.74233 -0.18335 2.97450 3.13915 0.01381 -0.34958 -2.44733 1.73838 0.11840 -3.04640 -0.07264 3.05314 0.11630 -3.00337 3.10613 -0.02056 -0.05539 3.10111 -3.05812 0.06355 0.01937 3.14104 -3.12914 0.01223 0.00014 3.14151 0.00377 -3.13757 -3.12508 0.01676 -3.12193 0.02321 0.01356 -3.12448 0.01531 -3.12654 -3.12003 0.02131 -3.08425 1.11019 -1.03883 -0.95774 -3.04649 1.08768 1.11675 -0.97200 -3.12101 -1.06168 3.12428 1.05842 3.08937 0.99215 -1.07371 1.03650 -1.06073 -3.12658 -3.13545 -1.02357 1.02409 0.97662 3.08850 -1.14702 -1.03248 1.07939 3.12706 -3.08943 1.10722 -1.00465 1.08273 -1.00380 -3.11567 -0.95089 -3.03742 1.13389 -3.13891 0.00029 0.00148 3.14068 3.13822 -0.00122 -0.00205 -3.14149 0.00023 3.13987 -3.13891 0.00073 0.00089 -3.13819 3.14039 0.00131 3.14000 0.00038 -0.00139 -3.14101 -3.14055 -0.00144 0.00082 3.13993 -3.13987 0.01526 -0.00166 -3.12971 -3.14087 -0.00659 0.00434 3.13862 -3.12842 -0.00014 0.00084 3.12912 3.12655 -0.00558 -0.00253 -3.13466 -0.00630 3.13882 -3.14040 0.00472 0.00521 -3.13991 3.13727 -0.00785</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">0.000094 0.000012 0.007843 0.001615</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.677784e-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 1 1 1 3 3 4 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 22 22 23 23 24 24 25 25 26 27 28 28 30 30 31 32 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 5 6 30 20 22 29 14 15 19 14 21 19 21 19 47 48 21 49 50 25 29 55 28 29 57 17 18 16 35 36 20 37 38 39 40 41 42 43 44 45 46 23 24 26 51 27 52 26 27 53 54 31 32 31 33 56 34 58 34 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.8584 1.6083 1.6053 1.871 1.4718 1.4051 1.265 1.5425 1.4741 1.3842 1.4693 1.3259 1.3401 1.4103 1.3864 1.017 1.0134 1.3849 1.0151 1.0154 1.4294 1.3955 1.0224 1.4132 1.4181 1.0223 1.5479 1.5558 1.5507 1.1124 1.1039 1.5311 1.1038 1.1054 1.1023 1.1053 1.1029 1.107 1.1034 1.1041 1.1106 1.1119 1.4169 1.4155 1.4032 1.0938 1.4124 1.0938 1.4226 1.4163 1.098 1.0909 1.4222 1.4258 1.3994 1.4024 1.0964 1.4098 1.091 1.4144 1.0932 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-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 =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">2 2 2 5 5 6 20 14 14 15 14 19 19 19 47 21 21 49 25 25 29 28 28 29 7 7 7 8 8 17 7 7 7 16 16 35 15 15 15 20 20 37 14 14 14 39 39 40 14 14 14 42 42 43 7 7 9 3 3 3 16 16 45 8 8 9 3 3 23 22 22 26 22 22 27 12 12 26 23 23 25 24 24 25 13 13 31 4 4 12 1 1 31 28 28 30 28 28 34 30 30 34 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 1 3 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">5 6 30 6 30 30 22 15 19 19 21 21 47 48 48 49 50 50 29 55 55 29 57 57 8 17 18 17 18 18 16 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 9 10 10 16 45 46 45 46 46 9 11 11 23 24 24 26 51 51 27 52 52 26 27 27 25 53 53 25 54 54 31 32 32 12 13 13 31 33 33 30 56 56 34 58 58 34 59 59 33 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">105.5263 105.8481 97.8512 122.4149 110.5986 111.3442 117.7384 119.3817 118.128 121.6871 118.2657 115.0787 115.4253 124.322 120.24 118.7437 119.25 121.9037 127.5498 114.2611 118.1857 127.2102 114.9499 117.8391 112.1835 109.581 108.0479 106.9743 109.0184 111.0625 113.6295 110.3043 107.8419 110.2378 109.2838 105.1635 111.5422 109.2563 110.6098 109.3484 109.1371 106.8259 107.5759 113.2837 109.9032 108.3127 107.8683 109.7228 112.2907 108.9539 109.8104 108.4517 109.0229 108.2183 124.6236 119.2104 116.1598 106.6116 109.7421 109.5264 111.1368 111.4037 108.4013 127.7007 119.4844 112.8035 115.3923 125.0318 119.5759 119.9588 118.8894 121.1516 120.5027 121.1409 118.3563 116.9924 123.8005 119.2071 120.7732 119.0777 120.149 119.9821 120.5115 119.5062 117.0994 123.8186 119.0817 124.608 123.3013 112.0907 116.5838 118.2122 125.2003 117.8485 121.881 120.266 120.2444 118.7348 121.0194 115.784 121.7665 122.4471 121.8402 119.0123 119.1472</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="143">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">2 2 5 5 6 6 22 22 22 20 20 15 15 15 19 19 19 14 14 14 19 19 19 14 14 15 15 21 21 21 14 14 21 21 19 19 47 47 48 48 49 49 50 50 29 29 55 55 25 25 55 55 29 29 57 57 28 28 57 57 7 7 7 8 8 8 18 18 18 7 7 7 8 8 8 17 17 17 7 7 7 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 3 3 24 24 3 3 23 23 22 22 51 51 22 22 52 52 12 12 27 27 12 12 26 26 13 13 32 32 13 13 31 31 1 1 33 33 1 1 31 31 28 28 58 58 30 30 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">30 30 30 30 30 30 20 20 20 22 22 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 14 14 14 21 21 19 19 21 21 19 19 19 19 21 21 21 21 25 25 25 25 29 29 29 29 28 28 28 28 29 29 29 29 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 31 31 31 31 32 32 32 32 31 31 31 31 33 33 33 33 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">31 33 31 33 31 33 16 45 46 23 24 8 17 18 8 17 18 16 35 36 16 35 36 9 10 9 10 7 17 18 9 11 7 10 8 11 7 9 7 9 8 9 8 9 26 27 26 27 4 13 4 13 31 32 31 32 4 12 4 12 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 20 37 38 20 37 38 20 37 38 3 45 46 3 45 46 3 45 46 26 51 26 51 27 52 27 52 25 53 25 53 25 54 25 54 23 53 23 53 24 54 24 54 30 56 30 56 34 58 34 58 28 56 28 56 34 59 34 59 33 60 33 60 32 60 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">-90.9552 89.7038 18.9519 -160.3891 158.5662 -20.7748 -178.8031 -58.3478 60.5417 179.8129 -0.1225 -168.055 -49.3908 71.7464 22.0314 140.6956 -98.1672 108.9286 -126.7062 -12.3702 -81.5289 42.8363 157.1723 -10.5154 170.4249 179.8159 0.7562 -19.9844 -140.175 99.6486 6.7409 -174.5807 -4.1448 174.9408 6.6744 -172.0776 177.9693 -1.1686 -3.328 177.534 -175.2699 3.5958 1.118 179.9838 -179.2421 0.7543 0.0713 180.0677 0.1574 -179.8242 -179.1324 0.886 -178.8534 1.3464 0.8196 -178.9806 0.8145 -179.2036 -178.8502 1.1316 -176.7362 63.5862 -59.5434 -54.894 -174.5717 62.2987 63.9653 -55.7123 -178.8419 -60.82 179.017 60.6533 177.0153 56.8523 -61.5114 59.3923 -60.7707 -179.1344 -179.6535 -58.6422 58.6778 55.9454 176.9567 -65.7233 -59.1639 61.8474 179.1674 -176.9022 63.5426 -57.4582 62.1402 -57.415 -178.4157 -54.3847 -173.9399 65.0594 -179.8463 0.0146 0.0928 179.9537 179.8106 -0.0771 -0.1222 -180.01 0.0092 179.899 -179.8485 0.0413 0.0489 -179.8117 179.9398 0.0791 179.9142 0.0257 -0.0823 -179.9709 -179.9434 -0.0813 0.053 179.915 -179.9021 0.8699 -0.092 -179.32 -179.956 -0.373 0.2475 179.8305 -179.244 -0.003 0.0453 179.2863 179.135 -0.3189 -0.1437 -179.5976 -0.361 179.8418 -179.9344 0.2685 0.2988 -179.9043 179.7486</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="10.280204"
                                 y3="0.363063"
                                 z3="-0.021315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="10.593064"
                                 y3="0.830951"
                                 z3="-1.499171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.683121"
                                 y3="0.908361"
                                 z3="0.196184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.523571"
                                 y3="-0.951541"
                                 z3="-0.352869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="10.167415"
                                 y3="1.595426"
                                 z3="0.699875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="11.296697"
                                 y3="-0.606387"
                                 z3="0.245792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-7.25032"
                                 y3="-0.557349"
                                 z3="0.067515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-9.556841"
                                 y3="-0.110765"
                                 z3="-0.801014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-9.021878"
                                 y3="0.095968"
                                 z3="1.576721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-6.910897"
                                 y3="-0.426769"
                                 z3="2.471155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-11.253111"
                                 y3="0.315797"
                                 z3="0.786337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.892821"
                                 y3="1.200768"
                                 z3="0.259549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="5.178585"
                                 y3="0.617537"
                                 z3="0.090682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-8.191603"
                                 y3="-0.509802"
                                 z3="-1.158055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.849502"
                                 y3="-0.999915"
                                 z3="-0.122943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.875991"
                                 y3="0.190292"
                                 z3="-0.099821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.627628"
                                 y3="0.522197"
                                 z3="-2.147492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-8.24391"
                                 y3="-1.920599"
                                 z3="-1.769488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.752941"
                                 y3="-0.273172"
                                 z3="1.338645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.428722"
                                 y3="-0.283834"
                                 z3="-0.199495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-9.906447"
                                 y3="0.095938"
                                 z3="0.458227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.306692"
                                 y3="0.848475"
                                 z3="0.167848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.702422"
                                 y3="2.070562"
                                 z3="0.535318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.542504"
                                 y3="-0.271763"
                                 z3="-0.173007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.465454"
                                 y3="1.03069"
                                 z3="0.214643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.681383"
                                 y3="2.157967"
                                 z3="0.558257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.851974"
                                 y3="-0.176348"
                                 z3="-0.148692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.318333"
                                 y3="-0.211358"
                                 z3="-0.143281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.825471"
                                 y3="0.183437"
                                 z3="-0.030419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.733116"
                                 y3="-0.38126"
                                 z3="-0.208761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.586531"
                                 y3="0.38619"
                                 z3="0.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.219673"
                                 y3="-1.571949"
                                 z3="-0.504916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="8.642773"
                                 y3="-1.727542"
                                 z3="-0.560156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="7.378944"
                                 y3="-2.315898"
                                 z3="-0.70783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.579259"
                                 y3="-1.749051"
                                 z3="0.658306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.772328"
                                 y3="-1.533875"
                                 z3="-1.099229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.105214"
                                 y3="0.898132"
                                 z3="-0.923609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.998734"
                                 y3="0.798507"
                                 z3="0.820643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.343369"
                                 y3="0.668579"
                                 z3="-2.971199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.675992"
                                 y3="0.214184"
                                 z3="-2.584584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.495067"
                                 y3="1.502992"
                                 z3="-1.676291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.294826"
                                 y3="-2.228986"
                                 z3="-2.212252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.01004"
                                 y3="-1.94984"
                                 z3="-2.559452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.541896"
                                 y3="-2.670693"
                                 z3="-1.026391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.13817"
                                 y3="-0.564276"
                                 z3="-1.225812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.188243"
                                 y3="-1.095648"
                                 z3="0.508571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.35177"
                                 y3="-0.160434"
                                 z3="3.352544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.968664"
                                 y3="-0.063317"
                                 z3="2.391278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-11.437483"
                                 y3="0.755934"
                                 z3="1.677671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-11.860503"
                                 y3="0.60647"
                                 z3="0.031768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.331265"
                                 y3="2.921468"
                                 z3="0.792994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.002584"
                                 y3="-1.214184"
                                 z3="-0.455415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.15302"
                                 y3="3.098052"
                                 z3="0.841345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.45523"
                                 y3="-1.05318"
                                 z3="-0.415253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.214683"
                                 y3="2.130569"
                                 z3="0.527676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.67857"
                                 y3="1.438684"
                                 z3="0.292371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.380081"
                                 y3="1.581472"
                                 z3="0.361025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.233831"
                                 y3="-2.043982"
                                 z3="-0.624933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="9.544891"
                                 y3="-2.328635"
                                 z3="-0.712983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.301524"
                                 y3="-3.369507"
                                 z3="-0.984014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a50" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a55" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a57" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                           <bond atomRefs2="a34 a60" order="S"/>
                        </bondArray>
                        <formula concise="C21H26FN7O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">465.33260319999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26FN7O4S/c1-21(2)28-18(23)27-19(24)29(21)11-4-12-33-16-9-7-14(8-10-16)25-20(30)26-15-5-3-6-17(13-15)34(22,31)32/h3,5-10,13,25-26H,4,11-12,23-24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,34,16,32,33,26,27,23,24,15,20,31,25,28,22,30,21,19,29,14,2,11,10,12,13,9,8,7,4,5,6,3,1/E:(1,2)(7,8)(9,10)(31,32)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,28.2,30.1,31.1,32.1/rA:60SFOO1O1O1NN2N2NNNNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;;;;;s7s8;s7;s15;s14;s14;s7s9s10;s3s16;s8s9s11;s3;s22;s22;s12;s23s25;s24s25;s13;s4s12s13;s1;s28s30;s28;s30;s32s33;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s10;s10;s11;s11;s23;s24;s26;s27;s12;s31;s13;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5418501 0.0191505 0.0189391</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                                 x3="-1.296821"
                                 y3="0.992094"
                                 z3="0.313574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.572079"
                                 y3="2.177311"
                                 z3="0.592074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.596706"
                                 y3="-0.197988"
                                 z3="0.001902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.540822"
                                 y3="0.974031"
                                 z3="0.241121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.830613"
                                 y3="2.165825"
                                 z3="0.555721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.815148"
                                 y3="-0.210299"
                                 z3="-0.035507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.384651"
                                 y3="-0.2861"
                                 z3="-0.227092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.87386"
                                 y3="0.033816"
                                 z3="-0.066834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.798976"
                                 y3="-0.368345"
                                 z3="-0.293737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.634624"
                                 y3="0.369546"
                                 z3="-0.052926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.369518"
                                 y3="-1.65165"
                                 z3="-0.637021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="8.836246"
                                 y3="-1.711137"
                                 z3="-0.696634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="7.579685"
                                 y3="-2.339494"
                                 z3="-0.860214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.682975"
                                 y3="-1.677891"
                                 z3="0.714502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.742565"
                                 y3="-1.311332"
                                 z3="-1.006077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.182739"
                                 y3="1.104457"
                                 z3="-0.567361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.139667"
                                 y3="0.804722"
                                 z3="1.18046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.150731"
                                 y3="0.302462"
                                 z3="-3.198942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.523805"
                                 y3="-0.175303"
                                 z3="-2.626773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.318636"
                                 y3="1.316851"
                                 z3="-1.99217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.479535"
                                 y3="-2.519323"
                                 z3="-1.852632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.059437"
                                 y3="-2.020503"
                                 z3="-2.539121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.961852"
                                 y3="-2.54175"
                                 z3="-0.831161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.263383"
                                 y3="-0.463608"
                                 z3="-0.928759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.252223"
                                 y3="-0.882919"
                                 z3="0.824414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.800255"
                                 y3="-0.426604"
                                 z3="3.322491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.305431"
                                 y3="-0.853147"
                                 z3="2.496107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-11.550558"
                                 y3="0.897219"
                                 z3="1.406782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-11.819413"
                                 y3="0.988182"
                                 z3="-0.345456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.124425"
                                 y3="3.090666"
                                 z3="0.830813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.130294"
                                 y3="-1.127304"
                                 z3="-0.217076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.377617"
                                 y3="3.092864"
                                 z3="0.772285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.354792"
                                 y3="-1.126655"
                                 z3="-0.278689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.33909"
                                 y3="1.980517"
                                 z3="0.44756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.700004"
                                 y3="1.414809"
                                 z3="0.271413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.387045"
                                 y3="1.445485"
                                 z3="0.290264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.407596"
                                 y3="-2.149852"
                                 z3="-0.766188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="9.780602"
                                 y3="-2.236059"
                                 z3="-0.863097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.544574"
                                 y3="-3.388142"
                                 z3="-1.17193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a50" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a55" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a57" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                           <bond atomRefs2="a34 a60" order="S"/>
                        </bondArray>
                        <formula concise="C21H26FN7O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">465.33260319999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26FN7O4S/c1-21(2)28-18(23)27-19(24)29(21)11-4-12-33-16-9-7-14(8-10-16)25-20(30)26-15-5-3-6-17(13-15)34(22,31)32/h3,5-10,13,25-26H,4,11-12,23-24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,34,16,32,33,26,27,23,24,15,20,31,25,28,22,30,21,19,29,14,2,11,10,12,13,9,8,7,4,5,6,3,1/E:(1,2)(7,8)(9,10)(31,32)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,28.2,30.1,31.1,32.1/rA:60SFOO1O1O1NN2N2NNNNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;;;;;s7s8;s7;s15;s14;s14;s7s9s10;s3s16;s8s9s11;s3;s22;s22;s12;s23s25;s24s25;s13;s4s12s13;s1;s28s30;s28;s30;s32s33;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s10;s10;s11;s11;s23;s24;s26;s27;s12;s31;s13;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5014934 0.0186498 0.0184362</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= 326 326 326 326 326 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 33930 NPrTT= 172782 LenC2= 19591 LenP2D= 59151.</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= 400 RedAO= T EigKep= 5.19D-04 NBF= 400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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= 324 324 324 324 324 MxSgAt= 60 MxSgA2= 60.</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">-1994.59772590672</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1993.94292517007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.654800736652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1994.97513900235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.032213832279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.38132175182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.406182749473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.49830022069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116978468874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58010264535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081802424659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58450291667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004400271323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58634432589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001841409216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58655674218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212416290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58658062526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023883082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58640345414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000177171121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58641898997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015535828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58640867283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010317142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58642540257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016729739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58642584010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000437530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58642586823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58642586861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58642586867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.58642586861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000057</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">-1995.58642587</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">1.989365599291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.128067504290e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.993436978217e+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=      503470 IEndB=      503470 NGot=   939524096 MDV=   939197667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939197667 LenY=   939037226</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">-1.35190977e+00 4.07497326e-01 1.21605997e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">16 9 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.093565277 -0.045474128 -0.006083749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023570003 0.040374924 -0.136170641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009163360 0.001728997 -0.000408352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016195184 -0.058406029 -0.016566646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016477144 0.167708659 0.105750950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.140714640 -0.136928001 0.043673895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000091471 -0.004398353 0.013027919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008883770 -0.000311691 -0.000269315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006098364 -0.004227132 0.001795088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005329735 0.006923540 -0.012652492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013540594 0.005886139 -0.002233140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000556148 -0.010042615 -0.002761332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001813675 -0.007026607 -0.001910617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000550475 0.004854903 0.011830434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007181887 -0.002597654 -0.001268315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002122498 -0.001827627 -0.004165397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005420077 0.004678618 -0.007128854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008026054 -0.004364811 -0.004639774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006501174 -0.000415273 -0.003195684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002481546 0.013613357 0.004166090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011883525 -0.004202000 0.001263369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316185 0.011918023 0.003750740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000192746 -0.000528471 -0.000147041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003133353 -0.001118517 -0.000396302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018627080 0.006889091 0.001932800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005369365 0.000743181 0.000199319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006853313 -0.014527861 -0.004519008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014416975 0.014026263 0.004340037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016122161 0.065958440 0.018660136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050435159 -0.020906430 -0.005483063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001804590 0.008840012 0.001679872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015131042 -0.009320859 -0.002865682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013900491 -0.015176394 -0.004712222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005242630 -0.004549951 -0.000778906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001632120 0.003947538 -0.001256166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000829424 0.004634461 0.006459427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001541255 -0.004478930 0.001269812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002766937 -0.004256552 -0.000005829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002178823 -0.002397869 -0.001256218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008181091 -0.003900508 -0.003010257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000126044 0.003116716 0.005026347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007294333 -0.002071631 -0.004253452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000710444 0.003006619 -0.001937201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000712661 -0.000718969 0.005525290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001332235 -0.004522416 -0.003006383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002065035 -0.005775004 0.000343724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007684517 -0.002190474 -0.001015182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011067993 -0.002527551 -0.002152627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651655 -0.000482502 0.010330041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004122615 -0.003291714 -0.009200434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002572065 0.001409974 0.000411069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002498836 -0.004138515 -0.001178134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003451890 0.004245725 0.001242478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001851574 0.005764240 0.001796015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001779629 0.000455622 0.000154411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000618765 0.001183213 0.000462497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001179344 0.000430525 0.000044632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005854370 0.004876413 0.001370134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001202764 0.001157085 0.000455734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000226559 -0.001269240 -0.000333850</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.167708659</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026741496</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69773831893</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69782099203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082673100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69781211996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008872066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69797416513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162045162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69799362317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019458048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69797693216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016691019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69799407915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017146991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69799510078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001021632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69799511759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69799512152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69799512195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69799512194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69799512200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1995.69799512</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.987158822508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.115816875337e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.934047053533e+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=      503470 IEndB=      503470 NGot=   939524096 MDV=   939197667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939197667 LenY=   939037226</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">
                  <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="400">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string" dictRef="x:label" size="400">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="400">-88.341925 -24.258558 -18.812779 -18.812133 -18.804624 -18.765783 -14.078404 -14.071130 -14.028984 -14.021157 -13.986704 -13.961187 -13.944265 -10.066906 -10.008881 -10.002587 -9.992930 -9.977195 -9.973325 -9.973085 -9.972413 -9.971432 -9.961073 -9.957148 -9.953417 -9.948968 -9.940196 -9.930711 -9.922948 -9.922547 -9.919433 -9.917018 -9.880128 -9.879377 -7.932646 -5.952538 -5.951059 -5.949713 -1.061192 -0.998067 -0.997695 -0.980970 -0.930990 -0.923456 -0.907276 -0.887449 -0.858149 -0.834676 -0.826706 -0.791292 -0.782345 -0.771739 -0.744551 -0.736143 -0.726928 -0.699313 -0.691498 -0.680955 -0.663336 -0.648351 -0.623082 -0.617750 -0.600417 -0.596366 -0.584113 -0.567627 -0.556101 -0.555427 -0.550757 -0.534518 -0.527552 -0.517901 -0.505702 -0.493669 -0.489948 -0.478097 -0.471440 -0.461971 -0.458584 -0.456465 -0.454525 -0.451716 -0.435510 -0.433126 -0.432795 -0.429666 -0.426996 -0.416999 -0.406272 -0.400765 -0.398124 -0.390922 -0.389786 -0.387229 -0.384745 -0.377272 -0.370832 -0.369307 -0.359878 -0.359359 -0.355464 -0.346931 -0.336631 -0.335007 -0.334129 -0.328931 -0.328744 -0.324971 -0.319065 -0.313049 -0.311045 -0.307732 -0.303507 -0.300064 -0.296164 -0.289605 -0.283885 -0.277103 -0.273555 -0.263081 -0.245570 -0.245038 -0.238107 -0.235164 -0.218628 -0.194717 -0.189504 -0.176201 -0.159484 -0.154455 -0.106931 -0.082245 -0.062701 -0.056454 -0.042404 -0.018181 -0.017592 -0.006001 -0.004520 -0.001576 0.023769 0.034978 0.051382 0.064166 0.065967 0.068521 0.069594 0.077472 0.081792 0.086687 0.091184 0.091919 0.094196 0.101940 0.116786 0.118436 0.122098 0.123891 0.124618 0.125952 0.126883 0.129816 0.135141 0.138176 0.141412 0.145153 0.148522 0.153163 0.155577 0.165581 0.166999 0.175154 0.178311 0.183029 0.186011 0.189905 0.194213 0.198040 0.200399 0.204287 0.209113 0.214538 0.218881 0.224294 0.231150 0.237485 0.238830 0.244924 0.247821 0.250124 0.255334 0.257319 0.261844 0.264364 0.269792 0.274747 0.280096 0.282552 0.284805 0.288159 0.294018 0.295015 0.295929 0.304876 0.308531 0.310645 0.315160 0.319048 0.321988 0.325765 0.330302 0.334314 0.337993 0.340584 0.343782 0.346301 0.349480 0.354493 0.361982 0.369225 0.369824 0.373785 0.377025 0.380116 0.380471 0.382816 0.387219 0.391129 0.392063 0.393702 0.400248 0.406532 0.407993 0.413237 0.418849 0.420298 0.422562 0.426060 0.433498 0.435270 0.446093 0.450933 0.453623 0.461176 0.470754 0.477577 0.481238 0.484699 0.491194 0.499472 0.503292 0.507089 0.510529 0.516897 0.519486 0.531598 0.542840 0.550077 0.562308 0.567181 0.573960 0.576571 0.583204 0.591003 0.594677 0.602453 0.605026 0.612316 0.613784 0.620996 0.627107 0.641369 0.642487 0.650706 0.655253 0.674957 0.690882 0.700524 0.705452 0.710159 0.725533 0.738539 0.745710 0.751657 0.759015 0.760535 0.765390 0.774863 0.780151 0.781887 0.801554 0.818963 0.823420 0.828901 0.835927 0.840493 0.850666 0.869607 0.874092 0.884179 0.891201 0.900111 0.905163 0.910906 0.913107 0.917725 0.924154 0.932070 0.942621 0.950441 0.955631 0.960456 0.963549 0.973521 0.978114 0.984419 0.990475 0.996936 1.010105 1.014479 1.020011 1.027984 1.031799 1.051504 1.062000 1.070759 1.073750 1.093960 1.105297 1.106961 1.129063 1.139585 1.151506 1.156460 1.157630 1.167881 1.174142 1.186583 1.202554 1.210476 1.244989 1.263141 1.277887 1.293234 1.302483 1.315166 1.346886 1.354765 1.361517 1.374261 1.379948 1.397900 1.429502 1.464736 1.473614 1.494106 1.498676 1.507822 1.573949 1.709298 1.726170 1.803870 4.973178 5.025187 5.063237 7.256822 22.238201 22.289180 22.380581 22.403685 22.470447 22.483459 22.507348 22.521839 22.529048 22.539669 22.557997 22.579121 22.605569 22.609839 22.638867 22.645453 22.652109 22.663911 22.701606 22.734754 22.764609 31.441154 31.459901 31.486558 31.496421 31.531948 31.582036 31.594148 41.391871 41.399653 41.528047 41.554426 52.850426 191.484413</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="400">121.098304 37.171938 29.117788 29.117898 29.115994 29.117279 22.044943 22.044942 22.046424 22.045944 22.046269 22.045955 22.046305 15.959666 15.959115 15.957177 15.952867 15.956727 15.958791 15.958854 15.962789 15.957022 15.953256 15.958528 15.954636 15.955502 15.954278 15.954844 15.954390 15.954547 15.954130 15.955926 15.955346 15.955786 18.407583 17.469242 17.476873 17.477220 3.337116 3.136487 2.379367 2.524095 2.881734 1.796180 2.210304 1.933474 1.891963 1.893281 1.626864 1.593966 1.896764 2.002788 1.871730 1.642944 1.674939 1.607414 1.792421 1.628685 2.464791 1.710839 1.797079 1.350739 1.603500 1.490402 1.758065 1.710329 1.515209 1.532242 1.765948 1.514060 1.700550 1.360392 1.280906 1.602318 1.552150 1.770028 2.185254 1.489500 1.940581 1.067359 1.771339 1.510612 1.535985 1.492130 1.533404 1.744198 1.506596 1.307782 1.279789 1.680597 1.597495 1.206298 1.725784 1.161628 1.166208 1.482191 1.598830 1.581291 1.282094 1.406614 1.326037 1.286152 1.159661 1.469898 1.347041 1.349191 2.908123 2.006762 2.184579 1.586472 2.067057 1.400224 1.671639 1.302890 2.050136 2.178428 2.371366 2.509359 1.388120 1.857458 1.241508 2.340533 1.925978 1.624606 1.764742 1.772237 1.785579 1.870584 1.802350 3.521082 2.524253 1.622778 2.281738 1.383385 1.908289 1.952922 2.774598 1.698345 2.049209 2.945168 1.718543 1.524309 1.415416 1.839544 1.332282 1.986120 1.594598 1.308864 1.463424 1.499426 1.499458 1.813256 1.359665 1.883593 1.407650 1.456435 1.506572 1.375954 1.340214 1.380287 1.652389 1.745177 1.354916 1.546631 1.223347 1.443369 1.420000 1.487792 1.326711 1.342130 1.782868 1.653058 1.482505 1.283426 1.335578 1.642974 1.363048 1.607972 1.358901 1.655508 1.819918 1.393535 1.498058 1.195851 1.551479 1.672595 1.868796 1.233702 1.546706 1.480231 1.396093 1.244464 1.550881 1.620820 2.081917 1.565145 1.333264 1.709913 1.767934 1.433366 1.537851 1.439998 1.586495 1.469176 1.631472 1.604146 1.577187 1.727641 1.610068 1.778496 1.542785 1.563130 1.905108 2.108181 1.754344 1.575239 1.634507 1.957278 1.648220 1.693929 1.735128 1.676500 2.124852 2.204479 2.000563 2.288139 2.051802 2.345923 2.080290 2.136878 1.833387 2.160787 1.805056 2.558500 2.348708 1.672460 2.314266 1.846701 2.337541 1.594001 2.187404 2.131665 2.073878 2.162540 2.151891 2.130786 3.068477 2.400679 2.440197 2.258236 2.694455 2.139557 2.743435 2.689053 2.196582 2.124603 2.285857 2.382293 2.317997 2.407556 2.813377 2.355147 2.555195 2.212909 2.527775 2.955520 2.592850 2.128266 2.245846 2.149931 2.315813 2.415145 2.048265 2.446671 2.239001 2.737352 2.290290 2.566049 2.211622 2.266410 2.271768 2.479097 2.632907 2.644739 2.447892 2.513118 2.561765 2.905198 2.666120 2.752758 2.625088 2.657504 2.759934 2.678006 2.579495 2.875710 2.809110 2.861718 2.848425 2.653155 2.815520 3.106792 3.190859 2.795993 3.007234 2.974657 3.050712 2.888136 2.899668 3.104773 3.080965 3.018248 2.902498 2.899591 3.033066 2.967816 3.035969 2.905234 2.997774 2.763829 2.626579 3.002924 2.630000 2.977607 2.924956 2.710885 2.801799 2.877680 2.693868 2.826949 2.700196 2.656736 2.682808 2.728344 2.640239 2.580411 2.949712 2.707859 2.755173 2.681342 2.898644 2.810843 2.789333 3.000588 2.852444 2.863650 3.637630 4.998818 3.500466 3.576685 3.486979 4.269566 3.151545 3.761545 3.657902 3.545002 3.704763 3.849385 3.748762 5.026133 5.663892 5.334273 13.792347 13.872657 13.883234 29.694784 57.409107 57.408617 57.394049 57.396420 57.400529 57.407413 57.408148 57.406870 57.406998 57.411122 57.407971 57.403639 57.394545 57.392542 57.379579 57.392726 57.397768 57.383434 57.397456 57.383716 57.383871 80.071510 80.071165 80.072617 80.071939 80.073195 80.072276 80.069693 105.854469 105.854392 105.845845 105.841374 135.458356 495.285579</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.987158822508D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14883.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T19:06:57.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="400">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="400">0.74093 1.22755 0.97470 1.00630 1.18595 0.27832 1.80178 1.80143 1.79704 0.20719 0.20685 0.20810 0.78108 0.77389 0.71599 0.39774 0.25158 0.39767 1.13100 0.86130 1.01604 0.95642 1.38592 1.37678 1.17218 0.51680 0.50300 0.40783 1.13230 0.85935 0.94344 0.90156 1.01818 1.13830 1.29195 0.20802 0.31567 0.44718 1.13240 0.85929 0.96643 0.84235 1.29408 1.06746 1.06954 0.42311 0.22594 0.38417 1.13253 0.85901 0.96263 1.00614 1.25174 1.01713 1.14903 0.45863 0.29940 0.39829 1.13253 0.85899 0.96413 1.00597 1.10283 1.11230 1.20088 0.34527 0.36370 0.43452 1.15919 0.83110 0.81429 0.71644 0.94872 1.16914 0.94884 0.14070 0.40061 0.06702 1.15961 0.83052 0.86524 0.73678 0.96456 0.97247 1.02499 0.11384 0.29638 0.13040 1.15964 0.83049 0.87107 0.72934 0.90881 0.98158 1.07030 -0.00893 0.34831 0.27759 1.15922 0.83113 0.83272 0.76811 0.97551 1.18870 0.94775 0.15340 0.54466 0.19989 1.15918 0.83121 0.83224 0.74285 0.96349 1.16668 0.99672 0.21147 0.51170 0.16272 1.15910 0.83118 0.81649 0.75833 0.96007 0.98511 1.17777 0.18130 0.17320 0.47415 1.15910 0.83118 0.81594 0.76239 0.95220 0.98741 1.18222 0.15264 0.20958 0.47794 1.17457 0.81391 0.75109 0.46864 0.78269 0.90603 0.79555 0.03125 0.06427 -0.01019 1.17430 0.81424 0.72754 0.65867 0.77860 0.89847 0.96038 0.03778 0.12445 0.21660 1.17426 0.81409 0.72395 0.64050 0.85294 0.88587 0.93432 0.03820 0.12534 0.22458 1.17424 0.81421 0.73075 0.67017 0.91952 0.89696 0.90549 0.20477 0.18486 0.20516 1.17424 0.81422 0.73015 0.67276 0.92585 0.87117 0.92461 0.20605 0.14141 0.23692 1.17446 0.81443 0.78129 0.20858 0.89003 0.79556 0.82723 0.01328 0.17336 0.11528 1.17439 0.81412 0.74581 0.63246 0.85616 0.79076 0.94955 0.06667 0.08060 0.20577 1.17445 0.81442 0.77900 0.26998 0.84373 0.79511 0.88102 0.04604 0.20037 0.26807 1.17440 0.81401 0.77728 0.27274 0.77296 0.95477 0.83377 -0.03932 -0.09492 0.16903 1.17432 0.81408 0.74992 0.54072 0.93000 0.91395 0.79707 0.06674 0.15774 0.23100 1.17427 0.81407 0.74464 0.53674 0.92787 0.91727 0.81496 0.02089 0.14942 0.27133 1.17435 0.81409 0.76217 0.30830 0.79344 0.94610 0.84620 -0.09639 -0.18696 0.16684 1.17432 0.81409 0.74786 0.53740 0.93036 0.90870 0.80355 0.13791 0.13305 0.25154 1.17431 0.81400 0.74765 0.57079 0.93249 0.92626 0.78146 0.01475 0.13021 0.22188 1.17439 0.81406 0.76782 0.29043 0.85687 0.90814 0.80932 -0.12816 -0.19127 0.16733 1.17441 0.81434 0.79061 0.11954 0.85027 0.86365 0.80344 0.10549 0.04897 0.13377 1.17418 0.81390 0.75012 0.54762 0.86580 0.94220 0.88397 -0.08670 -0.00085 0.24448 1.17427 0.81401 0.74219 0.59401 0.90456 0.94095 0.80258 0.03349 0.23976 0.22708 1.17435 0.81403 0.75588 0.55935 0.98257 0.89226 0.75581 0.10134 0.07012 0.20747 1.17434 0.81406 0.75161 0.54398 0.95825 0.90060 0.77123 0.12700 0.00558 0.19618 1.17439 0.81407 0.75635 0.53581 0.91645 0.94256 0.76062 -0.08610 0.15045 0.22881 0.50893 0.25414 0.51120 0.27787 0.51095 0.23221 0.51237 0.27196 0.50791 0.24598 0.51885 0.28441 0.51292 0.25402 0.51899 0.29030 0.50750 0.24322 0.51163 0.24895 0.51657 0.26395 0.51679 0.26985 0.49019 0.18279 0.50353 0.20121 0.49788 0.19611 0.49848 0.19796 0.51364 0.22753 0.51915 0.22699 0.51911 0.25390 0.50254 0.19260 0.49848 0.20734 0.50865 0.21628 0.49718 0.20194 0.49873 0.17877 0.50851 0.21130 0.51459 0.23839</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">S F O O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">1.245935 -0.327261 -0.255957 -0.264758 -0.534531 -0.521127 -0.196061 -0.094800 -0.168204 -0.601095 -0.578260 -0.516706 -0.530599 0.222200 -0.391030 -0.414043 -0.706144 -0.697392 0.206507 -0.316281 -0.072199 0.365275 -0.375553 -0.371467 0.471861 -0.438779 -0.313808 0.531062 0.295515 -0.134723 -0.472898 -0.313184 -0.242845 -0.193401 0.236926 0.210932 0.256838 0.215673 0.246114 0.196744 0.233054 0.190707 0.249287 0.239418 0.219483 0.213359 0.327017 0.295260 0.306012 0.303564 0.258836 0.253865 0.226993 0.304857 0.294179 0.275066 0.300878 0.322497 0.280181 0.247014</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="400">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
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                               delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="400">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">S F O O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">1.083009 -0.345368 -0.260434 -0.285596 -0.486103 -0.475029 -0.185358 -0.098877 -0.186262 -0.644691 -0.615082 -0.498187 -0.514327 0.185387 -0.398506 -0.418105 -0.693540 -0.668459 0.266651 -0.292743 -0.044025 0.351802 -0.361762 -0.338855 0.480166 -0.434981 -0.334381 0.517917 0.280918 -0.046430 -0.457000 -0.326448 -0.264195 -0.185991 0.201175 0.221228 0.250240 0.233712 0.245224 0.182126 0.232215 0.189475 0.237395 0.234026 0.209717 0.197784 0.340560 0.322898 0.319826 0.315378 0.255888 0.247939 0.219902 0.303017 0.294799 0.278943 0.303576 0.321809 0.288760 0.247274</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.67003012e+00 -5.22005854e-01 8.32012885e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2448 -1.3268 2.1148</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9245</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-346.2636 -196.8720 -209.3537</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.7146 -6.1745 5.9061</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-95.4338 53.9578 41.4761 -9.7146 -6.1745 5.9061</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1412.7408 -22.1801 71.8467 -12.3981 -192.8640 126.7290 -139.6964 -22.0175 7.7272 29.0253</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-86492.2521 -1624.7682 -1227.3870 -3833.3230 -188.1604 -495.5707 -135.5288 305.1006 -207.7421 -11275.9857 -11551.1228 -525.7865 333.2797 61.8535 -140.2267</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1995.6979951</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.688E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.081E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-70.9527228,40.1162915,30.8364313,-7.2225356,-4.5906142,4.3910253</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H26F1N7O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6700301 -0.5220059 0.8320129</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="10.42362357"
                        y3="0.52225247"
                        z3="-0.03283816">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000036900 -0.000008759 -0.000027859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001232 0.000019421 -0.000037998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002822 0.000012206 -0.000008046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010883 0.000092288 0.000019986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002721 0.000042850 0.000039403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000043788 -0.000044679 0.000021831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000034736 -0.000001602 -0.000005033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000026214 0.000023530 0.000005720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014623 -0.000007909 -0.000005613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017332 0.000003252 -0.000007370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000276 -0.000013258 -0.000002190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000018178 0.000030481 -0.000010455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000059056 0.000015422 0.000000928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000020316 -0.000014400 0.000004324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016608 0.000012339 0.000015976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000045474 -0.000024134 0.000003507</array>
                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000055058 0.000008873 -0.000018322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012302 -0.000008818 0.000007346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000041905 0.000000299 -0.000027705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000041497 -0.000002007 0.000000705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000037611 0.000006798 -0.000013300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005089 0.000003762 0.000008022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000015677 -0.000015852 0.000013582</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000015334 -0.000019516 0.000002639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005743 -0.000005199 0.000005911</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002900 0.000002166 0.000010869</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002385 0.000004817 0.000001771</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000003453 -0.000007919 -0.000010256</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H26FN7O4S/c1-21(2)28-18(23)27-19(24)29(21)11-4-12-33-16-9-7-14(8-10-16)25-20(30)26-15-5-3-6-17(13-15)34(22,31)32/h3,5-10,13,25-26H,4,11-12,23-24H2,1-2H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280535</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H26FN7O4S)]</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>
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            </parameterList>
            <molecule cmlx:templateRef="mol"
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                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-1.76319"/>
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                        z3="0.22513"/>
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                        z3="0.01827"/>
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                        x3="-5.92236"
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                        z3="0.19454"/>
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                        id="a17"
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                        y3="0.27724"
                        z3="-2.32091"/>
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                        id="a18"
                        x3="-8.43106"
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                        x3="-7.99545"
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                        z3="1.29108"/>
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                        id="a20"
                        x3="-3.49948"
                        y3="-0.08654"
                        z3="0.0889"/>
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                        x3="-9.96736"
                        y3="0.2442"
                        z3="0.23733"/>
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                        id="a22"
                        x3="-1.29682"
                        y3="0.99209"
                        z3="0.31357"/>
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                        id="a23"
                        x3="-0.57208"
                        y3="2.17731"
                        z3="0.59207"/>
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                        id="a24"
                        x3="-0.59671"
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                        z3="0.0019"/>
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                        id="a25"
                        x3="1.54082"
                        y3="0.97403"
                        z3="0.24112"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.83061"
                        y3="2.16582"
                        z3="0.55572"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.81515"
                        y3="-0.2103"
                        z3="-0.03551"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.38465"
                        y3="-0.2861"
                        z3="-0.22709"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.87386"
                        y3="0.03382"
                        z3="-0.06683"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.79898"
                        y3="-0.36835"
                        z3="-0.29374"/>
                  <atom elementType="C"
                        id="a31"
                        x3="7.63462"
                        y3="0.36955"
                        z3="-0.05293"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.36952"
                        y3="-1.65165"
                        z3="-0.63702"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.83625"
                        y3="-1.71114"
                        z3="-0.69663"/>
                  <atom elementType="C"
                        id="a34"
                        x3="7.57969"
                        y3="-2.33949"
                        z3="-0.86021"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.68297"
                        y3="-1.67789"
                        z3="0.7145"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.74256"
                        y3="-1.31133"
                        z3="-1.00608"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.18274"
                        y3="1.10446"
                        z3="-0.56736"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.13967"
                        y3="0.80472"
                        z3="1.18046"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.15073"
                        y3="0.30246"
                        z3="-3.19894"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.52381"
                        y3="-0.1753"
                        z3="-2.62677"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.31864"
                        y3="1.31685"
                        z3="-1.99217"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.47954"
                        y3="-2.51932"
                        z3="-1.85263"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-9.05944"
                        y3="-2.0205"
                        z3="-2.53912"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.96185"
                        y3="-2.54175"
                        z3="-0.83116"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.26338"
                        y3="-0.46361"
                        z3="-0.92876"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.25222"
                        y3="-0.88292"
                        z3="0.82441"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.80025"
                        y3="-0.4266"
                        z3="3.32249"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.30543"
                        y3="-0.85315"
                        z3="2.49611"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-11.55056"
                        y3="0.89722"
                        z3="1.40678"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-11.81941"
                        y3="0.98818"
                        z3="-0.34546"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.12443"
                        y3="3.09067"
                        z3="0.83081"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.13029"
                        y3="-1.1273"
                        z3="-0.21708"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.37762"
                        y3="3.09286"
                        z3="0.77229"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.35479"
                        y3="-1.12665"
                        z3="-0.27869"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.33909"
                        y3="1.98052"
                        z3="0.44756"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.7000"
                        y3="1.41481"
                        z3="0.27141"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.38705"
                        y3="1.44549"
                        z3="0.29026"/>
                  <atom elementType="H"
                        id="a58"
                        x3="5.4076"
                        y3="-2.14985"
                        z3="-0.76619"/>
                  <atom elementType="H"
                        id="a59"
                        x3="9.7806"
                        y3="-2.23606"
                        z3="-0.8631"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.54457"
                        y3="-3.38814"
                        z3="-1.17193"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a50" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a55" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a57" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
               </bondArray>
               <formula concise="C21H26FN7O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">465.33260319999965</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/C21H26FN7O4S/c1-21(2)28-18(23)27-19(24)29(21)11-4-12-33-16-9-7-14(8-10-16)25-20(30)26-15-5-3-6-17(13-15)34(22,31)32/h3,5-10,13,25-26H,4,11-12,23-24H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,34,16,32,33,26,27,23,24,15,20,31,25,28,22,30,21,19,29,14,2,11,10,12,13,9,8,7,4,5,6,3,1/E:(1,2)(7,8)(9,10)(31,32)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,28.2,30.1,31.1,32.1/rA:60SFOO1O1O1NN2N2NNNNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;;;;;s7s8;s7;s15;s14;s14;s7s9s10;s3s16;s8s9s11;s3;s22;s22;s12;s23s25;s24s25;s13;s4s12s13;s1;s28s30;s28;s30;s32s33;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s10;s10;s11;s11;s23;s24;s26;s27;s12;s31;s13;s32;s33;s34;/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-21069.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=000280535-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">000280535</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">32 19 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 1 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000235 0.000052 0.066128 0.022299</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.066867e-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">3241.2648528895</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">932</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">129</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C21H26FN7O4S</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="S"
                                 id="a1"
                                 x3="10.126518"
                                 y3="-0.402148"
                                 z3="0.017236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="10.37954"
                                 y3="-0.08168"
                                 z3="1.830251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.989695"
                                 y3="-1.142075"
                                 z3="0.219362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.23919"
                                 y3="1.199608"
                                 z3="-0.400449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="9.916739"
                                 y3="-1.991304"
                                 z3="-0.113881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="11.313355"
                                 y3="0.374134"
                                 z3="-0.734987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-7.657398"
                                 y3="0.403316"
                                 z3="-0.252286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-9.797629"
                                 y3="0.395106"
                                 z3="1.039607">
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.042198"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.461779"
                                 y3="-0.664206"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.449744"
                                 y3="-1.288249"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.396821"
                                 y3="1.35154"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.784704"
                                 y3="1.477963"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.57234"
                                 y3="-0.131898"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.779285"
                                 y3="3.108173"
                                 z3="0.3991">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.34234"
                                 y3="3.021409"
                                 z3="1.274032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.277707"
                                 y3="2.608782"
                                 z3="-0.464907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.555014"
                                 y3="0.875307"
                                 z3="0.558124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.576337"
                                 y3="0.351702"
                                 z3="-1.166678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.157735"
                                 y3="-1.312506"
                                 z3="-3.003635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.655024"
                                 y3="-0.52414"
                                 z3="-2.534931">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-11.861933"
                                 y3="-1.494538"
                                 z3="-0.609265">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-12.102025"
                                 y3="-0.688509"
                                 z3="0.953926">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.403601"
                                 y3="-3.07695"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.441159"
                                 y3="1.092692"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
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                                 y3="-3.044545"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.044435"
                                 y3="1.12796"
                                 z3="-0.427272">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.052422"
                                 y3="-1.916788"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.096352"
                                 y3="-1.371693"
                                 z3="0.302368">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.092465"
                                 y3="2.264953"
                                 z3="-0.60193">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="9.465184"
                                 y3="2.396587"
                                 z3="-0.646699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.221282"
                                 y3="3.54266"
                                 z3="-0.918574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a50" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a55" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a57" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                           <bond atomRefs2="a34 a60" order="S"/>
                        </bondArray>
                        <formula concise="C21H26FN7O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">465.33260319999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26FN7O4S/c1-21(2)28-18(23)27-19(24)29(21)11-4-12-33-16-9-7-14(8-10-16)25-20(30)26-15-5-3-6-17(13-15)34(22,31)32/h3,5-10,13,25-26H,4,11-12,23-24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,34,16,32,33,26,27,23,24,15,20,31,25,28,22,30,21,19,29,14,2,11,10,12,13,9,8,7,4,5,6,3,1/E:(1,2)(7,8)(9,10)(31,32)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,28.2,30.1,31.1,32.1/rA:60SFOO1O1O1NN2N2NNNNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;;;;;s7s8;s7;s15;s14;s14;s7s9s10;s3s16;s8s9s11;s3;s22;s22;s12;s23s25;s24s25;s13;s4s12s13;s1;s28s30;s28;s30;s32s33;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s10;s10;s11;s11;s23;s24;s26;s27;s12;s31;s13;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5014934 0.0186498 0.0184362</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= 33930 NPrTT= 172782 LenC2= 19591 LenP2D= 59151.</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= 400 RedAO= T EigKep= 5.19D-04 NBF= 400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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= 322 324 324 324 324 MxSgAt= 60 MxSgA2= 60.</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">-1994.65453430629</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1994.70765534551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053121039220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1949.60557631007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">45.102079035443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1994.48271365586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-44.877137345787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1989.42826092074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.054452735115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.54183962968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.113578708935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.24828237314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.293557256540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.64983223860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.401549865461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.66350392323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013671684636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69256282835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029058905118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69765623322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005093404867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69789858876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000242355540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69794007010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041481338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69795388519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013815094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69792847787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025407320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69797805182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049573948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69798287433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004822518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69798457668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001702345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69798617534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001598665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69798630031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69798630767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69798630886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69798630923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69798630933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</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">-1995.69798631</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.987158916597e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.115816888072e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.934047124920e+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=      504130 IEndB=      504130 NGot=   939524096 MDV=   939197007</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939197007 LenY=   939036566</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 939523092 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 640000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.50D-14 1.00D-09 XBig12= 1.06D+03 1.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.50D-14 1.00D-09 XBig12= 3.72D+02 5.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.50D-14 1.00D-09 XBig12= 2.39D+00 4.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.50D-14 1.00D-09 XBig12= 2.31D-03 9.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 4 Test12= 3.50D-14 1.00D-09 XBig12= 7.52D-07 8.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 5 Test12= 3.50D-14 1.00D-09 XBig12= 6.38D-11 6.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.50D-14 1.00D-09 XBig12= 1.34D-14 1.87D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 892 with 183 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 359.01 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">583.008 29.445 288.330 -11.460 -9.773 205.690</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">864.435 86.262 652.733 -33.958 -39.246 401.656</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">PT8066.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T19:40:49.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="129">-88.34193 -24.25856 -18.81277 -18.81213 -18.80462 -18.76578 -14.07840 -14.07113 -14.02899 -14.02114 -13.98670 -13.96118 -13.94425 -10.06691 -10.00887 -10.00259 -9.99293 -9.97720 -9.97332 -9.97309 -9.97241 -9.97143 -9.96107 -9.95715 -9.95342 -9.94897 -9.94020 -9.93071 -9.92295 -9.92255 -9.91943 -9.91701 -9.88013 -9.87937 -7.93265 -5.95254 -5.95107 -5.94972 -1.06119 -0.99807 -0.99769 -0.98097 -0.93099 -0.92345 -0.90728 -0.88745 -0.85814 -0.83468 -0.82671 -0.79129 -0.78234 -0.77173 -0.74455 -0.73614 -0.72693 -0.69931 -0.69150 -0.68095 -0.66334 -0.64835 -0.62308 -0.61775 -0.60042 -0.59637 -0.58411 -0.56763 -0.55610 -0.55543 -0.55076 -0.53452 -0.52755 -0.51790 -0.50570 -0.49367 -0.48995 -0.47810 -0.47144 -0.46197 -0.45858 -0.45646 -0.45453 -0.45172 -0.43551 -0.43313 -0.43279 -0.42967 -0.42700 -0.41700 -0.40627 -0.40076 -0.39812 -0.39092 -0.38979 -0.38723 -0.38474 -0.37727 -0.37083 -0.36931 -0.35988 -0.35936 -0.35546 -0.34693 -0.33663 -0.33501 -0.33413 -0.32893 -0.32875 -0.32497 -0.31907 -0.31305 -0.31104 -0.30773 -0.30351 -0.30006 -0.29616 -0.28960 -0.28388 -0.27710 -0.27355 -0.26308 -0.24557 -0.24504 -0.23811 -0.23516 -0.21863 -0.19472 -0.18950 -0.17620 -0.15948</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="271">-0.15446 -0.10693 -0.08225 -0.06270 -0.05645 -0.04240 -0.01818 -0.01759 -0.00600 -0.00452 -0.00158 0.02377 0.03498 0.05138 0.06417 0.06597 0.06853 0.06959 0.07747 0.08179 0.08668 0.09118 0.09192 0.09419 0.10194 0.11679 0.11844 0.12209 0.12389 0.12462 0.12594 0.12688 0.12981 0.13514 0.13817 0.14141 0.14515 0.14852 0.15316 0.15558 0.16558 0.16700 0.17516 0.17831 0.18303 0.18602 0.18991 0.19421 0.19805 0.20041 0.20429 0.20912 0.21454 0.21887 0.22429 0.23115 0.23748 0.23883 0.24492 0.24782 0.25012 0.25536 0.25732 0.26184 0.26436 0.26979 0.27476 0.28008 0.28256 0.28481 0.28815 0.29402 0.29504 0.29595 0.30482 0.30853 0.31068 0.31512 0.31905 0.32199 0.32576 0.33030 0.33434 0.33798 0.34058 0.34378 0.34631 0.34949 0.35449 0.36201 0.36922 0.36982 0.37377 0.37703 0.38011 0.38048 0.38281 0.38723 0.39114 0.39204 0.39370 0.40024 0.40653 0.40800 0.41323 0.41885 0.42030 0.42257 0.42606 0.43350 0.43528 0.44607 0.45093 0.45361 0.46118 0.47076 0.47756 0.48124 0.48469 0.49118 0.49947 0.50329 0.50709 0.51053 0.51690 0.51949 0.53161 0.54283 0.55012 0.56233 0.56721 0.57397 0.57659 0.58320 0.59100 0.59470 0.60245 0.60503 0.61232 0.61378 0.62100 0.62711 0.64136 0.64251 0.65070 0.65527 0.67496 0.69088 0.70052 0.70546 0.71015 0.72551 0.73855 0.74571 0.75167 0.75903 0.76055 0.76538 0.77486 0.78015 0.78189 0.80156 0.81897 0.82342 0.82891 0.83592 0.84048 0.85065 0.86960 0.87409 0.88417 0.89119 0.90010 0.90517 0.91091 0.91311 0.91772 0.92416 0.93207 0.94262 0.95044 0.95564 0.96046 0.96354 0.97352 0.97811 0.98441 0.99047 0.99694 1.01010 1.01449 1.02002 1.02796 1.03181 1.05150 1.06201 1.07076 1.07376 1.09395 1.10529 1.10696 1.12906 1.13958 1.15151 1.15645 1.15764 1.16789 1.17415 1.18658 1.20255 1.21048 1.24497 1.26314 1.27789 1.29324 1.30248 1.31517 1.34690 1.35475 1.36152 1.37425 1.37995 1.39787 1.42949 1.46474 1.47361 1.49408 1.49864 1.50782 1.57396 1.70930 1.72616 1.80386 4.97329 5.02524 5.06328 7.25683 22.23820 22.28918 22.38058 22.40370 22.47045 22.48346 22.50735 22.52184 22.52905 22.53967 22.55799 22.57912 22.60557 22.60984 22.63887 22.64546 22.65211 22.66392 22.70160 22.73475 22.76461 31.44115 31.45991 31.48656 31.49642 31.53194 31.58204 31.59416 41.39187 41.39965 41.52805 41.55442 52.85042 191.48441</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="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">S F O O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">1.082890 -0.345362 -0.260436 -0.285609 -0.486084 -0.475025 -0.185515 -0.098842 -0.186210 -0.644754 -0.615040 -0.498193 -0.514359 0.185408 -0.398523 -0.418051 -0.693691 -0.668509 0.266982 -0.292750 -0.044154 0.351788 -0.361798 -0.338806 0.480181 -0.434932 -0.334473 0.517904 0.280956 -0.046349 -0.457075 -0.326311 -0.264205 -0.185987 0.201171 0.221249 0.250238 0.233677 0.245248 0.182151 0.232263 0.189495 0.237408 0.234030 0.209733 0.197773 0.340547 0.322849 0.319827 0.315375 0.255896 0.247916 0.219901 0.303021 0.294800 0.278984 0.303576 0.321770 0.288764 0.247274</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">S F O O O O N N N N N N N 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">1.082890 -0.345362 -0.260436 -0.285609 -0.486084 -0.475025 -0.185515 -0.098842 -0.186210 0.018642 0.020162 -0.203394 -0.210783 0.185408 0.023897 0.065864 -0.034030 -0.007577 0.266982 0.114756 -0.044154 0.351788 -0.105902 -0.090890 0.480181 -0.215031 -0.031452 0.517904 0.280956 -0.046349 -0.178091 -0.004541 0.024559 0.061287</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.68857942e+00 2.70936527e-02 -9.49322000e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.83008231e+02 2.94447012e+01 2.88330058e+02 -1.14596045e+01 -9.77250956e+00 2.05690451e+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">-3.3642 -2.2047 -1.0420 -0.0017 0.0018 0.0025 6.4826 11.0916 15.8059</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="174">6.3831 10.8958 15.7612 20.2978 24.0806 29.9543 32.2820 48.7101 53.6430 60.2479 67.7454 73.0636 98.0254 106.1331 118.1649 126.5325 134.5142 142.4275 173.1907 177.6182 185.5578 195.6280 205.7432 215.4060 223.0283 227.7980 237.5065 244.3495 256.1298 258.6801 293.6424 311.6149 317.4835 318.9111 337.5338 351.6592 352.3208 357.2236 365.7800 382.4681 405.6519 411.5258 412.7619 432.3635 439.7756 451.2559 463.6131 487.7689 502.2775 513.9075 519.6093 521.6162 525.5704 533.2684 541.6903 544.5636 574.8575 611.8069 613.9374 617.9020 629.7999 655.5459 674.0620 678.1496 695.1001 718.7097 722.5583 734.8437 764.4243 767.6216 775.3772 794.6882 812.0781 815.8338 818.0444 830.8133 841.9154 855.2752 872.9017 880.2967 886.0704 901.4216 927.1829 940.1399 944.5501 968.1821 968.7033 976.0661 985.2645 992.4723 994.9015 996.6673 1006.6891 1007.8367 1039.9581 1069.4569 1082.0353 1089.6889 1100.0375 1108.9057 1124.7083 1132.3091 1138.3412 1169.9583 1174.3437 1180.4864 1187.3029 1189.9994 1200.5424 1217.9935 1248.6669 1250.1207 1269.4864 1275.0618 1280.0239 1299.4754 1309.1223 1312.8011 1352.5716 1360.3230 1366.3528 1373.9539 1385.7951 1387.6908 1408.3518 1421.7277 1429.0649 1444.6468 1455.0319 1461.9943 1464.8166 1474.3859 1477.2924 1478.7321 1487.5327 1498.1039 1507.9241 1513.4735 1515.7577 1529.7062 1571.6896 1574.2802 1598.0717 1612.8511 1620.0640 1621.6159 1630.5444 1653.1075 2933.5838 2938.4753 2976.6685 2990.8169 2993.1856 3017.3652 3047.4798 3074.5553 3085.3270 3090.8743 3099.0975 3111.9048 3112.9603 3136.6016 3156.4284 3161.7232 3170.8132 3179.7272 3198.5267 3198.7842 3519.8219 3532.0278 3568.4713 3569.9428 3726.0712 3732.1093</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">8.3048 5.0774 6.0862 7.4287 5.1323 4.7899 5.2317 5.2768 5.4994 7.1168 7.2528 5.4416 5.7118 6.7567 4.9230 3.3475 2.3321 3.3480 4.2996 4.5266 6.6964 2.6897 1.7208 3.6100 3.2925 1.7509 5.2272 1.0895 4.7033 4.4362 2.3916 10.4894 2.7865 8.5910 3.9411 3.7382 3.7573 4.3710 1.1976 2.2303 6.2192 4.1058 3.1034 4.7229 4.4790 4.4940 1.9389 2.4685 2.9612 3.3694 1.9182 1.3562 2.4164 2.3007 4.4069 4.7376 5.2624 4.8491 6.1488 1.2783 7.0447 7.4457 7.6111 2.4124 10.5664 3.6882 10.3930 3.4387 2.1845 1.9321 6.3764 1.2981 1.3122 3.9268 5.5487 1.7149 2.0800 15.4875 1.5595 1.5152 6.2647 1.5348 1.3530 1.3650 1.8170 4.9459 1.3647 5.4344 1.3972 8.7393 3.0069 3.7623 1.3585 3.5858 3.3409 2.1738 3.4479 1.5686 2.3469 1.7207 1.3080 2.0086 1.7916 5.0593 1.8454 1.1657 1.5446 2.9237 1.6479 2.4324 2.7772 2.0866 1.6897 1.2728 1.1537 1.1883 1.4007 1.8074 1.3665 3.4118 1.2320 3.7368 1.2505 1.6277 3.9937 4.1175 3.9856 1.1163 1.4678 1.2402 1.0673 1.1575 1.5455 1.5161 1.2385 2.0220 2.2473 1.4999 1.9800 2.9910 4.5472 1.5890 5.2907 1.9358 6.3961 2.4410 6.4286 3.8413 1.0635 1.0630 1.0364 1.0370 1.1057 1.0619 1.0877 1.0978 1.1034 1.0984 1.1004 1.0996 1.0902 1.0923 1.0888 1.0895 1.0946 1.0959 1.0952 1.0950 1.0768 1.0758 1.0446 1.0445 1.1038 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0002 0.0004 0.0009 0.0018 0.0018 0.0025 0.0032 0.0074 0.0093 0.0152 0.0196 0.0171 0.0323 0.0448 0.0405 0.0316 0.0249 0.0400 0.0760 0.0841 0.1358 0.0606 0.0429 0.0987 0.0965 0.0535 0.1737 0.0383 0.1818 0.1749 0.1215 0.6001 0.1655 0.5148 0.2645 0.2724 0.2748 0.3286 0.0944 0.1922 0.6030 0.4097 0.3115 0.5202 0.5104 0.5392 0.2455 0.3460 0.4402 0.5243 0.3051 0.2174 0.3933 0.3855 0.7619 0.8278 1.0246 1.0694 1.3655 0.2875 1.6463 1.8852 2.0375 0.6537 3.0080 1.1225 3.1970 1.0940 0.7521 0.6708 2.2587 0.4830 0.5098 1.5399 2.1877 0.6974 0.8686 6.6749 0.7001 0.6918 2.8979 0.7348 0.6853 0.7108 0.9551 2.7315 0.7545 3.0504 0.7991 5.0718 1.7536 2.2020 0.8112 2.1459 2.1289 1.4648 2.3784 1.0974 1.6733 1.2467 0.9748 1.5173 1.3678 4.0802 1.4994 0.9571 1.2829 2.4393 1.3994 2.1261 2.5512 1.9213 1.6044 1.2192 1.1137 1.1822 1.4143 1.8353 1.4729 3.7198 1.3551 4.1562 1.4149 1.8468 4.6671 4.9037 4.7957 1.3726 1.8309 1.5618 1.3492 1.4825 1.9872 1.9533 1.6147 2.6737 3.0107 2.0242 2.6802 4.1236 6.6181 2.3203 7.9608 2.9668 9.8908 3.7819 10.0701 6.1849 5.3924 5.4078 5.4105 5.4654 5.8368 5.6961 5.9515 6.1144 6.1887 6.1827 6.2270 6.2736 6.2245 6.3318 6.3913 6.4171 6.4839 6.5284 6.6014 6.6013 7.8600 7.9076 7.8370 7.8430 9.0287 9.0752</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">0.8462 0.1257 1.0415 0.3168 0.3185 0.4981 0.6898 2.2333 1.0488 1.7880 14.8279 0.2606 3.0249 0.1769 3.1237 3.4293 0.7684 6.2435 2.9014 5.1246 1.6262 7.3020 2.0875 26.8341 1.1377 83.5932 7.7854 1.1714 19.5914 6.8717 19.2525 11.8964 7.2193 9.2613 4.2697 2.2940 2.3729 21.3565 261.8560 6.6083 4.3223 10.1709 0.2396 30.9725 59.5202 1.6457 6.6860 45.4738 15.8163 11.9960 5.0397 97.1202 41.5765 8.5547 63.0808 54.5765 20.9641 3.3034 10.1904 145.3659 8.9584 19.6977 1.4734 31.1775 21.8814 0.0776 38.1720 2.3051 6.5389 10.5441 18.0240 48.6120 11.9976 25.0284 14.8374 77.9024 10.9399 102.9971 47.3976 12.7886 8.7374 0.7746 3.2167 0.4582 4.7058 20.2005 2.9010 88.0163 7.2064 89.7405 15.8009 5.1497 3.8704 16.9614 18.7071 11.1051 6.6186 16.2422 0.4166 2.8009 14.3098 31.4469 6.0644 190.6379 340.2171 81.9788 42.2917 48.3749 15.4581 514.0952 38.7838 60.0857 9.9121 3.3120 6.2507 25.5745 87.6032 77.6083 40.6658 73.7674 27.7810 269.1105 14.6146 20.9401 330.3736 35.8221 33.3684 14.4308 38.3138 19.6370 2.2253 216.9063 184.5808 103.8562 68.0411 691.1681 336.4347 234.5216 280.3099 253.6986 110.8328 115.6841 21.6668 518.0822 126.4112 529.0615 13.7475 159.2590 22.4600 65.5905 23.1039 34.1194 32.6287 9.2906 10.7062 29.1505 27.1582 50.1090 16.3012 28.6924 21.7154 12.3290 7.7967 15.4769 4.6778 11.7203 20.8916 0.3534 7.6449 23.2518 65.8747 73.3008 41.2871 37.0022</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
