<?xml version="1.0" encoding="UTF-8"?><module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-KIMIK2125</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CBGUSER</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">000073071</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">7-Jun-2017</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">24-Apr-2013</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 10F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">SDD</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RPBEPBE</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">SDD</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#p</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=(loose)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">PBEPBE/SDD</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">NPA)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">GFInput</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">nosymm</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="O" id="a1" x3="0.5871" y3="-3.3981" z3="1.7196"/>
<atom elementType="O" id="a2" x3="-0.5871" y3="-3.3981" z3="-1.7195"/>
<atom elementType="O" id="a3" x3="-3.6237" y3="-1.9291" z3="3.2611"/>
<atom elementType="O" id="a4" x3="3.6237" y3="-1.9291" z3="-3.2611"/>
<atom elementType="O" id="a5" x3="-0.8679" y3="0.1516" z3="-1.6751"/>
<atom elementType="O" id="a6" x3="0.8678" y3="0.1516" z3="1.6751"/>
<atom elementType="O" id="a7" x3="-4.8232" y3="-0.1151" z3="1.9068"/>
<atom elementType="O" id="a8" x3="4.8232" y3="-0.1152" z3="-1.9068"/>
<atom elementType="O" id="a9" x3="-6.1529" y3="1.6880" z3="0.6645"/>
<atom elementType="O" id="a10" x3="6.1529" y3="1.6880" z3="-0.6645"/>
<atom elementType="C" id="a11" x3="-0.5632" y3="-1.6945" z3="0.4607"/>
<atom elementType="C" id="a12" x3="0.5632" y3="-1.6946" z3="-0.4607"/>
<atom elementType="C" id="a13" x3="-1.6833" y3="-0.8683" z3="0.3096"/>
<atom elementType="C" id="a14" x3="1.6833" y3="-0.8683" z3="-0.3096"/>
<atom elementType="C" id="a15" x3="-2.7242" y3="-0.9294" z3="1.2385"/>
<atom elementType="C" id="a16" x3="2.7242" y3="-0.9293" z3="-1.2385"/>
<atom elementType="C" id="a17" x3="-2.9404" y3="0.9308" z3="-0.9810"/>
<atom elementType="C" id="a18" x3="2.9404" y3="0.9308" z3="0.9810"/>
<atom elementType="C" id="a19" x3="-1.7538" y3="0.0633" z3="-0.8345"/>
<atom elementType="C" id="a20" x3="1.7539" y3="0.0632" z3="0.8345"/>
<atom elementType="C" id="a21" x3="-3.9813" y3="0.8699" z3="-0.0520"/>
<atom elementType="C" id="a22" x3="3.9813" y3="0.8700" z3="0.0520"/>
<atom elementType="C" id="a23" x3="-0.4885" y3="-2.5777" z3="1.5383"/>
<atom elementType="C" id="a24" x3="0.4885" y3="-2.5777" z3="-1.5383"/>
<atom elementType="C" id="a25" x3="-3.9113" y3="-0.0625" z3="1.0916"/>
<atom elementType="C" id="a26" x3="3.9113" y3="-0.0625" z3="-1.0916"/>
<atom elementType="C" id="a27" x3="-2.6454" y3="-1.8173" z3="2.3181"/>
<atom elementType="C" id="a28" x3="2.6454" y3="-1.8173" z3="-2.3180"/>
<atom elementType="C" id="a29" x3="-1.5276" y3="-2.6391" z3="2.4648"/>
<atom elementType="C" id="a30" x3="1.5275" y3="-2.6391" z3="-2.4648"/>
<atom elementType="C" id="a31" x3="-3.0188" y3="1.8192" z3="-2.0602"/>
<atom elementType="C" id="a32" x3="3.0189" y3="1.8191" z3="2.0602"/>
<atom elementType="C" id="a33" x3="-5.1008" y3="1.6971" z3="-0.2025"/>
<atom elementType="C" id="a34" x3="5.1008" y3="1.6970" z3="0.2025"/>
<atom elementType="C" id="a35" x3="-4.1361" y3="2.6419" z3="-2.2062"/>
<atom elementType="C" id="a36" x3="4.1361" y3="2.6419" z3="2.2062"/>
<atom elementType="C" id="a37" x3="-5.1749" y3="2.5809" z3="-1.2794"/>
<atom elementType="C" id="a38" x3="5.1749" y3="2.5809" z3="1.2794"/>
<atom elementType="C" id="a39" x3="-4.2190" y3="3.5885" z3="-3.3560"/>
<atom elementType="C" id="a40" x3="4.2190" y3="3.5885" z3="3.3560"/>
<atom elementType="H" id="a41" x3="-1.4565" y3="-3.3319" z3="3.3002"/>
<atom elementType="H" id="a42" x3="1.4566" y3="-3.3320" z3="-3.3002"/>
<atom elementType="H" id="a43" x3="-2.2180" y3="1.8777" z3="-2.7934"/>
<atom elementType="H" id="a44" x3="2.2180" y3="1.8776" z3="2.7934"/>
<atom elementType="H" id="a45" x3="-6.0477" y3="3.2199" z3="-1.3929"/>
<atom elementType="H" id="a46" x3="6.0477" y3="3.2199" z3="1.3929"/>
<atom elementType="H" id="a47" x3="1.2690" y3="-3.2617" z3="1.0447"/>
<atom elementType="H" id="a48" x3="-1.2689" y3="-3.2619" z3="-1.0446"/>
<atom elementType="H" id="a49" x3="-4.8340" y3="4.4607" z3="-3.1092"/>
<atom elementType="H" id="a50" x3="-3.2269" y3="3.9640" z3="-3.6291"/>
<atom elementType="H" id="a51" x3="-4.6568" y3="3.0867" z3="-4.2246"/>
<atom elementType="H" id="a52" x3="4.8334" y3="4.4610" z3="3.1088"/>
<atom elementType="H" id="a53" x3="3.2269" y3="3.9636" z3="3.6296"/>
<atom elementType="H" id="a54" x3="4.6574" y3="3.0869" z3="4.2244"/>
<atom elementType="H" id="a55" x3="-3.3701" y3="-2.5996" z3="3.9181"/>
<atom elementType="H" id="a56" x3="3.3701" y3="-2.5997" z3="-3.9181"/>
<atom elementType="H" id="a57" x3="-6.0111" y3="1.0412" z3="1.3716"/>
<atom elementType="H" id="a58" x3="6.0111" y3="1.0413" z3="-1.3717"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a23" order="S"/>
<bond atomRefs2="a1 a47" order="S"/>
<bond atomRefs2="a2 a24" order="S"/>
<bond atomRefs2="a2 a48" order="S"/>
<bond atomRefs2="a3 a27" order="S"/>
<bond atomRefs2="a3 a55" order="S"/>
<bond atomRefs2="a4 a28" order="S"/>
<bond atomRefs2="a4 a56" order="S"/>
<bond atomRefs2="a5 a19" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a25" order="S"/>
<bond atomRefs2="a8 a26" order="S"/>
<bond atomRefs2="a9 a33" order="S"/>
<bond atomRefs2="a9 a57" order="S"/>
<bond atomRefs2="a10 a34" order="S"/>
<bond atomRefs2="a10 a58" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a13" order="S"/>
<bond atomRefs2="a11 a23" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a12 a24" order="S"/>
<bond atomRefs2="a13 a19" order="S"/>
<bond atomRefs2="a13 a15" order="S"/>
<bond atomRefs2="a14 a20" order="S"/>
<bond atomRefs2="a14 a16" order="S"/>
<bond atomRefs2="a15 a25" order="S"/>
<bond atomRefs2="a15 a27" order="S"/>
<bond atomRefs2="a16 a26" order="S"/>
<bond atomRefs2="a16 a28" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a31" order="S"/>
<bond atomRefs2="a17 a21" order="S"/>
<bond atomRefs2="a18 a20" order="S"/>
<bond atomRefs2="a18 a32" order="S"/>
<bond atomRefs2="a18 a22" order="S"/>
<bond atomRefs2="a21 a25" order="S"/>
<bond atomRefs2="a21 a33" order="S"/>
<bond atomRefs2="a22 a26" order="S"/>
<bond atomRefs2="a22 a34" order="S"/>
<bond atomRefs2="a23 a29" order="S"/>
<bond atomRefs2="a24 a30" order="S"/>
<bond atomRefs2="a27 a29" order="S"/>
<bond atomRefs2="a28 a30" order="S"/>
<bond atomRefs2="a29 a41" order="S"/>
<bond atomRefs2="a30 a42" order="S"/>
<bond atomRefs2="a31 a35" order="S"/>
<bond atomRefs2="a31 a43" order="S"/>
<bond atomRefs2="a32 a36" order="S"/>
<bond atomRefs2="a32 a44" order="S"/>
<bond atomRefs2="a33 a37" order="S"/>
<bond atomRefs2="a34 a38" order="S"/>
<bond atomRefs2="a35 a39" order="S"/>
<bond atomRefs2="a35 a37" order="S"/>
<bond atomRefs2="a36 a40" order="S"/>
<bond atomRefs2="a36 a38" order="S"/>
<bond atomRefs2="a37 a45" order="S"/>
<bond atomRefs2="a38 a46" order="S"/>
<bond atomRefs2="a39 a49" order="S"/>
<bond atomRefs2="a39 a50" order="S"/>
<bond atomRefs2="a39 a51" order="S"/>
<bond atomRefs2="a40 a52" order="S"/>
<bond atomRefs2="a40 a53" order="S"/>
<bond atomRefs2="a40 a54" order="S"/>
</bondArray>
<formula concise="C 30 H 18 O 10"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">520.3149999999996</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>
</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-16975.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=000073071.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000073071</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="58">16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="58">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="58">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 21 21 22 22 23 24 27 28 29 30 31 31 32 32 33 34 35 35 36 36 37 38 39 39 39 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="63">23 47 24 48 27 55 28 56 19 20 25 26 33 57 34 58 12 13 23 14 24 15 19 16 20 25 27 26 28 19 21 31 20 22 32 25 33 26 34 29 30 29 30 41 42 35 43 36 44 37 38 37 39 38 40 45 46 49 50 51 52 53 54</array>
<array dataType="xsd:double" dictRef="cc:distance" size="63">1.3649 0.9691 1.3648 0.969 1.3634 0.9724 1.3635 0.9725 1.2244 1.2246 1.2243 1.2243 1.3633 0.9687 1.3633 0.9687 1.4553 1.4 1.3953 1.4001 1.3952 1.3964 1.4771 1.3964 1.477 1.4773 1.4 1.4772 1.4 1.4772 1.3965 1.4 1.4772 1.3965 1.4 1.4772 1.4001 1.4773 1.3999 1.3935 1.3934 1.3951 1.3952 1.0876 1.0877 1.3952 1.0873 1.3952 1.0874 1.3951 1.3952 1.3935 1.4916 1.3935 1.4916 1.0877 1.0877 1.0954 1.0954 1.0945 1.0954 1.0954 1.0945</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="102">23 24 27 28 33 34 12 12 13 11 11 14 11 11 15 12 12 16 13 13 25 14 14 26 19 19 21 20 20 22 5 5 13 6 6 14 17 17 25 18 18 26 1 1 11 2 2 12 7 7 15 8 8 16 3 3 15 4 4 16 23 23 27 24 24 28 17 17 35 18 18 36 9 9 21 10 10 22 31 31 37 32 32 38 33 33 35 34 34 36 35 35 35 49 49 50 36 36 36 52 52 53</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="102">1 2 3 4 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="102">47 48 55 56 57 58 13 23 23 14 24 24 15 19 19 16 20 20 25 27 27 26 28 28 21 31 31 22 32 32 13 17 17 14 18 18 25 33 33 26 34 34 11 29 29 12 30 30 15 21 21 16 22 22 15 29 29 16 30 30 27 41 41 28 42 42 35 43 43 36 44 44 21 37 37 22 38 38 37 39 39 38 40 40 35 45 45 36 46 46 49 50 51 50 51 51 52 53 54 53 54 54</array>
<array dataType="xsd:double" dictRef="cc:angle" size="102">112.174 112.1824 109.6778 109.6789 110.8353 110.8361 123.4337 116.584 119.9822 123.4265 116.5909 119.9825 119.917 119.6023 120.4807 119.9183 119.6061 120.4755 120.4749 119.9164 119.6087 120.4793 119.9109 119.6098 120.4747 119.6098 119.9155 120.4745 119.6152 119.9103 122.868 118.0837 119.0484 122.8641 118.0822 119.0536 120.4782 119.9153 119.6065 120.474 119.9214 119.6045 121.6857 118.2183 120.096 121.681 118.2198 120.0993 120.4719 120.4849 119.0432 120.4701 120.4869 119.0429 123.0228 116.9933 119.9839 123.0221 116.9895 119.9883 120.1044 119.3406 120.555 120.1006 119.3504 120.549 119.9799 120.843 119.177 119.9855 120.838 119.1765 123.0082 117.0091 119.9827 123.0143 117.0048 119.9808 120.1049 119.9593 119.9358 120.1016 119.9626 119.9358 120.1017 119.6935 120.2047 120.1004 119.6948 120.2047 111.2743 111.063 110.0607 106.9614 108.6198 108.7592 111.266 111.0707 110.0613 106.9554 108.6286 108.7565</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="156">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="156">47 47 48 48 55 55 56 56 57 57 58 58 13 13 23 23 12 12 23 23 12 12 13 13 11 11 24 24 11 11 14 14 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 13 13 27 27 13 13 25 25 14 14 28 28 14 14 26 26 21 21 31 31 19 19 31 31 19 19 21 21 22 22 32 32 20 20 32 32 20 20 22 22 17 17 33 33 17 17 25 25 18 18 34 34 18 18 26 26 1 1 11 11 2 2 12 12 3 3 15 15 4 4 16 16 17 17 43 43 18 18 44 44 9 9 21 21 10 10 22 22 31 31 39 39 31 31 31 37 37 37 32 32 40 40 32 32 32 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 2 2 3 3 4 4 9 9 10 10 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="156">23 23 24 24 27 27 28 28 33 33 34 34 12 12 12 12 13 13 13 13 23 23 23 23 14 14 14 14 24 24 24 24 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 19 19 19 19 21 21 21 21 31 31 31 31 20 20 20 20 22 22 22 22 32 32 32 32 25 25 25 25 33 33 33 33 26 26 26 26 34 34 34 34 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 37 37 37 37 39 39 39 39 39 39 38 38 38 38 40 40 40 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="156">11 29 12 30 15 29 16 30 21 37 22 38 14 24 14 24 15 19 15 19 1 29 1 29 16 20 16 20 2 30 2 30 25 27 25 27 5 17 5 17 26 28 26 28 6 18 6 18 7 21 7 21 3 29 3 29 8 22 8 22 4 30 4 30 5 13 5 13 25 33 25 33 35 43 35 43 6 14 6 14 26 34 26 34 36 44 36 44 7 15 7 15 9 37 9 37 8 16 8 16 10 38 10 38 27 41 27 41 28 42 28 42 23 41 23 41 24 42 24 42 37 39 37 39 38 40 38 40 35 45 35 45 36 46 36 46 33 45 33 45 49 50 51 49 50 51 34 46 34 46 52 53 54 52 53 54</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="156">1.9754 -178.0019 1.9696 -178.0117 -179.9914 -0.0115 -179.989 -0.0225 -0.2416 179.6584 -0.2436 179.67 89.9932 -90.0541 -90.0673 89.8854 179.958 -0.0458 0.0204 -179.9834 0.0952 -179.9279 -179.9631 0.0138 179.9682 -0.0305 0.0171 -179.9816 0.0831 -179.936 -179.9625 0.0184 179.951 -0.0388 -0.0452 179.965 0.1015 -179.9131 -179.9023 0.083 179.9575 -0.0447 -0.0438 179.9539 0.0838 -179.9114 -179.9149 0.0899 -179.9222 -0.0026 0.0677 179.9872 -179.9975 0.0231 0.0126 -179.9667 -179.9294 -0.0122 0.0729 179.99 -179.9973 0.0371 0.0005 -179.9651 179.9123 -0.0737 -0.0833 179.9307 0.0269 -179.9736 -179.9775 0.022 179.9867 0.1135 -0.0089 -179.8822 179.924 -0.0806 -0.0644 179.931 0.0255 -179.9618 -179.9861 0.0266 179.9871 0.1 -0.0013 -179.8884 179.9315 0.0119 -0.068 -179.9875 179.8779 -0.0192 -0.1226 179.9803 179.9387 0.0216 -0.074 -179.9911 179.8786 -0.0326 -0.1089 179.98 179.9481 -0.0122 -0.0296 -179.9899 179.9555 -0.0213 -0.0261 179.9971 -179.9695 -0.0097 0.0111 179.9709 -179.9693 0.0072 -0.0017 179.9748 -0.007 179.9849 179.8684 -0.1397 -0.018 179.9795 179.871 -0.1316 -179.8999 -0.0288 0.0033 179.8744 -179.903 -0.0352 0.0133 179.8811 0.0098 -179.8606 -179.9821 0.1474 -152.2342 -33.1934 87.3048 27.7578 146.7986 -92.7032 0.012 -179.8551 -179.9855 0.1474 -152.1967 -33.1639 87.3363 27.8007 146.8335 -92.6662</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="156">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">331</scalar>
<scalar dataType="xsd:integer" dictRef="g:allowedstep">348</scalar>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
<module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
<array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 38226 NPrTT= 200922 LenC2= 29514 LenP2D= 87770.</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= 436 RedAO= T EigKep= 9.25D-05 NBF= 436</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 436 1.00D-06 EigRej= -1.00D+00 NBFU= 436</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 24 out of a maximum of 331</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="168">0.00022 0.00355 0.00877 0.01003 0.01071 0.01282 0.01493 0.01542 0.01612 0.01627 0.01663 0.01693 0.01748 0.01771 0.01804 0.01822 0.01830 0.01856 0.01896 0.01916 0.01942 0.01974 0.02033 0.02105 0.02116 0.02120 0.02122 0.02126 0.02127 0.02128 0.02138 0.02140 0.02154 0.02157 0.02157 0.02159 0.02159 0.02163 0.02164 0.02165 0.02166 0.02175 0.02176 0.02177 0.02323 0.02892 0.03466 0.04425 0.04493 0.07131 0.07175 0.07336 0.07515 0.09522 0.09897 0.15737 0.15925 0.15971 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16017 0.16055 0.16137 0.16416 0.17721 0.22301 0.23079 0.23344 0.23486 0.23488 0.23530 0.23594 0.23868 0.24312 0.24949 0.24953 0.24979 0.24983 0.24991 0.24997 0.24998 0.24999 0.24999 0.25000 0.25000 0.25000 0.25002 0.25004 0.25016 0.25064 0.25263 0.25387 0.25640 0.25925 0.26761 0.30183 0.32312 0.33260 0.33271 0.33470 0.33737 0.33934 0.34134 0.34198 0.34199 0.34228 0.34298 0.34334 0.34691 0.34891 0.34901 0.35085 0.35086 0.35092 0.35119 0.35170 0.35186 0.36853 0.37990 0.39175 0.40175 0.40221 0.41753 0.42057 0.42273 0.42376 0.42475 0.44542 0.44710 0.45153 0.45517 0.45764 0.45989 0.46020 0.46052 0.46061 0.46067 0.46346 0.46552 0.46579 0.46827 0.47835 0.49062 0.51216 0.51695 0.51982 0.52262 0.52284 0.52831 0.52886 0.53313 0.53579 0.53651 0.54571 0.62680 0.82877 0.85808 0.92717 0.93418 0.93508</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="3">RFO step: Lambda=-1.53632853D-08.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00185220 0.00000282 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000268 0.00000004 0.00000004</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
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<array dataType="xsd:string" dictRef="cc:variable" size="321">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000024 0.000005 0.009544 0.001852</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-5.432736e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 21 21 22 22 23 24 27 28 29 30 31 31 32 32 33 34 35 35 36 36 37 38 39 39 39 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="63">23 47 24 48 27 55 28 56 19 20 25 26 33 57 34 58 12 13 23 14 24 15 19 16 20 25 27 26 28 19 21 31 20 22 32 25 33 26 34 29 30 29 30 41 42 35 43 36 44 37 38 37 39 38 40 45 46 49 50 51 52 53 54</array>
<array dataType="xsd:double" dictRef="cc:distance" size="63">1.3875 0.9954 1.3875 0.9954 1.388 0.9926 1.388 0.9926 1.2749 1.2749 1.3001 1.3001 1.37 1.0455 1.37 1.0455 1.5043 1.4229 1.431 1.4229 1.431 1.4421 1.5053 1.4421 1.5053 1.4772 1.4333 1.4772 1.4333 1.4865 1.4257 1.4073 1.4865 1.4257 1.4073 1.4679 1.4367 1.4679 1.4367 1.3995 1.3995 1.412 1.412 1.0958 1.0958 1.4246 1.0947 1.4246 1.0947 1.4212 1.4212 1.409 1.5162 1.409 1.5162 1.0945 1.0945 1.1025 1.1062 1.1057 1.1025 1.1062 1.1057</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="102">23 24 27 28 33 34 12 12 13 11 11 14 11 11 15 12 12 16 13 13 25 14 14 26 19 19 21 20 20 22 5 5 13 6 6 14 17 17 25 18 18 26 1 1 11 2 2 12 7 7 15 8 8 16 3 3 15 4 4 16 23 23 27 24 24 28 17 17 35 18 18 36 9 9 21 10 10 22 31 31 37 32 32 38 33 33 35 34 34 36 35 35 35 49 49 50 36 36 36 52 52 53</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="102">1 2 3 4 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="102">47 48 55 56 57 58 13 23 23 14 24 24 15 19 19 16 20 20 25 27 27 26 28 28 21 31 31 22 32 32 13 17 17 14 18 18 25 33 33 26 34 34 11 29 29 12 30 30 15 21 21 16 22 22 15 29 29 16 30 30 27 41 41 28 42 42 35 43 43 36 44 44 21 37 37 22 38 38 37 39 39 38 40 40 35 45 45 36 46 46 49 50 51 50 51 51 52 53 54 53 54 54</array>
<array dataType="xsd:double" dictRef="cc:angle" size="102">110.02 110.02 110.4291 110.4291 106.0372 106.037 125.4786 116.4695 117.9602 125.4786 116.4695 117.9603 121.5479 118.1138 120.3254 121.5479 118.1137 120.3255 120.1347 117.9856 121.8727 120.1345 117.9855 121.8729 119.902 119.3139 120.7796 119.9018 119.3144 120.7794 120.7987 120.7446 118.4552 120.7987 120.7446 118.4552 121.9512 118.4945 119.5542 121.9517 118.4948 119.5534 121.5931 116.8488 121.5581 121.5931 116.8488 121.5581 122.1771 118.674 119.1472 122.178 118.6732 119.1471 119.6912 119.6196 120.689 119.6913 119.6195 120.689 120.2448 118.4223 121.3197 120.2448 118.4223 121.3197 120.7905 118.3447 120.8648 120.7905 118.3447 120.8648 121.5465 118.5235 119.93 121.5457 118.5243 119.93 118.8979 120.1707 120.9313 118.898 120.1707 120.9312 121.1054 117.7353 121.1593 121.1052 117.7353 121.1595 111.76 110.8807 111.0303 107.9575 108.1068 106.9128 111.76 110.8803 111.0307 107.957 108.1072 106.9129</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="155">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="155">47 47 48 48 55 55 56 56 57 57 58 58 13 13 23 23 12 12 23 23 12 12 13 13 11 11 24 24 11 11 14 14 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 13 13 27 27 13 13 25 25 14 14 28 28 14 14 26 26 21 21 31 31 19 19 31 31 19 19 21 21 22 22 32 32 20 20 32 32 20 20 22 22 17 17 33 33 17 17 25 25 18 18 34 34 18 18 26 26 1 1 11 11 2 2 12 12 3 3 15 15 4 4 16 16 17 17 43 43 18 18 44 44 9 9 21 21 10 10 22 22 31 31 39 39 31 31 31 37 37 37 32 32 40 40 32 32 32 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 2 2 3 3 4 4 9 9 10 10 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="155">23 23 24 24 27 27 28 28 33 33 34 34 12 12 12 12 13 13 13 13 23 23 23 23 14 14 14 14 24 24 24 24 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 19 19 19 19 21 21 21 21 31 31 31 31 20 20 20 20 22 22 22 22 32 32 32 32 25 25 25 25 33 33 33 33 26 26 26 26 34 34 34 34 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 37 37 37 37 39 39 39 39 39 39 38 38 38 38 40 40 40 40 40</array>
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</list>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
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</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>
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</property>
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</property>
</atom>
</atomArray>
<bondArray>
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<bond atomRefs2="a1 a47" order="S"/>
<bond atomRefs2="a2 a24" order="S"/>
<bond atomRefs2="a2 a48" order="S"/>
<bond atomRefs2="a3 a27" order="S"/>
<bond atomRefs2="a3 a55" order="S"/>
<bond atomRefs2="a4 a28" order="S"/>
<bond atomRefs2="a4 a56" order="S"/>
<bond atomRefs2="a5 a19" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a25" order="S"/>
<bond atomRefs2="a8 a26" order="S"/>
<bond atomRefs2="a9 a33" order="S"/>
<bond atomRefs2="a9 a57" order="S"/>
<bond atomRefs2="a10 a34" order="S"/>
<bond atomRefs2="a10 a58" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a13" order="S"/>
<bond atomRefs2="a11 a23" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a12 a24" order="S"/>
<bond atomRefs2="a13 a19" order="S"/>
<bond atomRefs2="a13 a15" order="S"/>
<bond atomRefs2="a14 a20" order="S"/>
<bond atomRefs2="a14 a16" order="S"/>
<bond atomRefs2="a15 a25" order="S"/>
<bond atomRefs2="a15 a27" order="S"/>
<bond atomRefs2="a16 a26" order="S"/>
<bond atomRefs2="a16 a28" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a31" order="S"/>
<bond atomRefs2="a17 a21" order="S"/>
<bond atomRefs2="a18 a20" order="S"/>
<bond atomRefs2="a18 a32" order="S"/>
<bond atomRefs2="a18 a22" order="S"/>
<bond atomRefs2="a21 a25" order="S"/>
<bond atomRefs2="a21 a33" order="S"/>
<bond atomRefs2="a22 a26" order="S"/>
<bond atomRefs2="a22 a34" order="S"/>
<bond atomRefs2="a23 a29" order="S"/>
<bond atomRefs2="a24 a30" order="S"/>
<bond atomRefs2="a27 a29" order="S"/>
<bond atomRefs2="a28 a30" order="S"/>
<bond atomRefs2="a29 a41" order="S"/>
<bond atomRefs2="a30 a42" order="S"/>
<bond atomRefs2="a31 a35" order="S"/>
<bond atomRefs2="a31 a43" order="S"/>
<bond atomRefs2="a32 a36" order="S"/>
<bond atomRefs2="a32 a44" order="S"/>
<bond atomRefs2="a33 a37" order="S"/>
<bond atomRefs2="a34 a38" order="S"/>
<bond atomRefs2="a35 a39" order="S"/>
<bond atomRefs2="a35 a37" order="S"/>
<bond atomRefs2="a36 a40" order="S"/>
<bond atomRefs2="a36 a38" order="S"/>
<bond atomRefs2="a37 a45" order="S"/>
<bond atomRefs2="a38 a46" order="S"/>
<bond atomRefs2="a39 a49" order="S"/>
<bond atomRefs2="a39 a50" order="S"/>
<bond atomRefs2="a39 a51" order="S"/>
<bond atomRefs2="a40 a52" order="S"/>
<bond atomRefs2="a40 a53" order="S"/>
<bond atomRefs2="a40 a54" order="S"/>
</bondArray>
<formula concise="C 30 H 18 O 10"/>
<property dictRef="cml:molmass">
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</property>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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<module cmlx:templateRef="l601.orbital.closedshell">
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</atom>
<atom elementType="C" id="a32" x3="3.191068" y3="1.839587" z3="2.073404">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="-5.336006" y3="1.609555" z3="-0.238899">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="5.336002" y3="1.609568" z3="0.238894">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="-4.347442" y3="2.654769" z3="-2.239939">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="4.347453" y3="2.654792" z3="2.239936">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a37" x3="-5.407954" y3="2.528066" z3="-1.320952">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="5.40796" y3="2.528087" z3="1.32094">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="-4.425458" y3="3.640994" z3="-3.388858">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="4.425463" y3="3.641049" z3="3.388828">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-1.412361" y3="-3.290664" z3="3.359411">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="1.412367" y3="-3.290641" z3="-3.359406">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-2.351418" y3="1.906285" z3="-2.772697">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="2.351441" y3="1.906296" z3="2.772723">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-6.315013" y3="3.13319" z3="-1.415978">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="6.315018" y3="3.133216" z3="1.415952">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="1.350755" y3="-3.007795" z3="1.167654">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="-1.350745" y3="-3.007781" z3="-1.167644">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="-5.396702" y3="4.161968" z3="-3.415048">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="-3.630368" y3="4.405682" z3="-3.306743">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="-4.282577" y3="3.131354" z3="-4.359669">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="5.39682" y3="4.161805" z3="3.415188">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="3.630568" y3="4.405919" z3="3.306506">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a54" x3="4.282262" y3="3.131493" z3="4.359633">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a55" x3="-3.490401" y3="-2.612019" z3="3.998783">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a56" x3="3.490404" y3="-2.612001" z3="-3.998775">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a57" x3="-6.142314" y3="0.802427" z3="1.329471">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a58" x3="6.142261" y3="0.802438" z3="-1.329497">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a23" order="S"/>
<bond atomRefs2="a1 a47" order="S"/>
<bond atomRefs2="a2 a24" order="S"/>
<bond atomRefs2="a2 a48" order="S"/>
<bond atomRefs2="a3 a27" order="S"/>
<bond atomRefs2="a3 a55" order="S"/>
<bond atomRefs2="a4 a28" order="S"/>
<bond atomRefs2="a4 a56" order="S"/>
<bond atomRefs2="a5 a19" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a25" order="S"/>
<bond atomRefs2="a8 a26" order="S"/>
<bond atomRefs2="a9 a33" order="S"/>
<bond atomRefs2="a9 a57" order="S"/>
<bond atomRefs2="a10 a34" order="S"/>
<bond atomRefs2="a10 a58" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a23" order="S"/>
<bond atomRefs2="a11 a13" order="S"/>
<bond atomRefs2="a12 a24" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a13 a19" order="S"/>
<bond atomRefs2="a13 a15" order="S"/>
<bond atomRefs2="a14 a20" order="S"/>
<bond atomRefs2="a14 a16" order="S"/>
<bond atomRefs2="a15 a25" order="S"/>
<bond atomRefs2="a15 a27" order="S"/>
<bond atomRefs2="a16 a26" order="S"/>
<bond atomRefs2="a16 a28" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a21" order="S"/>
<bond atomRefs2="a17 a31" order="S"/>
<bond atomRefs2="a18 a20" order="S"/>
<bond atomRefs2="a18 a22" order="S"/>
<bond atomRefs2="a18 a32" order="S"/>
<bond atomRefs2="a21 a25" order="S"/>
<bond atomRefs2="a21 a33" order="S"/>
<bond atomRefs2="a22 a26" order="S"/>
<bond atomRefs2="a22 a34" order="S"/>
<bond atomRefs2="a23 a29" order="S"/>
<bond atomRefs2="a24 a30" order="S"/>
<bond atomRefs2="a27 a29" order="S"/>
<bond atomRefs2="a28 a30" order="S"/>
<bond atomRefs2="a29 a41" order="S"/>
<bond atomRefs2="a30 a42" order="S"/>
<bond atomRefs2="a31 a35" order="S"/>
<bond atomRefs2="a31 a43" order="S"/>
<bond atomRefs2="a32 a36" order="S"/>
<bond atomRefs2="a32 a44" order="S"/>
<bond atomRefs2="a33 a37" order="S"/>
<bond atomRefs2="a34 a38" order="S"/>
<bond atomRefs2="a35 a39" order="S"/>
<bond atomRefs2="a35 a37" order="S"/>
<bond atomRefs2="a36 a40" order="S"/>
<bond atomRefs2="a36 a38" order="S"/>
<bond atomRefs2="a37 a45" order="S"/>
<bond atomRefs2="a38 a46" order="S"/>
<bond atomRefs2="a39 a50" order="S"/>
<bond atomRefs2="a39 a51" order="S"/>
<bond atomRefs2="a39 a49" order="S"/>
<bond atomRefs2="a40 a53" order="S"/>
<bond atomRefs2="a40 a54" order="S"/>
<bond atomRefs2="a40 a52" order="S"/>
</bondArray>
<formula concise="C 30 H 18 O 10"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">520.3149999999996</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1308338 0.0560719 0.0549417</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= 403 403 404 405 406 MxSgAt= 58 MxSgA2= 58.</array>
</list>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
<array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 38226 NPrTT= 200922 LenC2= 29074 LenP2D= 86104.</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= 436 RedAO= T EigKep= 9.95D-05 NBF= 436</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 436 1.00D-06 EigRej= -1.00D+00 NBFU= 436</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= 401 401 402 403 403 MxSgAt= 58 MxSgA2= 58.</array>
</list>
</module>
</module>
<module cmlx:templateRef="l303.basis">
<list cmlx:templateRef="l303">
<scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
</list>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.23302198955</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.44645677065</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213434781102</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.65313096026</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206674189612</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1902.40775729783</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">1.245373662437</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.79783621991</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.390078922080</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.89684644219</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099010222280</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90328328831</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006436846119</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90463717572</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001353887411</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90468853452</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051358804</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90470447113</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015936614</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90470292713</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001544008</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90341486314</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001288063985</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90354306825</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128205111</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90354014042</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002927829</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90354352569</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003385268</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90354356370</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038011</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90354358169</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017989</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90354358287</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001178</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90354358328</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000415</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90354358321</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000075</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.90354358344</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</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">-1903.90354358</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.898421317538e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.350150854674e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.174562500088e+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=      595058 IEndB=      595058 NGot=  4160749568 MDV=  4160361683</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=  4160361683 LenY=  4160171146</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">4.79939769e-04 -9.04025815e-01 -1.71897015e-04</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.002042783 -0.016520626 0.021848830</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002097663 -0.016548482 -0.021931597</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.022676555 0.013177571 0.000839400</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.022629276 0.013137055 -0.000842824</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.055743225 -0.001015215 -0.045805049</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.055568988 -0.001029242 0.045660569</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.068504992 0.000525045 0.054812947</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.068502044 0.000529644 -0.054798726</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.018873115 0.025956579 -0.018102316</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.018870416 0.025937803 0.018091164</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003273118 0.008054370 -0.005827584</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003322049 0.008161751 0.005874409</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004599086 -0.005458716 -0.001772844</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004615746 -0.005492986 0.001770060</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.024937333 0.016037469 -0.001201387</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.024910038 0.015989008 0.001200702</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003128611 0.001778474 -0.005694875</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003109752 0.001741193 0.005678720</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.040905085 0.006848457 0.026666172</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.040708217 0.006901559 -0.026515892</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006742422 -0.017031260 0.016781104</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006790593 -0.017130997 -0.016839993</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010398116 -0.003565485 0.011736419</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010331816 -0.003603819 -0.011723491</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.053449223 0.003422292 -0.047580411</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.053424378 0.003466229 0.047589214</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.012417228 -0.012090073 0.008120230</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.012438622 -0.012127286 -0.008206236</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009283076 -0.008385662 0.000238371</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.009154357 -0.008365799 -0.000280523</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010564104 -0.005728897 -0.001705877</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010651900 -0.005698788 0.001777440</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.014451097 0.005058256 0.003671852</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.014507450 0.005169632 -0.003623108</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003794376 0.008052061 -0.003887733</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003808634 0.008045350 0.003887136</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005506780 0.006686787 -0.004338068</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005506468 0.006657922 0.004316390</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000864185 0.007777428 -0.002507456</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000870448 0.007781768 0.002494839</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002169570 -0.004162993 0.004220328</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002179387 -0.004137690 -0.004191701</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005482402 -0.002478345 -0.000523298</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005441040 -0.002482482 0.000496510</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004231408 0.001819918 0.001898094</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004232221 0.001820104 -0.001901374</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.015243063 0.004741540 -0.015852836</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.015302749 0.004758287 0.015920464</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004852405 0.003544524 -0.000718234</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004727058 0.000505945 -0.004036440</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002433555 -0.000867323 -0.007885957</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004864900 0.003550104 0.000728862</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004739085 0.000496355 0.004031740</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002449269 -0.000862910 0.007885732</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002549182 -0.011453514 0.013314574</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002539104 -0.011409531 -0.013264814</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008484292 -0.025243517 0.026219978</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.008480322 -0.025238841 -0.026211606</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.068504992</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018208721</scalar>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95505637710</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509573782</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039360717</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509320781</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002530013</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509604644</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002838635</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509608707</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040629</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509611163</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024560</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509611280</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001173</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509611299</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509611320</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509611294</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000256</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">-1903.95509611</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.895268712820e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.331987341332e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.085552961868e+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=      595058 IEndB=      595058 NGot=  4160749568 MDV=  4160361683</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=  4160361683 LenY=  4160171146</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l601.kinetic">
<module>
<scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
<array dataType="xsd:integer" dictRef="x:serial" size="436">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436</array>
<array dataType="xsd:string" dictRef="x:label" size="436">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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</module>
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</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT35682.300S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Wed Jun  7 09:44:46 2017</scalar>
</property>
<property>
<module cmlx:templateRef="l601.grossorbpop">
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</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
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<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
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</list>
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</module>
</property>
<property dictRef="cc:popanal">
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<module cmlx:templateRef="l601.orbital.closedshell">
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<scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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<scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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<scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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<scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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</list>
</module>
<array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
</module>
</property>
<property>
<module cmlx:templateRef="l601.grossorbpop">
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</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
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<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
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</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">-6.71493996e-05 -6.12318387e-01 -2.67200814e-05</array>
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<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">
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<scalar dataType="xsd:double" dictRef="x:dipole">1.5564</scalar>
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<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 19.1642 0.0002</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-43.2750 22.2302 21.0448 0.0000 19.1642 0.0002</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0145 7.4593 -0.0063 0.0009 -0.5303 -0.0005 -0.0031 -41.0275 0.0003 135.7454</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20703.3640 -5302.2109 -4161.7718 -0.0197 769.8827 -0.0016 0.0084 -352.3336 0.0016 -3555.7464 -3620.0686 -1268.8846 0.0076 -11.8942 -0.0053</array>
</list>
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</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">-1903.9550961</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.474E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.711E-6</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">-32.1739098,16.5275862,15.6463236,0.000033,14.2480889,0.0001144</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C30H18O10)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-0.0000671 -0.6123184 -0.0000267</array>
<array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
</module>
</module>
<molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
<atomArray>
<atom elementType="O" id="a1" x3="0.64874896" y3="-3.22766956" z3="1.83826219">
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.0" size="3">0.000009178 -0.000008181 0.000005032</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.1" size="3">-0.000009046 -0.000008236 -0.000005051</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.2" size="3">-0.000001605 0.000003265 0.000007304</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.3" size="3">0.000002093 0.000003716 -0.000006807</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.4" size="3">-0.000003965 0.000003373 0.000001157</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.5" size="3">0.000003639 0.000003899 -0.000001766</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.6" size="3">0.000004315 0.000007961 -0.000007613</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.7" size="3">-0.000006545 -0.000000374 0.000003919</array>
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<property dictRef="cc:force">
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.9" size="3">0.000001046 0.000006557 0.000007633</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.10" size="3">0.000007853 -0.000004317 0.000002452</array>
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.14" size="3">0.000001615 0.000011790 -0.000000359</array>
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.19" size="3">0.000002484 0.000013232 -0.000006921</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.20" size="3">-0.000008695 -0.000001687 0.000013850</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.21" size="3">0.000008050 -0.000004578 -0.000012332</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.22" size="3">-0.000012467 0.000012667 -0.000014913</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.23" size="3">0.000012452 0.000012568 0.000014660</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.24" size="3">-0.000008252 -0.000016548 -0.000005305</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.25" size="3">0.000001143 -0.000009912 0.000000652</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.26" size="3">0.000018604 -0.000006538 -0.000003549</array>
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<property dictRef="cml:molmass">
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</module>
</module>
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-KIMIK2123</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CBGUSER</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">000073071</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">7-Jun-2017</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">24-Apr-2013</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
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<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H18O10)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RPBEPBE</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">SDD</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#p</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq=noraman</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">PBEPBE/SDD</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
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<atom elementType="H" id="a52" x3="5.39682" y3="4.16181" z3="3.41519"/>
<atom elementType="H" id="a53" x3="3.63057" y3="4.40592" z3="3.30651"/>
<atom elementType="H" id="a54" x3="4.28226" y3="3.13149" z3="4.35963"/>
<atom elementType="H" id="a55" x3="-3.4904" y3="-2.61202" z3="3.99878"/>
<atom elementType="H" id="a56" x3="3.4904" y3="-2.6120" z3="-3.99878"/>
<atom elementType="H" id="a57" x3="-6.14231" y3="0.80243" z3="1.32947"/>
<atom elementType="H" id="a58" x3="6.14226" y3="0.80244" z3="-1.3295"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a23" order="S"/>
<bond atomRefs2="a1 a47" order="S"/>
<bond atomRefs2="a2 a24" order="S"/>
<bond atomRefs2="a2 a48" order="S"/>
<bond atomRefs2="a3 a27" order="S"/>
<bond atomRefs2="a3 a55" order="S"/>
<bond atomRefs2="a4 a28" order="S"/>
<bond atomRefs2="a4 a56" order="S"/>
<bond atomRefs2="a5 a19" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a25" order="S"/>
<bond atomRefs2="a8 a26" order="S"/>
<bond atomRefs2="a9 a33" order="S"/>
<bond atomRefs2="a9 a57" order="S"/>
<bond atomRefs2="a10 a34" order="S"/>
<bond atomRefs2="a10 a58" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a23" order="S"/>
<bond atomRefs2="a11 a13" order="S"/>
<bond atomRefs2="a12 a24" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a13 a19" order="S"/>
<bond atomRefs2="a13 a15" order="S"/>
<bond atomRefs2="a14 a20" order="S"/>
<bond atomRefs2="a14 a16" order="S"/>
<bond atomRefs2="a15 a25" order="S"/>
<bond atomRefs2="a15 a27" order="S"/>
<bond atomRefs2="a16 a26" order="S"/>
<bond atomRefs2="a16 a28" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a21" order="S"/>
<bond atomRefs2="a17 a31" order="S"/>
<bond atomRefs2="a18 a20" order="S"/>
<bond atomRefs2="a18 a22" order="S"/>
<bond atomRefs2="a18 a32" order="S"/>
<bond atomRefs2="a21 a25" order="S"/>
<bond atomRefs2="a21 a33" order="S"/>
<bond atomRefs2="a22 a26" order="S"/>
<bond atomRefs2="a22 a34" order="S"/>
<bond atomRefs2="a23 a29" order="S"/>
<bond atomRefs2="a24 a30" order="S"/>
<bond atomRefs2="a27 a29" order="S"/>
<bond atomRefs2="a28 a30" order="S"/>
<bond atomRefs2="a29 a41" order="S"/>
<bond atomRefs2="a30 a42" order="S"/>
<bond atomRefs2="a31 a35" order="S"/>
<bond atomRefs2="a31 a43" order="S"/>
<bond atomRefs2="a32 a36" order="S"/>
<bond atomRefs2="a32 a44" order="S"/>
<bond atomRefs2="a33 a37" order="S"/>
<bond atomRefs2="a34 a38" order="S"/>
<bond atomRefs2="a35 a39" order="S"/>
<bond atomRefs2="a35 a37" order="S"/>
<bond atomRefs2="a36 a40" order="S"/>
<bond atomRefs2="a36 a38" order="S"/>
<bond atomRefs2="a37 a45" order="S"/>
<bond atomRefs2="a38 a46" order="S"/>
<bond atomRefs2="a39 a50" order="S"/>
<bond atomRefs2="a39 a51" order="S"/>
<bond atomRefs2="a39 a49" order="S"/>
<bond atomRefs2="a40 a53" order="S"/>
<bond atomRefs2="a40 a54" order="S"/>
<bond atomRefs2="a40 a52" order="S"/>
</bondArray>
<formula concise="C 30 H 18 O 10"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">520.3149999999996</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>
</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-20417.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=000073071-Freq.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000073071</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="58">16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="58">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="58">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
</list>
<module cmlx:templateRef="l103.trust">
<scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
<scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
<scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
<scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
<scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
</list>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000042 0.000011 0.020469 0.007610</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">-2.467420e-07</scalar>
</list>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">4435.0965468871</scalar>
<module cmlx:templateRef="symaddnuc">
<scalar dataType="xsd:integer" dictRef="cc:basiscount">436</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1032</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">436</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">139</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">139</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H18O10</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="O" id="a1" x3="-0.656442" y3="-3.228017" z3="-1.835441">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="0.656458" y3="-3.227907" z3="1.8356">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a3" x3="3.73797" y3="-1.983544" z3="-3.292335">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="-3.737961" y3="-1.98339" z3="3.292429">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a5" x3="0.959974" y3="0.138754" z3="1.735442">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a6" x3="-0.95999" y3="0.138645" z3="-1.735478">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="5.104499" y3="-0.228482" z3="-1.886539">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="-5.104506" y3="-0.228374" z3="1.886536">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="6.396748" y3="1.526627" z3="-0.647754">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a10" x3="-6.396721" y3="1.526632" z3="0.64772">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="0.581231" y3="-1.591879" z3="-0.477365">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-0.58123" y3="-1.591858" z3="0.477431">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="1.784966" y3="-0.851225" z3="-0.312967">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="-1.784969" y3="-0.851219" z3="0.312995">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="2.871716" y3="-0.958842" z3="-1.254837">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-2.871721" y3="-0.958794" z3="1.25487">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="3.104985" y3="0.926417" z3="0.993062">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="-3.104989" y3="0.926361" z3="-0.99312">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="1.888988" y3="0.081156" z3="0.86428">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="-1.888994" y3="0.081104" z3="-0.864301">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="4.165604" y3="0.794252" z3="0.049588">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="-4.165601" y3="0.794237" z3="-0.049637">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="0.4824" y3="-2.470427" z3="-1.602574">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="-0.482392" y3="-2.47034" z3="1.602689">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="4.092139" y3="-0.146183" z3="-1.075048">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="-4.092154" y3="-0.14616" z3="1.075026">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="2.714713" y3="-1.853521" z3="-2.363581">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="-2.714709" y3="-1.853409" z3="2.363665">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="1.530667" y3="-2.606692" z3="-2.51975">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a30" x3="-1.530657" y3="-2.606561" z3="2.519876">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="3.199722" y3="1.83933" z3="2.059944">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="-3.199736" y3="1.839229" z3="-2.06004">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="5.336962" y3="1.609271" z3="0.216481">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="-5.336956" y3="1.60925" z3="-0.216543">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="4.356798" y3="2.654531" z3="2.221624">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="-4.356812" y3="2.654428" z3="-2.22174">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a37" x3="5.413446" y3="2.527808" z3="1.2982">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="-5.413454" y3="2.527743" z3="-1.2983">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="4.439631" y3="3.640784" z3="3.370182">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="-4.439642" y3="3.640657" z3="-3.370318">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="1.398269" y3="-3.291043" z3="-3.365221">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-1.398251" y3="-3.290864" z3="3.365385">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="2.363028" y3="1.906056" z3="2.762768">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-2.36305" y3="1.905923" z3="-2.762876">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="6.320895" y3="3.132937" z3="1.389406">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-6.320904" y3="3.132868" z3="-1.389521">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="-1.35563" y3="-3.008127" z3="-1.1619">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="1.355642" y3="-3.008051" z3="1.162046">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="5.410975" y3="4.161761" z3="3.392285">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="3.644201" y3="4.405469" z3="3.291384">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="4.300824" y3="3.131168" z3="4.341596">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="-5.411102" y3="4.16141" z3="-3.392616">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="-3.644411" y3="4.40553" z3="-3.29135">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a54" x3="-4.300513" y3="3.131078" z3="-4.341703">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a55" x3="3.473607" y3="-2.612409" z3="-4.01332">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a56" x3="-3.47359" y3="-2.612212" z3="4.013449">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a57" x3="6.136686" y3="0.802107" z3="-1.355238">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a58" x3="-6.136627" y3="0.802156" z3="1.355235">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a23" order="S"/>
<bond atomRefs2="a1 a47" order="S"/>
<bond atomRefs2="a2 a24" order="S"/>
<bond atomRefs2="a2 a48" order="S"/>
<bond atomRefs2="a3 a27" order="S"/>
<bond atomRefs2="a3 a55" order="S"/>
<bond atomRefs2="a4 a28" order="S"/>
<bond atomRefs2="a4 a56" order="S"/>
<bond atomRefs2="a5 a19" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a25" order="S"/>
<bond atomRefs2="a8 a26" order="S"/>
<bond atomRefs2="a9 a33" order="S"/>
<bond atomRefs2="a9 a57" order="S"/>
<bond atomRefs2="a10 a34" order="S"/>
<bond atomRefs2="a10 a58" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a23" order="S"/>
<bond atomRefs2="a11 a13" order="S"/>
<bond atomRefs2="a12 a24" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a13 a19" order="S"/>
<bond atomRefs2="a13 a15" order="S"/>
<bond atomRefs2="a14 a20" order="S"/>
<bond atomRefs2="a14 a16" order="S"/>
<bond atomRefs2="a15 a25" order="S"/>
<bond atomRefs2="a15 a27" order="S"/>
<bond atomRefs2="a16 a26" order="S"/>
<bond atomRefs2="a16 a28" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a21" order="S"/>
<bond atomRefs2="a17 a31" order="S"/>
<bond atomRefs2="a18 a20" order="S"/>
<bond atomRefs2="a18 a22" order="S"/>
<bond atomRefs2="a18 a32" order="S"/>
<bond atomRefs2="a21 a25" order="S"/>
<bond atomRefs2="a21 a33" order="S"/>
<bond atomRefs2="a22 a26" order="S"/>
<bond atomRefs2="a22 a34" order="S"/>
<bond atomRefs2="a23 a29" order="S"/>
<bond atomRefs2="a24 a30" order="S"/>
<bond atomRefs2="a27 a29" order="S"/>
<bond atomRefs2="a28 a30" order="S"/>
<bond atomRefs2="a29 a41" order="S"/>
<bond atomRefs2="a30 a42" order="S"/>
<bond atomRefs2="a31 a35" order="S"/>
<bond atomRefs2="a31 a43" order="S"/>
<bond atomRefs2="a32 a36" order="S"/>
<bond atomRefs2="a32 a44" order="S"/>
<bond atomRefs2="a33 a37" order="S"/>
<bond atomRefs2="a34 a38" order="S"/>
<bond atomRefs2="a35 a39" order="S"/>
<bond atomRefs2="a35 a37" order="S"/>
<bond atomRefs2="a36 a40" order="S"/>
<bond atomRefs2="a36 a38" order="S"/>
<bond atomRefs2="a37 a45" order="S"/>
<bond atomRefs2="a38 a46" order="S"/>
<bond atomRefs2="a39 a50" order="S"/>
<bond atomRefs2="a39 a51" order="S"/>
<bond atomRefs2="a39 a49" order="S"/>
<bond atomRefs2="a40 a53" order="S"/>
<bond atomRefs2="a40 a54" order="S"/>
<bond atomRefs2="a40 a52" order="S"/>
</bondArray>
<formula concise="C 30 H 18 O 10"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">520.3149999999996</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1308338 0.0560718 0.0549417</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= 38226 NPrTT= 200922 LenC2= 29074 LenP2D= 86104.</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= 436 RedAO= T EigKep= 9.95D-05 NBF= 436</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 436 1.00D-06 EigRej= -1.00D+00 NBFU= 436</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= 401 401 402 403 403 MxSgAt= 58 MxSgA2= 58.</array>
</list>
</module>
</module>
<module cmlx:templateRef="l303.basis">
<list cmlx:templateRef="l303">
<scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
</list>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.30451938625</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.47992446867</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175405082413</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.62211423369</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142189765028</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1902.59729787652</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">1.024816357171</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.87850802471</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.281210148188</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.93485474997</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056346725256</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.94999316172</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015138411753</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95572492328</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005731761557</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95592172114</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196797862</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95595369783</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031976695</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95594076197</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012935864</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95592322858</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017533385</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95600014428</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076915696</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95601414308</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013998803</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95601451922</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000376135</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95500517965</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001009339569</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509725099</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092071346</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509703897</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000212029</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509729484</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255874</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509732769</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032850</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509733531</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007625</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509733622</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000904</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509733631</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509733635</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1903.95509733642</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</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">-1903.95509734</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.895268708642e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.331987319384e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.085552840971e+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=      595770 IEndB=      595770 NGot=  4160749568 MDV=  4160360971</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=  4160360971 LenY=  4160170434</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l1101">
<list cmlx:templateRef="l1101">
<scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160748548 using IRadAn= 2.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 620000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 4.13D-14 1.00D-09 XBig12= 2.58D+03 2.63D+01.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 4.13D-14 1.00D-09 XBig12= 7.46D+02 4.74D+00.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 4.13D-14 1.00D-09 XBig12= 2.21D+00 1.32D-01.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 4.13D-14 1.00D-09 XBig12= 2.61D-03 2.87D-03.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 4 Test12= 4.13D-14 1.00D-09 XBig12= 8.30D-07 4.94D-05.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 5 Test12= 4.13D-14 1.00D-09 XBig12= 1.25D-10 4.65D-07.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.13D-14 1.00D-09 XBig12= 3.33D-14 1.32D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 885 with 177 vectors.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 447.47 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">586.546 -0.002 369.712 -14.437 0.000 386.150</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1269.907 -0.010 767.948 -164.620 0.004 903.653</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">PT15656.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Wed Jun  7 10:17:48 2017</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="139">-18.82274 -18.82274 -18.82011 -18.82011 -18.78122 -18.78121 -18.77066 -18.77066 -18.76823 -18.76823 -10.01003 -10.01003 -10.00852 -10.00851 -10.00805 -10.00804 -10.00562 -10.00562 -9.98746 -9.98745 -9.96041 -9.96028 -9.95914 -9.95914 -9.94887 -9.94887 -9.94189 -9.94189 -9.93929 -9.93929 -9.93872 -9.93872 -9.93361 -9.93361 -9.92105 -9.92105 -9.91995 -9.91995 -9.90544 -9.90544 -1.00949 -1.00641 -1.00517 -1.00452 -0.98173 -0.98172 -0.96588 -0.96454 -0.94669 -0.94669 -0.82593 -0.81638 -0.80397 -0.80051 -0.75291 -0.75013 -0.74398 -0.71717 -0.71681 -0.70199 -0.69736 -0.69254 -0.65717 -0.65696 -0.64356 -0.62747 -0.61640 -0.60971 -0.59380 -0.59050 -0.57042 -0.56051 -0.55810 -0.55660 -0.54955 -0.53720 -0.50562 -0.50075 -0.49011 -0.48483 -0.48371 -0.47088 -0.46827 -0.46723 -0.46607 -0.45585 -0.44558 -0.44539 -0.43381 -0.42216 -0.41884 -0.41802 -0.41445 -0.41152 -0.39943 -0.39736 -0.39568 -0.39131 -0.38962 -0.38461 -0.38455 -0.38190 -0.38035 -0.37354 -0.37146 -0.37005 -0.36553 -0.36303 -0.36072 -0.35662 -0.35660 -0.34486 -0.34385 -0.33989 -0.33963 -0.33892 -0.33850 -0.33150 -0.33149 -0.33110 -0.32819 -0.30582 -0.30579 -0.30228 -0.30063 -0.29258 -0.29025 -0.24752 -0.24691 -0.24411 -0.24373 -0.23861 -0.23792 -0.22182 -0.22118 -0.21385 -0.21266 -0.20841 -0.20652</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="297">-0.14466 -0.14322 -0.09543 -0.09180 -0.06587 -0.06103 -0.04943 -0.04768 -0.00407 -0.00355 0.00107 0.00458 0.01080 0.01261 0.02183 0.02912 0.07112 0.07347 0.07544 0.07742 0.08465 0.08683 0.09169 0.09342 0.10040 0.10689 0.12396 0.12593 0.12844 0.13272 0.13429 0.13714 0.14408 0.14533 0.14887 0.14949 0.15074 0.15506 0.15806 0.16281 0.16879 0.16914 0.17455 0.17532 0.18121 0.18417 0.19036 0.19217 0.20412 0.20923 0.20954 0.21506 0.21702 0.22529 0.22570 0.22585 0.22962 0.23536 0.23630 0.23882 0.24256 0.24872 0.25085 0.25498 0.25539 0.25549 0.26240 0.26273 0.26872 0.26996 0.27598 0.27724 0.27990 0.28528 0.28649 0.28894 0.29441 0.30162 0.30201 0.30917 0.31197 0.31250 0.31313 0.31828 0.32835 0.33321 0.33698 0.34104 0.34463 0.34714 0.35072 0.35342 0.35540 0.35644 0.36013 0.36362 0.36832 0.36885 0.37328 0.37446 0.37642 0.37699 0.38286 0.38359 0.38526 0.39157 0.39304 0.39334 0.40410 0.40697 0.41189 0.41291 0.41658 0.41678 0.42471 0.42633 0.42867 0.43840 0.45358 0.45463 0.45628 0.46396 0.46461 0.46783 0.47639 0.47755 0.48030 0.48660 0.49955 0.50100 0.50122 0.50597 0.51170 0.51258 0.51259 0.51651 0.52663 0.53490 0.54850 0.55219 0.55574 0.56257 0.56865 0.57122 0.58680 0.59318 0.59855 0.59927 0.60353 0.60665 0.62213 0.62618 0.63707 0.65062 0.65182 0.65585 0.66270 0.66852 0.67171 0.68113 0.68438 0.70121 0.70734 0.71308 0.71982 0.72167 0.72777 0.73520 0.74395 0.75194 0.76071 0.77195 0.77457 0.77686 0.77963 0.78082 0.80604 0.81468 0.81756 0.83854 0.83860 0.84600 0.85688 0.85746 0.85858 0.86931 0.86973 0.87317 0.87704 0.88866 0.89204 0.90494 0.90825 0.92899 0.92989 0.94905 0.95320 0.95685 0.96002 0.98361 0.98875 0.99208 0.99919 1.00948 1.00981 1.01800 1.02211 1.02441 1.03070 1.03652 1.04605 1.05039 1.05568 1.05642 1.05657 1.06732 1.07320 1.09212 1.09219 1.09800 1.10175 1.12222 1.12478 1.14634 1.14934 1.16916 1.18316 1.19419 1.19735 1.20863 1.21512 1.22769 1.24148 1.25677 1.26432 1.27356 1.28048 1.28765 1.29345 1.31163 1.32190 1.33297 1.34430 1.35990 1.36297 1.42150 1.42586 1.66840 1.68591 1.70483 1.72979 1.74346 1.77061 1.77273 1.77878 1.79253 1.82536 22.21375 22.35435 22.43098 22.44202 22.50042 22.50418 22.54603 22.54932 22.55492 22.56267 22.59767 22.60307 22.60712 22.62642 22.62824 22.63227 22.66483 22.67003 22.70163 22.70203 22.71092 22.71582 22.71646 22.72315 22.72864 22.73523 22.78727 22.79237 22.79268 22.80094 41.48621 41.50249 41.50549 41.52405 41.53656 41.54211 41.54719 41.54962 41.57681 41.58789</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="58">-0.375502 -0.375503 -0.363264 -0.363265 -0.188121 -0.188120 -0.296550 -0.296560 -0.390870 -0.390868 -0.005025 -0.005030 0.239007 0.239003 0.146110 0.146118 0.370093 0.370102 -0.301444 -0.301437 0.009110 0.009085 0.244486 0.244486 0.005877 0.005892 0.154674 0.154675 -0.621323 -0.621325 -0.571933 -0.571939 0.157244 0.157246 0.517343 0.517340 -0.580123 -0.580114 -0.809804 -0.809804 0.255693 0.255693 0.293310 0.293310 0.267645 0.267645 0.380610 0.380610 0.231565 0.239911 0.237457 0.231565 0.239916 0.237452 0.366982 0.366982 0.386844 0.386843</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="40">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="40">0.005108 0.005107 0.003718 0.003718 -0.188121 -0.188120 -0.296550 -0.296560 -0.004025 -0.004025 -0.005025 -0.005030 0.239007 0.239003 0.146110 0.146118 0.370093 0.370102 -0.301444 -0.301437 0.009110 0.009085 0.244486 0.244486 0.005877 0.005892 0.154674 0.154675 -0.365630 -0.365632 -0.278623 -0.278628 0.157244 0.157246 0.517343 0.517340 -0.312478 -0.312469 -0.100872 -0.100871</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">6.32938005e-05 -6.12322459e-01 4.22134422e-05</array>
</module>
</property>
<property>
<module cmlx:templateRef="l716.polarizability">
<array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">5.86545562e+02 -1.66071421e-03 3.69712379e+02 -1.44370435e+01 3.98711531e-04 3.86150190e+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">-12.0595 -8.4002 -0.0005 -0.0003 0.0003 2.2081 11.3538 21.3545 22.0669</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
<array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
<array dataType="xsd:double" dictRef="cc:frequency" size="168">11.2094 21.2976 22.0014 34.3104 47.0702 50.6071 56.4241 56.7163 59.2408 86.7658 97.6433 111.5124 112.0987 134.3554 136.3941 158.6222 167.5052 168.6813 206.4804 210.1087 228.7975 229.3844 241.5404 242.2751 247.2625 252.9190 278.5937 283.8606 305.6778 306.4789 320.3354 322.9862 356.7572 357.7609 372.2167 376.0210 401.2464 403.4097 413.3832 415.9238 434.6188 436.1340 444.8451 447.7923 452.7386 457.2730 466.4306 470.0995 491.0353 512.8530 516.9244 532.2305 534.9520 542.0820 544.1926 545.2872 549.1655 573.1243 573.6987 591.5329 597.5816 616.7869 618.2509 628.0365 635.5688 637.8350 680.6622 692.4780 719.1040 729.3482 736.3961 744.6780 757.2549 758.4673 772.1064 828.9385 837.5086 839.2027 857.3829 859.5083 883.3426 887.4779 887.5155 896.9365 924.9343 925.7932 936.1248 936.1748 977.1718 977.2158 985.5202 988.2836 1011.4860 1016.0673 1016.6044 1050.8909 1050.9953 1089.5383 1102.2066 1105.9168 1113.1903 1150.3714 1156.3412 1164.2758 1165.3280 1175.1357 1187.0043 1198.7882 1221.6565 1234.7501 1237.0303 1260.7774 1278.4036 1291.7978 1314.3816 1319.2750 1326.5019 1328.5805 1361.7838 1366.7002 1381.6043 1388.8653 1398.0131 1398.8836 1406.1820 1406.2628 1410.8852 1422.7050 1431.1078 1433.2615 1454.0561 1460.8387 1462.4279 1468.1827 1468.1938 1469.9178 1475.7323 1475.7598 1532.2701 1535.3628 1549.0366 1549.3513 1562.9164 1564.2995 1575.5722 1577.4099 1616.7727 1619.2866 1635.5118 1638.0840 2638.9438 2639.0338 2982.9679 2982.9916 3061.8754 3061.8917 3095.5127 3095.5269 3147.3605 3147.3937 3153.2713 3153.2826 3160.8447 3160.8624 3474.0155 3479.1887 3530.0808 3530.1710</array>
<array dataType="xsd:double" dictRef="cc:redmass" size="168">6.4423 6.1393 7.9008 6.5407 4.7682 4.3501 1.1381 1.1722 8.4669 8.2817 7.6068 7.4766 7.3863 5.7620 5.6996 7.8128 5.8377 5.8491 6.3581 6.2845 4.7129 4.7401 5.1898 5.2100 4.4598 4.6193 6.6024 7.0537 5.5199 5.6409 5.7805 6.1729 5.5523 5.7194 6.9708 6.3142 5.7408 5.6357 5.9617 9.0505 1.3240 1.4340 6.8727 7.5378 9.5568 7.4141 4.7815 4.6466 1.1313 6.3914 7.4597 1.1366 9.7646 7.2116 4.1794 5.1375 5.2160 4.4512 4.5076 6.7537 6.2698 4.8832 4.8926 6.3665 4.9907 4.3190 5.3530 5.2203 4.7978 4.0495 5.7940 8.3527 7.4488 7.6935 8.3800 9.0026 3.3619 3.2901 1.8387 1.8641 6.3804 1.6501 1.6619 6.1647 7.4169 7.6487 1.5414 1.5261 1.0666 1.0665 2.3055 2.2290 6.2694 2.2460 2.2353 1.5842 1.5842 4.9778 3.5457 3.7060 3.9639 2.3972 1.7626 1.4431 1.2307 1.8353 1.8230 2.1248 1.7564 1.6152 1.6493 2.2367 2.2657 2.5638 6.6186 7.8537 6.5980 7.5291 5.0422 4.8889 4.6415 3.9327 1.4995 1.5442 2.5755 2.9094 7.9117 5.7699 7.7682 6.5796 3.7382 6.0136 5.6237 1.0457 1.0456 4.4464 1.1455 1.1513 8.2851 9.4584 3.7299 3.9043 4.0799 3.6646 5.5622 6.2450 6.2243 5.9979 6.2745 6.4713 1.0716 1.0716 1.0376 1.0376 1.0972 1.0972 1.0992 1.0992 1.0924 1.0923 1.0916 1.0916 1.0926 1.0926 1.0643 1.0649 1.0657 1.0657</array>
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