<?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-KIMIK2030</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CBGUSER</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">000071736</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">8-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="Cl" id="a1" x3="6.8652" y3="2.9024" z3="1.4140"/>
<atom elementType="Cl" id="a2" x3="2.1676" y3="3.3712" z3="-1.4522"/>
<atom elementType="S" id="a3" x3="0.7979" y3="-0.1661" z3="1.1968"/>
<atom elementType="S" id="a4" x3="-3.5904" y3="0.9101" z3="-0.4359"/>
<atom elementType="S" id="a5" x3="-6.0773" y3="2.5090" z3="-1.1627"/>
<atom elementType="O" id="a6" x3="0.2477" y3="-4.0990" z3="-1.2203"/>
<atom elementType="O" id="a7" x3="-3.2192" y3="-3.5335" z3="0.1376"/>
<atom elementType="O" id="a8" x3="4.4824" y3="-2.3145" z3="0.9904"/>
<atom elementType="O" id="a9" x3="-2.7058" y3="-2.4163" z3="-1.7907"/>
<atom elementType="O" id="a10" x3="4.4731" y3="4.2861" z3="0.2394"/>
<atom elementType="N" id="a11" x3="-0.3323" y3="-2.3970" z3="0.3052"/>
<atom elementType="N" id="a12" x3="2.6360" y3="-2.0414" z3="-0.3897"/>
<atom elementType="N" id="a13" x3="4.6865" y3="0.3254" z3="-0.7577"/>
<atom elementType="N" id="a14" x3="-5.9331" y3="0.9634" z3="0.8762"/>
<atom elementType="N" id="a15" x3="-7.2105" y3="1.4955" z3="0.8998"/>
<atom elementType="C" id="a16" x3="0.6581" y3="-1.9663" z3="1.2751"/>
<atom elementType="C" id="a17" x3="1.6814" y3="-2.7711" z3="0.4442"/>
<atom elementType="C" id="a18" x3="0.4442" y3="-3.2945" z3="-0.3398"/>
<atom elementType="C" id="a19" x3="-1.5970" y3="-1.9059" z3="0.2490"/>
<atom elementType="C" id="a20" x3="-1.9446" y3="-0.7710" z3="0.9012"/>
<atom elementType="C" id="a21" x3="-0.9469" y3="0.1009" z3="1.6603"/>
<atom elementType="C" id="a22" x3="-3.3444" y3="-0.2073" z3="0.9541"/>
<atom elementType="C" id="a23" x3="3.9761" y3="-1.8737" z3="-0.0383"/>
<atom elementType="C" id="a24" x3="-2.5546" y3="-2.6255" z3="-0.6039"/>
<atom elementType="C" id="a25" x3="4.7401" y3="-1.0794" z3="-1.0741"/>
<atom elementType="C" id="a26" x3="5.6509" y3="0.9326" z3="0.0518"/>
<atom elementType="C" id="a27" x3="3.6284" y3="1.1343" z3="-1.1820"/>
<atom elementType="C" id="a28" x3="-5.2601" y3="1.4163" z3="-0.1443"/>
<atom elementType="C" id="a29" x3="5.6469" y3="2.2207" z3="0.4204"/>
<atom elementType="C" id="a30" x3="3.4907" y3="2.4356" z3="-0.8949"/>
<atom elementType="C" id="a31" x3="4.5319" y3="3.0965" z3="-0.0512"/>
<atom elementType="C" id="a32" x3="-7.4158" y3="2.3169" z3="-0.1073"/>
<atom elementType="C" id="a33" x3="-8.6729" y3="3.0457" z3="-0.3703"/>
<atom elementType="H" id="a34" x3="0.4808" y3="-2.3746" z3="2.2771"/>
<atom elementType="H" id="a35" x3="2.1653" y3="-3.5742" z3="1.0140"/>
<atom elementType="H" id="a36" x3="-1.0579" y3="-0.0748" z3="2.7360"/>
<atom elementType="H" id="a37" x3="-1.1491" y3="1.1608" z3="1.4749"/>
<atom elementType="H" id="a38" x3="2.3185" y3="-1.6301" z3="-1.2643"/>
<atom elementType="H" id="a39" x3="-3.5048" y3="0.3164" z3="1.9037"/>
<atom elementType="H" id="a40" x3="-4.0854" y3="-1.0130" z3="0.9127"/>
<atom elementType="H" id="a41" x3="4.3391" y3="-1.2775" z3="-2.0762"/>
<atom elementType="H" id="a42" x3="5.7730" y3="-1.4498" z3="-1.0905"/>
<atom elementType="H" id="a43" x3="-3.8719" y3="-4.0376" z3="-0.3937"/>
<atom elementType="H" id="a44" x3="6.4337" y3="0.2515" z3="0.3699"/>
<atom elementType="H" id="a45" x3="2.9023" y3="0.6085" z3="-1.7932"/>
<atom elementType="H" id="a46" x3="-9.4199" y3="2.8119" z3="0.3952"/>
<atom elementType="H" id="a47" x3="-9.0930" y3="2.7667" z3="-1.3421"/>
<atom elementType="H" id="a48" x3="-8.5098" y3="4.1282" z3="-0.3573"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a29" order="S"/>
<bond atomRefs2="a2 a30" order="S"/>
<bond atomRefs2="a3 a21" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a4 a22" order="S"/>
<bond atomRefs2="a4 a28" order="S"/>
<bond atomRefs2="a5 a32" order="S"/>
<bond atomRefs2="a5 a28" order="S"/>
<bond atomRefs2="a6 a18" order="S"/>
<bond atomRefs2="a7 a24" order="S"/>
<bond atomRefs2="a7 a43" order="S"/>
<bond atomRefs2="a8 a23" order="S"/>
<bond atomRefs2="a9 a24" order="S"/>
<bond atomRefs2="a10 a31" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a18" order="S"/>
<bond atomRefs2="a12 a17" order="S"/>
<bond atomRefs2="a12 a23" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a25" order="S"/>
<bond atomRefs2="a13 a26" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a32" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a34" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a17 a35" order="S"/>
<bond atomRefs2="a19 a24" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a20 a22" order="S"/>
<bond atomRefs2="a21 a36" order="S"/>
<bond atomRefs2="a21 a37" order="S"/>
<bond atomRefs2="a22 a39" order="S"/>
<bond atomRefs2="a22 a40" order="S"/>
<bond atomRefs2="a23 a25" order="S"/>
<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a25 a41" order="S"/>
<bond atomRefs2="a26 a29" order="S"/>
<bond atomRefs2="a26 a44" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a45" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a33 a47" order="S"/>
<bond atomRefs2="a33 a46" order="S"/>
<bond atomRefs2="a33 a48" order="S"/>
</bondArray>
<formula concise="C 18 H 15 Cl 2 N 5 O 5 S 3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">533.3240999999999</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-1253.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=000071736.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000071736</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="48">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</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="48">35 35 32 32 32 16 16 16 16 16 14 14 14 14 14 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</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="48">34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="48">3 3 0 0 0 0 0 0 0 0 2 2 2 2 2 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</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 3 4 4 5 5 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 25 25 26 26 27 27 29 30 32 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="51">29 30 16 21 22 28 28 32 18 24 43 23 24 31 16 18 19 17 23 38 25 26 27 15 28 32 17 34 18 35 20 24 21 22 36 37 39 40 25 41 42 29 44 30 45 31 31 33 46 47 48</array>
<array dataType="xsd:double" dictRef="cc:distance" size="51">1.7135 1.7136 1.8073 1.825 1.8003 1.7689 1.7026 1.7153 1.2088 1.3476 0.981 1.2284 1.2145 1.226 1.4516 1.3507 1.3579 1.4626 1.3955 1.0173 1.441 1.3979 1.3978 1.384 1.3036 1.3157 1.5444 1.0964 1.5554 1.0972 1.3543 1.4705 1.527 1.51 1.0956 1.0948 1.0962 1.0954 1.5124 1.0974 1.0974 1.3398 1.0853 1.3397 1.085 1.4942 1.4942 1.4767 1.0948 1.0949 1.0948</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="87">16 22 28 24 16 16 18 17 17 23 25 25 26 15 14 3 3 3 11 11 17 12 12 12 16 16 18 6 6 11 11 11 20 19 19 21 3 3 3 20 20 36 4 4 4 20 20 39 8 8 12 7 7 9 13 13 13 23 23 41 13 13 29 13 13 30 4 4 5 1 1 26 2 2 27 10 10 29 5 5 15 32 32 32 46 46 47</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="87">3 4 5 7 11 11 11 12 12 12 13 13 13 14 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 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 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="87">21 28 32 43 18 19 19 23 38 38 26 27 27 28 32 11 17 34 17 34 34 16 18 35 18 35 35 11 17 17 20 24 24 21 22 22 20 36 37 36 37 37 20 39 40 39 40 40 12 25 25 9 19 19 23 41 42 41 42 42 29 44 44 30 45 45 5 14 14 26 31 31 27 31 31 29 30 30 15 33 33 46 47 48 47 48 48</array>
<array dataType="xsd:double" dictRef="cc:angle" size="87">93.4841 100.3296 86.2522 112.1081 97.122 123.7671 139.1109 122.8985 119.2219 117.879 121.6653 121.7125 116.5286 110.8711 111.7767 108.6249 116.3906 115.0258 86.4442 112.942 113.8759 118.6342 113.5569 111.9275 85.3829 113.2193 111.4859 134.1561 136.0903 89.5979 121.4794 116.9721 121.4841 123.3785 124.5859 112.0315 114.5111 108.8305 105.9742 109.2881 110.3597 107.6264 109.3495 110.6283 109.5662 110.1413 110.5602 106.567 124.3024 123.6273 112.0702 126.323 109.3752 124.3017 110.049 111.2785 111.5511 110.2426 107.964 105.6258 125.0904 113.2502 121.6595 125.0894 113.3983 121.5102 122.5534 121.1253 116.3213 122.6756 118.7102 118.614 122.6834 118.6957 118.6207 121.9858 121.9778 116.0361 114.7787 119.9621 125.2591 110.5432 111.0363 111.0421 107.7214 107.7277 108.6428</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="123">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="123">21 21 21 16 16 16 28 28 28 22 22 32 32 28 28 43 43 18 18 18 19 19 19 16 16 19 19 16 16 18 18 23 23 23 38 38 38 17 17 38 38 26 26 26 27 27 27 25 25 27 27 25 25 26 26 28 15 15 14 14 3 3 3 11 11 11 34 34 34 12 12 16 16 35 35 11 11 24 24 11 11 20 20 19 19 19 22 22 22 19 19 19 21 21 21 8 8 8 12 12 12 13 13 44 44 13 13 45 45 1 1 26 26 2 2 27 27 5 5 5 15 15 15</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="123">3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="123">16 16 16 21 21 21 22 22 22 28 28 28 28 32 32 24 24 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 23 23 23 23 25 25 25 25 25 25 26 26 26 26 27 27 27 27 15 28 28 32 32 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 24 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 33 33 33 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="123">11 17 34 20 36 37 20 39 40 5 14 4 14 15 33 9 19 3 17 34 3 17 34 6 17 6 17 20 24 20 24 16 18 35 16 18 35 8 25 8 25 23 41 42 23 41 42 29 44 29 44 30 45 30 45 32 4 5 5 33 12 18 35 12 18 35 12 18 35 6 11 6 11 6 11 21 22 21 22 7 9 7 9 3 36 37 3 36 37 4 39 40 4 39 40 13 41 42 13 41 42 1 31 1 31 2 31 2 31 10 30 10 30 10 29 10 29 46 47 48 46 47 48</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="123">60.9966 156.4 -66.687 -46.6931 75.9264 -168.5804 -179.9974 -58.5213 58.6811 -179.9988 0.0075 -179.9994 -0.0054 -0.0074 -179.8813 -0.0562 179.9263 126.3305 9.65 -104.8107 -53.5974 -170.2779 75.2614 174.5879 -9.5629 -5.5036 170.3456 14.7698 -168.1076 -165.1209 12.0017 103.9681 -158.0998 -30.7816 -75.7238 22.2082 149.5265 -0.0054 -179.898 179.6905 -0.2021 90.0045 -147.4895 -29.8053 -86.3562 36.1498 153.834 -177.981 2.0484 -1.4411 178.5883 177.975 -2.532 1.4368 -179.0702 -0.0211 -179.9898 0.0161 0.0177 179.8838 -3.0048 -117.3818 131.1979 106.0444 -8.3326 -119.7529 -140.4027 105.2203 -6.2 65.3554 -110.3504 -175.3517 8.9425 -62.1926 122.1017 4.5728 -176.2193 -172.42 6.788 92.8911 -87.126 -89.9865 89.9964 18.9674 -103.4039 138.4278 -160.3291 77.2996 -40.8688 -89.6526 148.5773 31.0651 89.6339 -32.1362 -149.6484 -89.3729 147.512 32.5914 90.5205 -32.5946 -147.5153 -179.8574 0.3399 0.1108 -179.6919 179.8355 -0.3319 0.3813 -179.7862 0.8198 -179.0167 -179.3697 0.7939 -0.7948 179.0417 179.3658 -0.7977 -179.9421 60.5598 -60.4323 0.1982 -119.2999 119.708</array>
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</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">271</scalar>
<scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 30876 NPrTT= 153361 LenC2= 21388 LenP2D= 61204.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 400 RedAO= T EigKep= 9.29D-04 NBF= 400</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</array>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 26 out of a maximum of 271</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="138">0.00077 0.00204 0.00304 0.00575 0.00712 0.00770 0.00935 0.01060 0.01074 0.01147 0.01202 0.01363 0.01491 0.01515 0.01568 0.01664 0.01711 0.01797 0.01820 0.01966 0.02001 0.02063 0.02125 0.02176 0.02323 0.02348 0.02412 0.02415 0.02485 0.03163 0.03385 0.03541 0.04139 0.04337 0.04973 0.05355 0.05530 0.05870 0.06074 0.06552 0.06680 0.07110 0.07190 0.07354 0.07615 0.07641 0.07916 0.08815 0.09946 0.11326 0.11512 0.12115 0.12615 0.13242 0.14131 0.15737 0.15972 0.15993 0.16000 0.16013 0.16035 0.16106 0.17668 0.19120 0.21620 0.21976 0.22136 0.22592 0.22991 0.23418 0.23464 0.24029 0.24300 0.24713 0.24827 0.24903 0.24964 0.24977 0.25000 0.25008 0.25034 0.25074 0.25115 0.25258 0.25410 0.25506 0.25821 0.26254 0.26861 0.28077 0.28856 0.29732 0.30795 0.31240 0.31662 0.32394 0.32553 0.32784 0.33346 0.33871 0.33955 0.33991 0.34032 0.34057 0.34162 0.34182 0.34259 0.34268 0.34272 0.34304 0.34429 0.34704 0.35022 0.35328 0.35397 0.35962 0.37405 0.38419 0.39247 0.44274 0.44798 0.45093 0.46259 0.48278 0.50538 0.51217 0.51770 0.53730 0.55036 0.55239 0.56882 0.57790 0.61201 0.62938 0.90531 0.92244 0.96857 0.99845</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="3">RFO step: Lambda=-2.84965249D-08.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00116201 0.00000083</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000006</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="261">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 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 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</array>
<array dataType="xsd:double" dictRef="g:lastval" size="261">3.40706 3.40973 3.57721 3.58418 3.65725 3.39895 3.45016 3.49833 2.33852 2.63059 1.88006 2.38702 2.37470 2.39718 2.79720 2.70243 2.66810 2.73433 2.61837 1.93284 2.79330 2.63263 2.63248 2.66820 2.52304 2.50836 2.97306 2.07796 2.97116 2.08421 2.61525 2.81897 2.87194 2.84754 2.09116 2.09062 2.08020 2.07514 2.91992 2.08435 2.08736 2.60700 2.06164 2.60607 2.06390 2.79631 2.79750 2.82826 2.08204 2.08758 2.08768 1.61448 1.73988 1.47918 1.91337 1.65226 2.19753 2.34799 2.12287 2.06029 2.10001 2.09313 2.10127 2.08681 1.97723 1.98850 1.92407 2.00926 1.91116 1.54380 1.99864 2.05121 2.07708 2.03395 1.88127 1.49662 1.96890 1.98760 2.33161 2.37354 1.57599 2.10467 2.04118 2.13729 2.16216 2.13576 1.98424 2.04699 1.86879 1.85378 1.91710 1.90380 1.86456 1.96767 1.83254 1.77911 1.94669 1.98384 1.94208 2.15550 2.11338 2.01423 2.13975 1.94519 2.19809 1.94782 1.89638 1.90061 1.96190 1.87326 1.88184 2.10537 2.03604 2.14147 2.10873 2.04344 2.13098 2.09314 2.19219 1.99786 2.06534 2.04819 2.16966 2.06461 2.05206 2.16651 2.17898 2.17524 1.92896 1.98197 2.12332 2.17789 1.89815 1.94550 1.94615 1.89608 1.89606 1.88073 0.96291 2.67531 -1.25105 -0.79858 1.36412 -2.93155 -1.63844 0.48430 2.51129 -2.90938 0.23458 -3.13867 0.00081 -0.00605 3.13496 0.10207 -3.05748 1.90423 -0.12518 -2.21473 -0.85513 -2.88454 1.30909 -2.95385 0.12521 -0.24987 2.82920 0.25349 -2.87823 -2.33952 0.81195 2.15475 -2.37443 -0.11503 -0.97932 0.77469 3.03409 -0.02280 3.10578 3.11110 -0.04351 1.30564 -2.80459 -0.75918 -1.76826 0.40470 2.45011 -3.10281 0.01297 -0.02835 3.08743 3.09943 -0.05078 0.02529 -3.12492 -0.00922 -3.13957 0.00427 0.00983 -3.13116 0.22566 -1.83563 2.45524 2.17503 0.11374 -1.87857 -2.06614 2.15575 0.16344 0.85687 -2.21953 2.95870 -0.11770 -1.35063 1.85615 0.01501 -3.07474 -3.13702 0.05642 0.37301 -2.78727 -2.75851 0.36440 0.39568 -1.74239 2.50263 -2.79374 1.35138 -0.68678 -1.46541 2.76104 0.54822 1.72318 -0.33355 -2.54637 -1.00816 3.13925 1.07296 2.14611 0.01033 -2.05596 -3.12925 0.01333 0.03975 -3.10085 3.12976 -0.00694 -0.00278 -3.13947 0.00793 -3.13631 -3.13464 0.00431 -0.00527 3.13896 3.13146 -0.00750 3.13871 1.04868 -1.05408 -0.00353 -2.09356 2.08687</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">0.000030 0.000007 0.008769 0.001162</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">-7.044992e-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="51">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 3 4 4 5 5 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 25 25 26 26 27 27 29 30 32 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="51">29 30 16 21 22 28 28 32 18 24 43 23 24 31 16 18 19 17 23 38 25 26 27 15 28 32 17 34 18 35 20 24 21 22 36 37 39 40 25 41 42 29 44 30 45 31 31 33 46 47 48</array>
<array dataType="xsd:double" dictRef="cc:distance" size="51">1.8029 1.8044 1.893 1.8967 1.9353 1.7986 1.8257 1.8512 1.2375 1.392 0.9949 1.2632 1.2566 1.2685 1.4802 1.4301 1.4119 1.4469 1.3856 1.0228 1.4782 1.3931 1.393 1.412 1.3351 1.3274 1.5733 1.0996 1.5723 1.1029 1.3839 1.4917 1.5198 1.5069 1.1066 1.1063 1.1008 1.0981 1.5452 1.103 1.1046 1.3796 1.091 1.3791 1.0922 1.4797 1.4804 1.4966 1.1018 1.1047 1.1048</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="87">16 22 28 24 16 16 18 17 17 23 25 25 26 15 14 3 3 3 11 11 17 12 12 12 16 16 18 6 6 11 11 11 20 19 19 21 3 3 3 20 20 36 4 4 4 20 20 39 8 8 12 7 7 9 13 13 13 23 23 41 13 13 29 13 13 30 4 4 5 1 1 26 2 2 27 10 10 29 5 5 15 32 32 32 46 46 47</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="87">3 4 5 7 11 11 11 12 12 12 13 13 13 14 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 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 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="87">21 28 32 43 18 19 19 23 38 38 26 27 27 28 32 11 17 34 17 34 34 16 18 35 18 35 35 11 17 17 20 24 24 21 22 22 20 36 37 36 37 37 20 39 40 39 40 40 12 25 25 9 19 19 23 41 42 41 42 42 29 44 44 30 45 45 5 14 14 26 31 31 27 31 31 29 30 30 15 33 33 46 47 48 47 48 48</array>
<array dataType="xsd:double" dictRef="cc:angle" size="87">92.5026 99.6878 84.7505 109.6278 94.6673 125.9092 134.5299 121.6313 118.0459 120.3215 119.9278 120.394 119.5653 113.2868 113.9326 110.2412 115.1223 109.5014 88.453 114.5138 117.5258 119.008 116.5369 107.7886 85.75 112.8095 113.881 133.5916 135.9939 90.2977 120.5886 116.951 122.4578 123.8825 122.3702 113.6883 117.2841 107.074 106.2137 109.8418 109.0798 106.8314 112.7394 104.9965 101.9354 111.5369 113.6656 111.2729 123.5009 121.088 115.4068 122.5985 111.4514 125.9412 111.6018 108.6547 108.8972 112.4089 107.33 107.8216 120.6289 116.6563 122.6974 120.8213 117.0805 122.0963 119.9279 125.6031 114.4689 118.335 117.3526 124.3124 118.2932 117.5743 124.1319 124.8466 124.6321 110.5211 113.5585 121.6573 124.7842 108.7557 111.469 111.506 108.6374 108.6364 107.758</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
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<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="122">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="122">21 21 21 16 16 16 28 28 28 22 22 32 32 28 28 43 43 18 18 18 19 19 19 16 16 19 19 16 16 18 18 23 23 23 38 38 38 17 17 38 38 26 26 26 27 27 27 25 25 27 27 25 25 26 26 28 15 15 14 14 3 3 3 11 11 11 34 34 34 12 12 16 16 35 35 11 11 24 24 11 11 20 20 19 19 19 22 22 22 19 19 19 21 21 21 8 8 8 12 12 12 13 13 44 44 13 13 45 45 1 1 26 26 2 2 27 27 5 5 5 15 15</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="122">3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="122">16 16 16 21 21 21 22 22 22 28 28 28 28 32 32 24 24 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 23 23 23 23 25 25 25 25 25 25 26 26 26 26 27 27 27 27 15 28 28 32 32 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 24 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 33 33 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="122">11 17 34 20 36 37 20 39 40 5 14 4 14 15 33 9 19 3 17 34 3 17 34 6 17 6 17 20 24 20 24 16 18 35 16 18 35 8 25 8 25 23 41 42 23 41 42 29 44 29 44 30 45 30 45 32 4 5 5 33 12 18 35 12 18 35 12 18 35 6 11 6 11 6 11 21 22 21 22 7 9 7 9 3 36 37 3 36 37 4 39 40 4 39 40 13 41 42 13 41 42 1 31 1 31 2 31 2 31 10 30 10 30 10 29 10 29 46 47 48 46 47</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>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="Cl" id="a1" x3="6.8652" y3="2.9024" z3="1.4140">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a2" x3="2.1676" y3="3.3712" z3="-1.4522">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a3" x3="0.7979" y3="-0.1661" z3="1.1968">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a4" x3="-3.5904" y3="0.9101" z3="-0.4359">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a5" x3="-6.0773" y3="2.5090" z3="-1.1627">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a6" x3="0.2477" y3="-4.0990" z3="-1.2203">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="-3.2192" y3="-3.5335" z3="0.1376">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="4.4824" y3="-2.3145" z3="0.9904">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="-2.7058" y3="-2.4163" z3="-1.7907">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a10" x3="4.4731" y3="4.2861" z3="0.2394">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a11" x3="-0.3323" y3="-2.3970" z3="0.3052">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a12" x3="2.6360" y3="-2.0414" z3="-0.3897">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a13" x3="4.6865" y3="0.3254" z3="-0.7577">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a14" x3="-5.9331" y3="0.9634" z3="0.8762">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a15" x3="-7.2105" y3="1.4955" z3="0.8998">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="0.6581" y3="-1.9663" z3="1.2751">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="1.6814" y3="-2.7711" z3="0.4442">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="0.4442" y3="-3.2945" z3="-0.3398">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="-1.5970" y3="-1.9059" z3="0.2490">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="-1.9446" y3="-0.7710" z3="0.9012">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="-0.9469" y3="0.1009" z3="1.6603">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="-3.3444" y3="-0.2073" z3="0.9541">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="3.9761" y3="-1.8737" z3="-0.0383">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="-2.5546" y3="-2.6255" z3="-0.6039">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="4.7401" y3="-1.0794" z3="-1.0741">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="5.6509" y3="0.9326" z3="0.0518">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="3.6284" y3="1.1343" z3="-1.1820">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="-5.2601" y3="1.4163" z3="-0.1443">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="5.6469" y3="2.2207" z3="0.4204">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a30" x3="3.4907" y3="2.4356" z3="-0.8949">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="4.5319" y3="3.0965" z3="-0.0512">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="-7.4158" y3="2.3169" z3="-0.1073">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="-8.6729" y3="3.0457" z3="-0.3703">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="0.4808" y3="-2.3746" z3="2.2771">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="2.1653" y3="-3.5742" z3="1.0140">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-1.0579" y3="-0.0748" z3="2.7360">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-1.1491" y3="1.1608" z3="1.4749">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="2.3185" y3="-1.6301" z3="-1.2643">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="-3.5048" y3="0.3164" z3="1.9037">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="-4.0854" y3="-1.0130" z3="0.9127">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="4.3391" y3="-1.2775" z3="-2.0762">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="5.7730" y3="-1.4498" z3="-1.0905">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-3.8719" y3="-4.0376" z3="-0.3937">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="6.4337" y3="0.2515" z3="0.3699">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="2.9023" y3="0.6085" z3="-1.7932">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-9.4199" y3="2.8119" z3="0.3952">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="-9.0930" y3="2.7667" z3="-1.3421">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="-8.5098" y3="4.1282" z3="-0.3573">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a29" order="S"/>
<bond atomRefs2="a2 a30" order="S"/>
<bond atomRefs2="a3 a21" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a4 a22" order="S"/>
<bond atomRefs2="a4 a28" order="S"/>
<bond atomRefs2="a5 a32" order="S"/>
<bond atomRefs2="a5 a28" order="S"/>
<bond atomRefs2="a6 a18" order="S"/>
<bond atomRefs2="a7 a24" order="S"/>
<bond atomRefs2="a7 a43" order="S"/>
<bond atomRefs2="a8 a23" order="S"/>
<bond atomRefs2="a9 a24" order="S"/>
<bond atomRefs2="a10 a31" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a18" order="S"/>
<bond atomRefs2="a12 a17" order="S"/>
<bond atomRefs2="a12 a23" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a25" order="S"/>
<bond atomRefs2="a13 a26" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a32" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a34" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a17 a35" order="S"/>
<bond atomRefs2="a19 a24" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a20 a22" order="S"/>
<bond atomRefs2="a21 a36" order="S"/>
<bond atomRefs2="a21 a37" order="S"/>
<bond atomRefs2="a22 a39" order="S"/>
<bond atomRefs2="a22 a40" order="S"/>
<bond atomRefs2="a23 a25" order="S"/>
<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a25 a41" order="S"/>
<bond atomRefs2="a26 a29" order="S"/>
<bond atomRefs2="a26 a44" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a45" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a33 a47" order="S"/>
<bond atomRefs2="a33 a46" order="S"/>
<bond atomRefs2="a33 a48" order="S"/>
</bondArray>
<formula concise="C 18 H 15 Cl 2 N 5 O 5 S 3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">533.3240999999999</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
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<module cmlx:templateRef="l601.grossorbpop">
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</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a12 a17" order="S"/>
<bond atomRefs2="a12 a23" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a25" order="S"/>
<bond atomRefs2="a13 a26" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a32" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a34" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a17 a35" order="S"/>
<bond atomRefs2="a19 a24" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a20 a22" order="S"/>
<bond atomRefs2="a21 a36" order="S"/>
<bond atomRefs2="a21 a37" order="S"/>
<bond atomRefs2="a22 a39" order="S"/>
<bond atomRefs2="a22 a40" order="S"/>
<bond atomRefs2="a23 a25" order="S"/>
<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a25 a41" order="S"/>
<bond atomRefs2="a26 a29" order="S"/>
<bond atomRefs2="a26 a44" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a45" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a33 a48" order="S"/>
<bond atomRefs2="a33 a47" order="S"/>
<bond atomRefs2="a33 a46" order="S"/>
</bondArray>
<formula concise="C 18 H 15 Cl 2 N 5 O 5 S 3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">533.3240999999999</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
<array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.623490 0.000000 8.869610 6.592020 0.000000 13.925425 11.172312 5.148500 0.000000 15.192410 11.375532 6.706739 3.137703 0.000000 9.933906 9.614877 4.502461 6.103865 8.584202 0.000000 12.100338 11.581929 5.365816 5.113596 8.171275 3.020591 0.000000 5.215714 6.564537 4.946980 9.456831 11.366484 4.805662 6.936856 0.000000 13.518037 12.048557 5.553747 3.123510 6.222361 4.401727 2.324177 8.499943 0.000000 3.084282 3.086940 8.276882 13.298230 13.988995 10.583074 12.631813 6.371739 13.587659 0.000000 9.900814 8.925546 2.777269 4.871228 7.456432 2.452942 2.683117 4.961805 3.640523 10.096520 0.000000 6.992443 6.478929 3.128730 7.314103 9.125719 3.259161 5.570827 2.333980 6.693138 7.336771 3.303554 0.000000 4.053781 4.055555 5.527659 10.294925 11.444617 6.652228 9.095435 2.998195 10.161309 4.192085 6.739218 3.539760 0.000000 13.213920 9.616474 4.599266 2.795315 2.671189 7.471086 7.024637 9.514339 5.524706 12.023081 5.763145 7.467377 9.747645 0.000000 13.660375 9.563134 5.463798 4.032394 2.674558 8.660392 8.412421 10.363476 6.905553 12.172654 7.009989 8.344380 10.235908 1.411950 0.000000 8.691071 7.658409 1.892976 5.684621 7.905371 3.369880 4.080328 4.069687 4.994678 8.743703 1.480212 2.603207 5.677433 5.884053 6.971792 0.000000 7.861126 7.552498 2.930415 6.712329 8.916030 2.608130 4.348337 2.847365 5.683003 8.328801 2.130841 1.446947 4.803233 7.139558 8.188474 1.573275 0.000000 9.323346 8.828841 3.451415 5.812772 8.281822 1.237492 3.027699 4.200489 4.377162 9.811051 1.430064 2.568757 6.100056 6.825555 8.007450 2.140234 1.572272 0.000000 11.209984 9.775671 3.252318 3.617808 6.428460 3.283866 2.383679 6.356238 2.450508 11.200584 1.411896 4.573249 7.953231 4.866886 6.216444 2.576033 3.520488 2.621154 0.000000 11.532447 9.474502 2.923988 2.875873 5.433054 4.489521 3.657305 7.013859 3.001951 11.160246 2.428443 5.148963 8.240622 3.582884 4.934658 2.999548 4.284082 3.724999 1.383930 0.000000 10.635816 8.177687 1.896667 3.753417 5.566949 5.130488 4.920031 6.580600 4.512693 9.972201 2.950078 4.785635 7.419452 3.249813 4.369725 2.737562 4.175022 4.157389 2.563207 1.519764 0.000000 12.989873 10.634340 4.252829 1.935335 4.607677 5.680840 4.304313 8.520324 2.850724 12.481404 3.827139 6.628217 9.675655 3.034577 4.434966 4.493835 5.776062 5.082751 2.533544 1.506854 2.533854 0.000000 5.693294 6.015728 4.228059 8.687618 10.408463 4.314700 6.707026 1.263157 8.011559 6.367937 4.549331 1.385583 2.500830 8.696064 9.491088 3.701091 2.473136 3.745850 5.879333 6.454172 5.979347 7.947613 0.000000 12.350519 11.180031 4.717255 3.730594 6.800092 3.424243 1.392048 7.305238 1.256637 12.540601 2.475457 5.611429 9.111322 5.691799 7.085899 3.875919 4.506732 3.239663 1.491736 2.521198 3.942582 2.992149 6.890453 0.000000 5.217560 5.223570 5.017797 9.428089 10.778768 5.334697 7.965131 2.449222 9.075544 5.669530 5.779614 2.478802 1.478152 9.243900 9.869967 4.956769 3.844994 4.941656 7.012762 7.467607 6.874416 8.913778 1.545157 8.041007 0.000000 2.741322 4.591029 6.581443 11.465067 12.742491 7.470678 9.849081 3.131135 11.121915 3.694379 7.592198 4.455048 1.393130 10.941444 11.456379 6.487886 5.542283 6.919768 8.883587 9.243729 8.437989 10.710390 3.182981 10.006640 2.486063 0.000000 4.586054 2.741603 5.315971 10.095171 10.908493 7.292277 9.581264 4.076397 10.376341 3.691409 7.058065 4.111219 1.393049 9.197044 9.515199 5.906903 5.357672 6.638768 8.128535 8.183965 7.171513 9.535921 3.428926 9.401693 2.491814 2.407600 0.000000 13.917520 10.503320 5.177714 1.798646 1.825745 7.228917 6.647493 9.913565 4.854307 12.897168 5.811650 7.748554 10.287595 1.335135 2.294932 6.243468 7.373878 6.782133 4.751130 3.655547 3.832762 2.855206 9.056383 5.266389 9.614107 11.516864 9.847895 0.000000 1.802939 4.116440 7.346970 12.370012 13.489979 8.730032 10.973846 4.273565 12.192806 2.438009 8.624651 5.616248 2.408808 11.588594 11.993083 7.401562 6.637763 8.088934 9.877116 10.113686 9.165920 11.549918 4.415499 11.078561 3.757377 1.379567 2.783654 12.281197 0.000000 4.113298 1.804352 6.224500 11.096840 11.752744 8.575196 10.729754 5.013857 11.507733 2.436207 8.151597 5.343906 2.410610 9.938273 10.132790 6.890583 6.481315 7.845984 9.194779 9.142708 8.000452 10.456206 4.597337 10.527703 3.762147 2.787325 1.379073 10.713028 2.432479 0.000000 2.809239 2.814266 7.296932 12.312712 13.127756 9.366827 11.510677 5.223225 12.497409 1.268532 9.002256 6.130606 2.923609 11.214699 11.456666 7.699268 7.182340 8.637962 10.140287 10.178437 9.066808 11.539079 5.141448 11.444886 4.401000 2.528703 2.526727 12.009965 1.479742 1.480371 0.000000 14.639473 10.401593 6.475968 4.254059 1.851238 9.263760 9.041592 11.297447 7.328796 13.125162 7.850109 9.174762 11.074643 2.296970 1.327368 7.961098 9.078463 8.754443 6.983445 5.790016 5.439117 5.149060 10.351168 7.679762 10.637672 12.350200 10.350067 2.478297 12.929824 11.012731 12.388742 0.000000 15.424983 10.812615 7.677931 5.706548 2.928366 10.605990 10.519733 12.419283 8.800371 13.677996 9.253315 10.325551 11.911438 3.732737 2.503702 9.276328 10.353092 10.106627 8.445454 7.252381 6.790653 6.638712 11.432894 9.162537 11.576312 13.199658 11.065498 3.957269 13.691554 11.623871 13.024865 1.496648 0.000000 8.701108 7.904542 2.486416 6.192849 8.456503 4.219208 4.417820 4.326020 5.424324 8.784224 2.179643 3.386902 6.107493 6.236228 7.313741 1.099611 2.298555 2.993128 3.059303 3.343236 2.986506 4.726736 4.235172 4.300474 5.574394 6.754274 6.323361 6.717771 7.541500 7.151716 7.828724 8.402410 9.716888 0.000000 7.453756 7.894159 3.812110 7.622501 9.937695 3.136713 4.660804 2.363105 6.310675 8.263610 2.824807 2.070065 4.898796 8.075884 9.140323 2.244320 1.102916 2.256660 4.225026 5.065603 4.980115 6.536333 2.517161 5.076670 4.046581 5.369442 5.634636 8.344893 6.441342 6.664656 7.148661 10.079920 11.363810 2.514626 0.000000 10.655395 8.331132 2.460561 4.474333 6.239293 5.833477 5.339723 6.807185 5.077692 9.968191 3.466352 5.306705 7.758364 3.725561 4.748576 3.030499 4.585398 4.760817 3.150275 2.162382 1.106594 2.935329 6.373633 4.474039 7.358386 8.659608 7.491715 4.485387 9.278196 8.184589 9.148205 5.936580 7.240884 2.864426 5.207456 0.000000 11.177158 8.164601 2.448070 3.426931 4.668630 5.881108 5.745856 7.368839 4.961400 10.243216 3.903044 5.462694 7.846026 2.253474 3.283247 3.724342 5.059457 5.009565 3.373378 2.152396 1.106311 2.636305 6.650392 4.621988 7.360032 8.951135 7.430013 3.027591 9.623966 8.210604 9.381139 4.370920 5.695424 4.041288 5.938842 1.776920 0.000000 7.499588 6.289844 2.906455 6.835893 8.414242 3.359682 5.752164 3.240936 6.553735 7.536995 3.465414 1.022815 3.711920 6.925681 7.731858 2.926298 2.128731 2.810180 4.537198 4.976510 4.579364 6.386268 2.096887 5.593688 2.616099 4.846919 4.045527 7.160055 5.981135 5.344936 6.328574 8.474661 9.577170 3.866421 2.988672 5.263837 5.084002 0.000000 13.190065 10.539868 4.455153 2.461665 4.446326 6.605119 5.298078 8.992529 3.918305 12.471293 4.571007 7.164006 9.980098 2.512679 3.812060 4.956654 6.371726 5.891660 3.416098 2.167994 2.578856 1.100793 8.431705 4.038731 9.358971 11.008658 9.711305 2.702231 11.740711 10.518487 11.609341 4.661283 6.103151 5.045750 7.112903 2.697716 2.423706 6.917867 0.000000 13.635955 11.588948 5.096876 2.414626 5.285588 5.864281 3.929673 8.997859 2.346201 13.301648 4.130080 7.212460 10.413465 4.006667 5.378948 4.992943 6.208925 5.366216 2.756740 2.192001 3.436712 1.098119 8.522812 2.708206 9.590067 11.388904 10.375590 3.667733 12.266741 11.319925 12.343805 6.006708 7.485411 5.130950 6.860608 3.679065 3.695452 7.063450 1.815143 0.000000 6.092457 5.122553 4.729976 8.852679 9.993117 5.225865 7.904265 3.356972 8.763122 6.123506 5.694542 2.570611 2.108204 8.631563 9.192804 4.982724 4.017076 4.901330 6.794233 7.156250 6.559298 8.534881 2.214384 7.827029 1.102991 3.363344 2.580207 8.951249 4.504248 3.949026 4.878083 9.870805 10.759256 5.746019 4.487786 7.168982 6.910853 2.258336 8.979830 9.274594 0.000000 5.228717 6.017801 5.979295 10.155584 11.579780 5.561788 8.348504 2.752352 9.593850 6.132500 6.400288 3.162825 2.112495 10.166355 10.827133 5.731078 4.434117 5.377626 7.665952 8.254885 7.792771 9.702104 2.150445 8.558173 1.104585 2.669261 3.305403 10.449045 4.011072 4.465453 4.886752 11.543034 12.487931 6.362077 4.503530 8.307266 8.310167 3.350673 10.223074 10.319016 1.783944 0.000000 12.946731 12.516825 6.311625 5.461326 8.535441 3.591447 0.994887 7.751456 2.408469 13.561556 3.653039 6.420573 9.944120 7.634576 9.028467 5.066852 5.245261 3.853347 3.249563 4.441724 5.794047 4.860884 7.532803 1.964183 8.757747 10.688351 10.469591 7.118323 11.847212 11.646367 12.424415 9.561429 11.036724 5.405418 5.518930 6.228470 6.553370 6.574381 5.885195 4.333529 8.680207 9.067461 0.000000 2.903136 5.678968 6.955033 11.713252 13.203129 7.211371 9.626035 2.760258 11.081144 4.605180 7.566990 4.470288 2.120086 11.429078 12.048704 6.575303 5.448443 6.760880 8.920664 9.434037 8.775726 10.928463 3.094398 9.931533 2.637895 1.090971 3.373820 11.925065 2.172442 3.876322 3.526501 12.937706 13.862540 6.834937 5.117687 9.007289 9.383741 5.000641 11.310729 11.524617 3.667912 2.464615 10.416461 0.000000 5.676375 2.891785 4.711116 9.256123 9.916813 6.904238 9.165922 4.450737 9.752292 4.598283 6.625278 3.873367 2.125715 8.319484 8.596629 5.562447 5.142969 6.271886 7.578291 7.547618 6.530650 8.838132 3.548757 8.858465 2.656008 3.378534 1.092167 8.936760 3.874745 2.166857 3.522692 9.371290 10.066243 6.102479 5.626603 6.958492 6.678642 3.553826 9.009890 9.726015 2.297936 3.573141 10.044457 4.239674 0.000000 15.082509 10.305689 7.658023 6.341144 3.850441 10.971290 10.953733 12.372540 9.368448 13.181323 9.485263 10.386873 11.733560 4.000822 2.608575 9.340846 10.456620 10.370579 8.768268 7.519784 6.853677 7.010859 11.418779 9.620021 11.532858 12.982697 10.800428 4.545037 13.370626 11.238892 12.612203 2.124676 1.101770 9.705911 11.432733 7.186825 5.750116 9.672874 6.365321 7.908201 10.753419 12.491161 11.541979 13.704709 9.837380 0.000000 16.487264 11.893026 8.586534 6.092888 3.189951 11.376497 11.072505 13.390629 9.213220 14.747506 10.001245 11.281125 12.978444 4.355206 3.229642 10.108208 11.231176 10.905088 9.089346 7.884926 7.546106 7.093668 12.423456 9.692000 12.615938 14.262476 12.150150 4.425680 14.762567 12.709710 14.102345 2.161147 1.104699 10.513547 12.232758 7.946009 6.472263 10.549692 6.523027 7.834455 11.805331 13.521116 11.527557 14.909204 11.155058 1.792258 0.000000 15.422509 10.721498 7.935377 6.087603 3.192927 10.667585 10.830633 12.498498 9.143441 13.658089 9.532363 10.364403 11.817682 4.349122 3.228087 9.571765 10.517403 10.253635 8.796563 7.697174 7.250189 7.195488 11.443638 9.497875 11.459026 13.142534 10.960394 4.421969 13.656672 11.547706 12.985223 2.161648 1.104752 10.112540 11.563678 7.817725 6.166765 9.543529 6.789218 8.067404 10.573515 12.324696 11.331488 13.813693 9.923441 1.792290 1.784737 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1329778 0.0390449 0.0315324</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= 355 356 356 357 357 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 30876 NPrTT= 153361 LenC2= 20580 LenP2D= 58539.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 400 RedAO= T EigKep= 1.16D-03 NBF= 400</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</array>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 351 351 351 351 351 MxSgAt= 48 MxSgA2= 48.</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">-3456.21212581179</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3454.99547213958</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">1.216653672212</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.41136501740</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.415892877823</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.70612601918</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.294761001777</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.72974586316</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023619843982</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.85766785847</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127921995310</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87629366309</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018625804623</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87770518513</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001411522035</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87862451674</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000919331616</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87865099501</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026478265</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87866316754</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012172534</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87901172372</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348556180</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87901069192</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001031799</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87900854910</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002142828</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87902173015</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013181049</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87902222325</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000493106</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87902224412</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020864</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87902224518</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001070</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87902224540</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000212</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.87902224530</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000092</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">-3456.87902225</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">3.448176223918e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.658430887122e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.467217199938e+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=      503446 IEndB=      503446 NGot=   939524096 MDV=   939197691</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=   939197691 LenY=   939037250</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-1.60163906e+00 -1.67508330e+00 -6.76485084e-01</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="48">17 17 16 16 16 8 8 8 8 8 7 7 7 7 7 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</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.026305241 0.014315774 0.020997692</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.028620414 0.019655168 -0.012344830</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.030446353 0.024997699 0.001557532</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.011721375 0.021711750 -0.034802822</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.018832964 0.038029504 -0.063422739</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010333086 -0.039493993 -0.041445067</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.014534106 -0.020127792 0.022288053</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.017421630 -0.015539773 0.038205553</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010890933 0.004987982 -0.050249091</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003365853 0.062119149 0.014915163</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.028136683 0.005802582 0.024153518</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000556787 -0.008760662 0.011136852</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002767443 0.044141201 0.005148778</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.007753167 -0.017987332 0.029498048</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.018131676 -0.006750439 0.019755306</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010013739 -0.000721273 0.001188144</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.025696784 -0.015755058 -0.003397377</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.034289416 0.012481221 0.004252096</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.019317282 0.013879864 0.002957531</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000957110 0.024892378 0.014083330</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.016588650 -0.006917540 0.000927839</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005024832 -0.033130679 0.021395595</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.028324795 -0.000351587 -0.027353181</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.012218875 0.005316584 0.016615673</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007145272 -0.010693114 -0.009724942</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.014219159 -0.049754317 -0.006079848</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006214148 -0.046185916 -0.018382632</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.047269430 -0.023352939 0.006450997</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.046406414 0.012920998 -0.025866598</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.044618494 0.003268135 0.029440851</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002090061 -0.034473229 -0.007052350</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.042101674 0.006541147 0.015624389</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.009738924 0.001987696 0.003049992</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094557 0.003228090 0.005104201</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009669645 0.003320048 0.001545947</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151142 0.000691550 0.007271739</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002400453 0.005160661 -0.001743716</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005139299 -0.000514662 -0.002117060</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001734266 0.003826693 0.002313594</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005457530 -0.001743902 -0.000592997</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002560965 0.003528928 -0.005377642</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004284982 0.002567310 0.002908239</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.008705739 -0.008191508 -0.007274656</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005619897 -0.003100478 0.003303425</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006263499 -0.000883654 -0.004954241</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001584562 -0.002088120 0.003847764</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003131717 0.000274285 -0.006244799</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000374380 0.006871568 -0.001511254</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.063422739</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019869550</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">-3456.96098680764</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96100150881</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014701176</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96100108946</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000419356</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96100163724</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000547780</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96100165496</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017721</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96100166339</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008432</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96100166357</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96100166363</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96100166366</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-3456.96100166</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">3.445305039294e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.620750762593e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.280884560320e+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=      503446 IEndB=      503446 NGot=   939524096 MDV=   939197691</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=   939197691 LenY=   939037250</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="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
<array dataType="xsd:string" dictRef="x:label" size="400">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
<array dataType="xsd:double" dictRef="g:orbitalener" size="400">-100.711222 -100.707388 -88.151766 -88.136015 -88.116284 -18.836713 -18.795318 -18.792147 -18.781495 -18.732100 -14.106382 -14.085404 -14.081568 -14.059767 -14.058509 -10.071499 -10.050048 -10.045252 -10.011958 -10.009852 -10.001635 -10.000783 -9.999262 -9.997919 -9.990241 -9.984622 -9.979184 -9.979044 -9.978898 -9.976302 -9.969090 -9.962054 -9.932802 -9.189931 -9.186097 -7.752854 -7.736129 -7.717138 -7.016203 -7.012387 -7.001845 -7.001197 -6.998037 -6.997315 -5.774282 -5.770684 -5.764390 -5.759663 -5.754169 -5.745432 -5.739984 -5.736725 -5.725677 -1.046290 -1.005207 -0.997753 -0.972878 -0.964995 -0.949476 -0.943427 -0.929891 -0.896113 -0.816973 -0.806487 -0.802893 -0.801362 -0.772624 -0.767867 -0.750419 -0.738124 -0.717880 -0.702769 -0.688062 -0.681868 -0.669641 -0.644956 -0.627253 -0.605214 -0.592977 -0.589826 -0.583404 -0.579432 -0.563287 -0.524388 -0.519182 -0.513649 -0.502819 -0.497398 -0.490119 -0.481900 -0.460985 -0.455940 -0.448298 -0.447627 -0.442938 -0.440132 -0.433534 -0.428051 -0.425487 -0.424443 -0.420186 -0.414714 -0.411542 -0.409668 -0.403495 -0.401368 -0.394252 -0.390950 -0.387105 -0.381318 -0.378420 -0.372066 -0.366922 -0.365490 -0.362761 -0.356311 -0.346257 -0.344744 -0.339917 -0.326972 -0.324437 -0.306533 -0.300720 -0.299273 -0.284585 -0.280320 -0.278673 -0.277828 -0.274805 -0.266822 -0.262350 -0.256218 -0.251658 -0.247982 -0.242552 -0.239272 -0.231893 -0.223407 -0.203317 -0.196221 -0.128678 -0.091708 -0.085646 -0.077593 -0.073195 -0.066199 -0.054241 -0.048921 -0.039242 -0.037513 -0.035071 -0.021545 -0.015239 0.000579 0.004002 0.020461 0.023229 0.043099 0.047324 0.054243 0.060304 0.062759 0.068465 0.075914 0.085586 0.091525 0.094023 0.094353 0.101458 0.108767 0.114158 0.118749 0.120277 0.122244 0.128873 0.132823 0.137165 0.147820 0.153775 0.154290 0.160351 0.163404 0.169521 0.174796 0.182218 0.186102 0.189170 0.192659 0.203061 0.208457 0.217510 0.219824 0.231149 0.231854 0.234264 0.236541 0.247106 0.251577 0.258492 0.262070 0.263474 0.267365 0.275268 0.279659 0.280348 0.289487 0.290446 0.301933 0.306821 0.308464 0.313156 0.315880 0.317964 0.323431 0.326104 0.331697 0.334206 0.340875 0.342162 0.348178 0.351033 0.354698 0.357884 0.367151 0.368042 0.370702 0.381353 0.384104 0.392277 0.393329 0.397623 0.406441 0.413510 0.418440 0.425697 0.432328 0.437573 0.448118 0.455386 0.460392 0.464903 0.470124 0.478967 0.482477 0.484219 0.490527 0.495346 0.498316 0.505391 0.509156 0.514986 0.519179 0.520870 0.526469 0.533669 0.535579 0.540512 0.558771 0.571429 0.573511 0.578283 0.581564 0.588560 0.597253 0.601890 0.608227 0.616318 0.619434 0.632353 0.640035 0.648459 0.656957 0.664705 0.673121 0.685768 0.694781 0.698980 0.700242 0.703243 0.714901 0.721621 0.722707 0.736064 0.756068 0.764118 0.769289 0.771559 0.775474 0.780936 0.792249 0.802307 0.804476 0.810938 0.817128 0.823380 0.838933 0.842044 0.850722 0.862609 0.863884 0.875247 0.880495 0.892481 0.909751 0.918194 0.920036 0.927512 0.935492 0.947110 0.956452 0.970932 0.976942 0.979226 1.002520 1.011077 1.012915 1.028033 1.033946 1.037781 1.045972 1.066893 1.069753 1.079333 1.089817 1.121025 1.132142 1.148073 1.151062 1.188382 1.211471 1.217251 1.231980 1.237666 1.245437 1.282169 1.295822 1.309594 1.346035 1.417110 1.443033 1.456934 1.521859 1.590615 1.636536 1.660138 1.706390 1.726301 5.055283 5.062916 5.101716 5.119365 5.121940 5.133345 5.142165 5.213827 5.242348 5.868475 5.876942 5.896710 5.904827 5.908977 5.914201 7.350289 7.377157 7.468529 8.762829 8.864713 22.261564 22.297513 22.366377 22.381294 22.390832 22.418902 22.478396 22.484583 22.502129 22.535627 22.572485 22.574581 22.582497 22.597511 22.604098 22.642180 22.676698 22.691319 31.410510 31.427596 31.440350 31.481270 31.498709 41.436147 41.498846 41.511104 41.528803 41.573068 191.597629 191.617632 191.731997 217.655022 217.777568</array>
<array dataType="xsd:double" dictRef="g:kineticener" size="400">137.016927 137.016923 121.095890 121.096042 121.096211 29.115708 29.116769 29.116672 29.117344 29.117427 22.046135 22.043858 22.045035 22.047072 22.047101 15.956340 15.957354 15.956238 15.954549 15.957939 15.956310 15.955089 15.955429 15.956445 15.955985 15.954665 15.954719 15.954735 15.956371 15.954834 15.956147 15.955527 15.955804 21.398519 21.398522 18.392634 18.394017 18.392905 20.478816 20.478785 20.498076 20.498621 20.498048 20.498684 17.455695 17.459927 17.470838 17.453746 17.462264 17.474165 17.454012 17.458942 17.473797 2.494703 2.424583 2.476011 1.926329 2.841586 1.954335 2.060059 2.553094 2.133911 1.724055 2.249785 1.966836 2.348534 1.898378 1.998774 2.039304 1.966398 2.126681 2.038327 1.890190 1.833355 1.852483 1.716875 1.824285 1.813247 1.967683 1.618477 1.670875 1.836918 1.957909 1.644707 1.588371 1.700604 1.377203 1.407714 1.375849 1.553201 1.492674 1.601334 1.520503 1.622078 1.524805 2.106945 1.474145 1.205251 1.477516 1.531495 1.642411 1.496736 1.857181 1.698372 1.598172 1.610060 1.829092 1.712143 1.282467 1.753008 1.571503 1.729707 2.035163 1.713541 2.084942 1.779633 1.817073 2.354185 1.632163 1.899687 1.622910 1.944363 1.976765 1.833304 2.239089 2.065497 2.066787 1.814514 2.423461 2.447328 2.420978 2.279345 2.193548 2.183829 1.938963 1.923966 1.891617 1.962846 2.079351 2.407842 1.973946 1.909441 2.061834 2.171709 1.998714 1.852792 2.186932 2.094083 2.395062 2.159869 2.363998 2.610562 2.245457 2.615995 2.064891 1.632556 1.566229 1.943241 2.281088 1.766979 1.811997 1.782131 1.768243 1.583846 1.523323 1.633051 1.660936 1.760410 1.581385 1.874980 1.527103 1.578485 1.404502 1.324574 1.621641 1.309202 1.733963 1.395473 1.069880 1.662368 1.976204 2.165811 2.022031 1.937244 1.749081 1.751709 1.656226 1.808732 1.730100 1.496237 1.701233 1.545687 1.343317 1.472350 1.241949 1.659616 1.524662 1.554691 1.636322 1.871935 2.021895 1.653009 1.736083 1.524051 1.901733 1.694908 2.013477 1.973386 1.719776 1.844615 1.991729 2.155852 1.874115 2.251414 1.844399 2.170383 1.994834 1.899990 2.123824 1.910895 2.021607 2.058110 2.474963 2.019028 2.592423 2.104986 1.891908 2.392861 2.271090 2.048084 2.103122 2.084722 1.828992 1.981117 2.599617 1.932214 1.929015 2.395918 2.809661 2.049327 2.279585 2.829769 2.866867 2.565318 2.207731 2.453573 2.341305 2.415427 2.245058 2.388798 2.642256 2.309011 2.958297 2.659404 2.905929 2.573481 2.713215 2.375854 2.382885 2.077719 2.343019 2.364839 2.987631 2.356461 2.463432 2.386566 2.292562 2.413699 2.761415 2.345414 2.318881 2.781802 2.387373 2.565025 2.649216 2.638535 2.594856 3.204916 2.464824 2.675070 2.645884 2.570620 2.672995 2.604450 2.609426 2.567062 2.669192 2.541791 2.691675 2.902632 2.842133 2.713539 2.705113 2.725039 2.613858 2.713999 2.722626 2.809054 2.855762 2.992357 2.662545 2.643155 2.851997 2.974796 2.781763 2.860200 2.925913 2.864780 2.945239 3.038126 2.988273 2.927933 2.931457 2.903814 3.251179 3.091045 2.983358 2.647791 2.957753 2.970300 2.660118 2.829252 2.881626 2.854411 2.814489 2.959809 3.145787 3.521456 3.058479 3.413003 2.832229 2.694739 3.529542 3.350681 3.083528 3.018018 2.929449 3.121697 3.976061 3.894885 3.901362 3.749555 4.864754 5.086358 5.149587 5.195210 5.268328 13.838462 13.892438 13.839095 13.840090 13.871426 13.887367 13.881542 13.871354 13.863341 16.517224 16.516059 16.548462 16.551763 16.565806 16.521212 29.747456 29.725748 29.808140 34.829063 34.900403 57.407660 57.412018 57.405609 57.406408 57.408007 57.406908 57.403738 57.402827 57.397101 57.387473 57.390514 57.400626 57.388091 57.386101 57.392499 57.402313 57.386111 57.395289 80.091877 80.073502 80.072910 80.071827 80.047061 105.853734 105.845215 105.845052 105.839999 105.843083 495.200856 495.191121 495.341290 561.867465 562.001847</array>
</module>
<scalar dataType="xsd:string" dictRef="g:totalkineticener">3.445305039294D+03</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT24356S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Jun  8 11:09:43 2017</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl Cl S S S O O O O O N N N N N 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</array>
<array dataType="xsd:double" dictRef="x:charge" size="48">0.055563 0.052555 0.305460 0.369946 0.410827 -0.137452 -0.374167 -0.197741 -0.163912 -0.200455 -0.129931 -0.372450 -0.076222 -0.002907 -0.049633 -0.524720 -0.192629 0.039827 0.330000 0.241037 -0.822578 -0.861034 0.269591 0.057406 -0.642410 -0.103873 -0.058292 -0.544030 -0.308835 -0.327178 0.388200 -0.130047 -0.725331 0.345209 0.320133 0.292480 0.302092 0.321548 0.314439 0.319788 0.259550 0.279536 0.393412 0.273743 0.242806 0.269309 0.245505 0.245864</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<property>
<module cmlx:templateRef="l601.mullik">
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<property>
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<module dictRef="cc:userDefinedModule" id="otherComponents">
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</module>
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<bond atomRefs2="a3 a16" order="S"/>
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<bond atomRefs2="a4 a28" order="S"/>
<bond atomRefs2="a5 a32" order="S"/>
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<bond atomRefs2="a6 a18" order="S"/>
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<bond atomRefs2="a10 a31" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
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<bond atomRefs2="a12 a23" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a25" order="S"/>
<bond atomRefs2="a13 a26" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a32" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a34" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a17 a35" order="S"/>
<bond atomRefs2="a19 a24" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a20 a22" order="S"/>
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<bond atomRefs2="a22 a39" order="S"/>
<bond atomRefs2="a22 a40" order="S"/>
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<bond atomRefs2="a25 a42" order="S"/>
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<bond atomRefs2="a26 a44" order="S"/>
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<bond atomRefs2="a33 a47" order="S"/>
<bond atomRefs2="a33 a46" order="S"/>
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<property dictRef="cml:molmass">
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</property>
</molecule>
</module>
</module>
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
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<parameterList>
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<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CBGUSER</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">000071736</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">8-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:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H15Cl2N5O5S3)]</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="C" id="a33" x3="-6.98013" y3="3.93337" z3="-0.95032"/>
<atom elementType="H" id="a34" x3="0.18891" y3="-1.7804" z3="2.27079"/>
<atom elementType="H" id="a35" x3="2.06183" y3="-2.70471" z3="0.87037"/>
<atom elementType="H" id="a36" x3="-2.26713" y3="-0.32796" z3="2.52228"/>
<atom elementType="H" id="a37" x3="-2.98919" y3="0.41206" z3="1.07714"/>
<atom elementType="H" id="a38" x3="1.40591" y3="-0.68372" z3="-1.23142"/>
<atom elementType="H" id="a39" x3="-4.78204" y3="-1.02831" z3="1.84227"/>
<atom elementType="H" id="a40" x3="-4.77298" y3="-2.80203" z3="1.4568"/>
<atom elementType="H" id="a41" x3="3.13597" y3="0.46187" z3="-2.12283"/>
<atom elementType="H" id="a42" x3="4.63902" y3="-0.4985" z3="-2.09148"/>
<atom elementType="H" id="a43" x3="-2.26697" y3="-6.0048" z3="-0.0404"/>
<atom elementType="H" id="a44" x3="6.28012" y3="-0.05677" z3="-0.30655"/>
<atom elementType="H" id="a45" x3="2.98243" y3="2.49704" z3="-1.06689"/>
<atom elementType="H" id="a46" x3="-6.57191" y3="4.70174" z3="-0.2744"/>
<atom elementType="H" id="a47" x3="-8.07957" y3="3.91754" z3="-0.84377"/>
<atom elementType="H" id="a48" x3="-6.74661" y3="4.2191" z3="-1.99162"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a29" order="S"/>
<bond atomRefs2="a2 a30" order="S"/>
<bond atomRefs2="a3 a21" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a4 a22" order="S"/>
<bond atomRefs2="a4 a28" order="S"/>
<bond atomRefs2="a5 a32" order="S"/>
<bond atomRefs2="a5 a28" order="S"/>
<bond atomRefs2="a6 a18" order="S"/>
<bond atomRefs2="a7 a24" order="S"/>
<bond atomRefs2="a7 a43" order="S"/>
<bond atomRefs2="a8 a23" order="S"/>
<bond atomRefs2="a9 a24" order="S"/>
<bond atomRefs2="a10 a31" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a11 a18" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a12 a17" order="S"/>
<bond atomRefs2="a12 a23" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a25" order="S"/>
<bond atomRefs2="a13 a26" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a32" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a34" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a17 a35" order="S"/>
<bond atomRefs2="a19 a24" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a20 a22" order="S"/>
<bond atomRefs2="a21 a36" order="S"/>
<bond atomRefs2="a21 a37" order="S"/>
<bond atomRefs2="a22 a39" order="S"/>
<bond atomRefs2="a22 a40" order="S"/>
<bond atomRefs2="a23 a25" order="S"/>
<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a25 a41" order="S"/>
<bond atomRefs2="a26 a29" order="S"/>
<bond atomRefs2="a26 a44" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a45" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a33 a48" order="S"/>
<bond atomRefs2="a33 a47" order="S"/>
<bond atomRefs2="a33 a46" order="S"/>
</bondArray>
<formula concise="C 18 H 15 Cl 2 N 5 O 5 S 3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">533.3240999999999</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-29870.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=000071736-Freq.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
<scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000071736</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="48">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</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="48">35 35 32 32 32 16 16 16 16 16 14 14 14 14 14 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</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="48">34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="48">3 3 0 0 0 0 0 0 0 0 2 2 2 2 2 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</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000302 0.000060 0.092164 0.024774</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">-2.352330e-05</scalar>
</list>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">4024.3570144671</scalar>
<module cmlx:templateRef="symaddnuc">
<scalar dataType="xsd:integer" dictRef="cc:basiscount">400</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">912</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">400</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">140</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">140</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">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="Cl" id="a1" x3="8.121525" y3="1.624555" z3="1.180258">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a2" x3="3.718508" y3="4.985309" z3="0.209477">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a3" x3="-0.592937" y3="0.028607" z3="0.754711">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a4" x3="-5.340382" y3="-1.514378" z3="-0.505454">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a5" x3="-6.820202" y3="1.06351" z3="-1.510346">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a6" x3="0.234174" y3="-3.826878" z3="-1.418599">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="-1.854486" y3="-5.167228" z3="0.303298">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="4.074634" y3="-1.567309" z3="0.381289">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="-3.957893" y3="-4.293913" z3="-0.160164">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a10" x3="6.505604" y3="4.24828" z3="1.313146">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a11" x3="-0.744444" y3="-2.73688" z3="0.548921">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a12" x3="1.967036" y3="-1.205501" z3="-0.553903">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a13" x3="4.600195" y3="1.150161" z3="-0.771236">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a14" x3="-5.063669" y3="1.078345" z3="0.50202">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a15" x3="-5.492017" y3="2.41776" z3="0.375175">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="0.085884" y3="-1.686517" z3="1.180047">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="1.292459" y3="-2.166455" z3="0.291773">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="0.248486" y3="-3.109321" z3="-0.410485">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="-2.152918" y3="-2.820957" z3="0.59974">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="-2.908594" y3="-1.737883" z3="1.01346">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="-2.317519" y3="-0.397803" z3="1.419044">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="-4.406242" y3="-1.809335" z3="1.163649">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="3.330702" y3="-0.981079" z3="-0.454453">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="-2.767362" y3="-4.121093" z3="0.203023">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="3.909683" y3="0.039376" z3="-1.459919">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="5.854295" y3="0.942143" z3="-0.201346">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="3.971229" y3="2.383555" z3="-0.617202">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="-5.640686" y3="0.254275" z3="-0.375788">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="6.491661" y3="1.955581" z3="0.484155">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a30" x3="4.587326" y3="3.410346" z3="0.066879">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="5.925712" y3="3.307078" z3="0.691023">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="-6.376324" y3="2.61063" z3="-0.595756">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="-6.980133" y3="3.933374" z3="-0.950323">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="0.188912" y3="-1.780395" z3="2.270787">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="2.061829" y3="-2.70471" z3="0.870371">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-2.267127" y3="-0.327963" z3="2.522281">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-2.989194" y3="0.41206" z3="1.077142">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="1.405906" y3="-0.683716" z3="-1.231416">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="-4.782036" y3="-1.028307" z3="1.842265">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="-4.772977" y3="-2.802026" z3="1.456798">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="3.135966" y3="0.461866" z3="-2.12283">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="4.639017" y3="-0.498504" z3="-2.091477">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-2.266966" y3="-6.004803" z3="-0.0404">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="6.280121" y3="-0.056768" z3="-0.306546">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="2.982426" y3="2.497038" z3="-1.066891">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-6.571909" y3="4.701736" z3="-0.274402">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="-8.079568" y3="3.917536" z3="-0.843774">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="-6.746605" y3="4.219099" z3="-1.991622">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a29" order="S"/>
<bond atomRefs2="a2 a30" order="S"/>
<bond atomRefs2="a3 a21" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a4 a22" order="S"/>
<bond atomRefs2="a4 a28" order="S"/>
<bond atomRefs2="a5 a32" order="S"/>
<bond atomRefs2="a5 a28" order="S"/>
<bond atomRefs2="a6 a18" order="S"/>
<bond atomRefs2="a7 a24" order="S"/>
<bond atomRefs2="a7 a43" order="S"/>
<bond atomRefs2="a8 a23" order="S"/>
<bond atomRefs2="a9 a24" order="S"/>
<bond atomRefs2="a10 a31" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a11 a18" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a12 a17" order="S"/>
<bond atomRefs2="a12 a23" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a25" order="S"/>
<bond atomRefs2="a13 a26" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a32" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a34" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a17 a35" order="S"/>
<bond atomRefs2="a19 a24" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a20 a22" order="S"/>
<bond atomRefs2="a21 a36" order="S"/>
<bond atomRefs2="a21 a37" order="S"/>
<bond atomRefs2="a22 a39" order="S"/>
<bond atomRefs2="a22 a40" order="S"/>
<bond atomRefs2="a23 a25" order="S"/>
<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a25 a41" order="S"/>
<bond atomRefs2="a26 a29" order="S"/>
<bond atomRefs2="a26 a44" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a45" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a33 a48" order="S"/>
<bond atomRefs2="a33 a47" order="S"/>
<bond atomRefs2="a33 a46" order="S"/>
</bondArray>
<formula concise="C 18 H 15 Cl 2 N 5 O 5 S 3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">533.3240999999999</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
<array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.623490 0.000000 8.869610 6.592020 0.000000 13.925425 11.172312 5.148500 0.000000 15.192410 11.375531 6.706738 3.137703 0.000000 9.933906 9.614877 4.502461 6.103865 8.584203 0.000000 12.100338 11.581929 5.365816 5.113596 8.171275 3.020591 0.000000 5.215714 6.564537 4.946980 9.456830 11.366483 4.805661 6.936855 0.000000 13.518037 12.048557 5.553747 3.123510 6.222362 4.401728 2.324177 8.499943 0.000000 3.084282 3.086940 8.276882 13.298230 13.988995 10.583073 12.631813 6.371738 13.587659 0.000000 9.900814 8.925546 2.777269 4.871228 7.456432 2.452942 2.683117 4.961805 3.640523 10.096519 0.000000 6.992444 6.478930 3.128731 7.314104 9.125719 3.259161 5.570826 2.333979 6.693138 7.336770 3.303554 0.000000 4.053781 4.055555 5.527659 10.294925 11.444617 6.652228 9.095435 2.998195 10.161310 4.192085 6.739219 3.539760 0.000000 13.213920 9.616475 4.599266 2.795315 2.671188 7.471086 7.024637 9.514339 5.524707 12.023082 5.763146 7.467378 9.747646 0.000000 13.660375 9.563134 5.463798 4.032395 2.674558 8.660392 8.412422 10.363475 6.905554 12.172654 7.009989 8.344380 10.235908 1.411950 0.000000 8.691072 7.658409 1.892976 5.684620 7.905371 3.369881 4.080328 4.069687 4.994678 8.743703 1.480212 2.603208 5.677434 5.884053 6.971792 0.000000 7.861126 7.552497 2.930414 6.712329 8.916029 2.608130 4.348337 2.847365 5.683003 8.328800 2.130841 1.446947 4.803233 7.139558 8.188473 1.573275 0.000000 9.323346 8.828841 3.451415 5.812771 8.281821 1.237492 3.027699 4.200490 4.377162 9.811051 1.430064 2.568757 6.100057 6.825555 8.007450 2.140234 1.572273 0.000000 11.209985 9.775671 3.252318 3.617807 6.428459 3.283866 2.383679 6.356238 2.450508 11.200583 1.411896 4.573250 7.953231 4.866886 6.216443 2.576033 3.520488 2.621154 0.000000 11.532447 9.474502 2.923988 2.875873 5.433054 4.489521 3.657305 7.013858 3.001951 11.160246 2.428443 5.148964 8.240622 3.582884 4.934658 2.999548 4.284081 3.724999 1.383929 0.000000 10.635816 8.177687 1.896667 3.753416 5.566949 5.130488 4.920031 6.580600 4.512693 9.972201 2.950078 4.785636 7.419453 3.249813 4.369725 2.737563 4.175022 4.157390 2.563207 1.519764 0.000000 12.989874 10.634340 4.252829 1.935335 4.607677 5.680840 4.304313 8.520324 2.850724 12.481403 3.827139 6.628218 9.675655 3.034577 4.434967 4.493835 5.776062 5.082751 2.533543 1.506855 2.533853 0.000000 5.693294 6.015728 4.228059 8.687618 10.408463 4.314700 6.707027 1.263157 8.011560 6.367936 4.549331 1.385583 2.500829 8.696064 9.491088 3.701091 2.473136 3.745851 5.879333 6.454172 5.979348 7.947614 0.000000 12.350519 11.180032 4.717255 3.730594 6.800092 3.424243 1.392047 7.305238 1.256637 12.540601 2.475457 5.611429 9.111322 5.691799 7.085900 3.875919 4.506732 3.239663 1.491737 2.521199 3.942582 2.992149 6.890453 0.000000 5.217561 5.223570 5.017797 9.428089 10.778767 5.334697 7.965130 2.449223 9.075545 5.669530 5.779614 2.478802 1.478152 9.243901 9.869967 4.956770 3.844994 4.941656 7.012762 7.467607 6.874416 8.913779 1.545157 8.041008 0.000000 2.741322 4.591030 6.581443 11.465067 12.742491 7.470678 9.849080 3.131135 11.121916 3.694378 7.592198 4.455048 1.393131 10.941445 11.456379 6.487886 5.542283 6.919768 8.883587 9.243729 8.437989 10.710390 3.182981 10.006640 2.486063 0.000000 4.586055 2.741604 5.315970 10.095171 10.908492 7.292276 9.581263 4.076396 10.376340 3.691409 7.058064 4.111219 1.393049 9.197044 9.515199 5.906902 5.357671 6.638768 8.128534 8.183964 7.171513 9.535920 3.428925 9.401693 2.491814 2.407601 0.000000 13.917521 10.503320 5.177714 1.798646 1.825744 7.228917 6.647493 9.913565 4.854307 12.897168 5.811650 7.748555 10.287596 1.335136 2.294933 6.243469 7.373878 6.782133 4.751130 3.655548 3.832762 2.855207 9.056384 5.266389 9.614108 11.516865 9.847894 0.000000 1.802940 4.116440 7.346969 12.370011 13.489979 8.730031 10.973846 4.273565 12.192805 2.438009 8.624651 5.616247 2.408807 11.588594 11.993082 7.401562 6.637763 8.088934 9.877116 10.113685 9.165920 11.549918 4.415498 11.078561 3.757376 1.379566 2.783653 12.281197 0.000000 4.113299 1.804352 6.224500 11.096840 11.752743 8.575196 10.729754 5.013856 11.507733 2.436207 8.151596 5.343906 2.410610 9.938274 10.132790 6.890583 6.481314 7.845984 9.194779 9.142707 8.000452 10.456206 4.597337 10.527704 3.762147 2.787325 1.379073 10.713028 2.432479 0.000000 2.809240 2.814266 7.296932 12.312712 13.127755 9.366826 11.510677 5.223224 12.497409 1.268532 9.002255 6.130606 2.923609 11.214699 11.456665 7.699268 7.182339 8.637962 10.140286 10.178436 9.066808 11.539078 5.141448 11.444885 4.401000 2.528703 2.526727 12.009965 1.479742 1.480371 0.000000 14.639474 10.401593 6.475969 4.254059 1.851238 9.263761 9.041592 11.297447 7.328797 13.125162 7.850110 9.174762 11.074644 2.296970 1.327368 7.961098 9.078463 8.754443 6.983445 5.790017 5.439116 5.149060 10.351169 7.679762 10.637672 12.350200 10.350066 2.478297 12.929823 11.012731 12.388742 0.000000 15.424983 10.812614 7.677931 5.706548 2.928365 10.605990 10.519733 12.419282 8.800371 13.677995 9.253315 10.325552 11.911438 3.732737 2.503701 9.276327 10.353091 10.106627 8.445454 7.252381 6.790653 6.638712 11.432893 9.162537 11.576312 13.199658 11.065498 3.957269 13.691553 11.623871 13.024865 1.496648 0.000000 8.701108 7.904543 2.486416 6.192848 8.456503 4.219207 4.417819 4.326019 5.424324 8.784224 2.179642 3.386901 6.107494 6.236228 7.313741 1.099610 2.298555 2.993128 3.059303 3.343235 2.986507 4.726736 4.235172 4.300473 5.574394 6.754274 6.323360 6.717772 7.541500 7.151716 7.828723 8.402410 9.716888 0.000000 7.453756 7.894160 3.812110 7.622500 9.937694 3.136713 4.660804 2.363105 6.310675 8.263610 2.824807 2.070065 4.898796 8.075884 9.140323 2.244321 1.102916 2.256660 4.225026 5.065603 4.980116 6.536333 2.517161 5.076670 4.046582 5.369442 5.634636 8.344893 6.441342 6.664656 7.148661 10.079920 11.363809 2.514625 0.000000 10.655395 8.331131 2.460561 4.474333 6.239292 5.833476 5.339723 6.807184 5.077692 9.968190 3.466352 5.306705 7.758364 3.725561 4.748576 3.030499 4.585398 4.760817 3.150274 2.162382 1.106593 2.935329 6.373633 4.474039 7.358385 8.659608 7.491713 4.485388 9.278195 8.184588 9.148204 5.936580 7.240884 2.864426 5.207456 0.000000 11.177158 8.164601 2.448070 3.426931 4.668630 5.881107 5.745855 7.368838 4.961400 10.243216 3.903043 5.462694 7.846026 2.253475 3.283247 3.724341 5.059456 5.009564 3.373377 2.152396 1.106310 2.636305 6.650391 4.621988 7.360032 8.951135 7.430012 3.027592 9.623965 8.210603 9.381139 4.370921 5.695425 4.041288 5.938842 1.776919 0.000000 7.499588 6.289845 2.906455 6.835892 8.414241 3.359682 5.752163 3.240936 6.553735 7.536995 3.465413 1.022815 3.711920 6.925681 7.731858 2.926298 2.128730 2.810179 4.537197 4.976509 4.579364 6.386268 2.096887 5.593688 2.616099 4.846919 4.045527 7.160055 5.981135 5.344937 6.328574 8.474661 9.577170 3.866420 2.988672 5.263836 5.084001 0.000000 13.190065 10.539868 4.455153 2.461666 4.446327 6.605119 5.298078 8.992529 3.918305 12.471293 4.571007 7.164007 9.980099 2.512679 3.812060 4.956654 6.371726 5.891660 3.416098 2.167995 2.578855 1.100793 8.431706 4.038731 9.358971 11.008658 9.711304 2.702232 11.740711 10.518488 11.609341 4.661283 6.103151 5.045750 7.112903 2.697716 2.423706 6.917867 0.000000 13.635955 11.588948 5.096876 2.414626 5.285588 5.864281 3.929673 8.997859 2.346200 13.301648 4.130080 7.212460 10.413466 4.006667 5.378949 4.992943 6.208925 5.366215 2.756740 2.192002 3.436712 1.098119 8.522813 2.708206 9.590067 11.388905 10.375590 3.667733 12.266741 11.319925 12.343804 6.006708 7.485411 5.130950 6.860608 3.679066 3.695453 7.063450 1.815144 0.000000 6.092457 5.122553 4.729976 8.852679 9.993117 5.225865 7.904265 3.356972 8.763123 6.123506 5.694542 2.570611 2.108204 8.631564 9.192804 4.982725 4.017076 4.901331 6.794233 7.156250 6.559299 8.534881 2.214383 7.827029 1.102990 3.363343 2.580207 8.951250 4.504247 3.949026 4.878082 9.870806 10.759256 5.746019 4.487786 7.168982 6.910853 2.258337 8.979830 9.274595 0.000000 5.228718 6.017801 5.979296 10.155583 11.579780 5.561787 8.348504 2.752352 9.593850 6.132501 6.400288 3.162825 2.112496 10.166356 10.827133 5.731079 4.434117 5.377626 7.665952 8.254885 7.792772 9.702105 2.150445 8.558173 1.104585 2.669262 3.305403 10.449046 4.011073 4.465454 4.886752 11.543034 12.487931 6.362077 4.503530 8.307266 8.310167 3.350674 10.223075 10.319016 1.783944 0.000000 12.946731 12.516825 6.311625 5.461326 8.535441 3.591447 0.994887 7.751456 2.408469 13.561555 3.653039 6.420573 9.944120 7.634576 9.028467 5.066852 5.245261 3.853346 3.249563 4.441724 5.794047 4.860883 7.532804 1.964183 8.757747 10.688351 10.469591 7.118323 11.847211 11.646367 12.424415 9.561429 11.036723 5.405418 5.518930 6.228471 6.553369 6.574380 5.885195 4.333529 8.680207 9.067461 0.000000 2.903137 5.678968 6.955033 11.713252 13.203129 7.211371 9.626035 2.760258 11.081144 4.605180 7.566990 4.470288 2.120086 11.429078 12.048704 6.575303 5.448444 6.760880 8.920664 9.434037 8.775727 10.928464 3.094398 9.931533 2.637895 1.090971 3.373821 11.925065 2.172442 3.876323 3.526501 12.937707 13.862540 6.834937 5.117687 9.007289 9.383741 5.000642 11.310729 11.524617 3.667912 2.464616 10.416461 0.000000 5.676376 2.891786 4.711115 9.256122 9.916813 6.904238 9.165921 4.450737 9.752292 4.598283 6.625278 3.873367 2.125715 8.319484 8.596629 5.562447 5.142968 6.271886 7.578291 7.547618 6.530650 8.838132 3.548757 8.858465 2.656008 3.378535 1.092168 8.936759 3.874745 2.166857 3.522692 9.371290 10.066242 6.102479 5.626603 6.958491 6.678642 3.553826 9.009890 9.726015 2.297935 3.573142 10.044456 4.239675 0.000000 15.082509 10.305689 7.658023 6.341145 3.850441 10.971290 10.953733 12.372540 9.368449 13.181323 9.485263 10.386874 11.733560 4.000823 2.608575 9.340846 10.456619 10.370579 8.768268 7.519784 6.853677 7.010859 11.418779 9.620022 11.532858 12.982697 10.800427 4.545037 13.370626 11.238892 12.612202 2.124676 1.101770 9.705911 11.432733 7.186825 5.750116 9.672875 6.365321 7.908202 10.753419 12.491162 11.541979 13.704710 9.837380 0.000000 16.487264 11.893026 8.586534 6.092888 3.189951 11.376497 11.072505 13.390628 9.213220 14.747506 10.001245 11.281125 12.978444 4.355205 3.229642 10.108208 11.231176 10.905088 9.089345 7.884926 7.546105 7.093668 12.423456 9.692000 12.615938 14.262476 12.150150 4.425679 14.762567 12.709710 14.102345 2.161147 1.104699 10.513547 12.232758 7.946009 6.472263 10.549692 6.523027 7.834455 11.805331 13.521116 11.527557 14.909204 11.155057 1.792258 0.000000 15.422509 10.721497 7.935376 6.087604 3.192927 10.667585 10.830633 12.498497 9.143442 13.658089 9.532363 10.364404 11.817681 4.349122 3.228086 9.571765 10.517402 10.253635 8.796562 7.697174 7.250188 7.195488 11.443638 9.497876 11.459026 13.142534 10.960393 4.421969 13.656671 11.547705 12.985222 2.161648 1.104752 10.112539 11.563678 7.817724 6.166765 9.543529 6.789219 8.067404 10.573515 12.324696 11.331487 13.813693 9.923440 1.792290 1.784737 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C18H15Cl2N5O5S3</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="Cl" id="a1" x3="-8.307395" y3="-0.397174" z3="-0.640688">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a2" x3="-4.743633" y3="3.911313" z3="-0.040534">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a3" x3="0.550956" y3="0.042978" z3="-0.71732">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a4" x3="5.587037" y3="-0.330328" z3="0.28547">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a5" x3="6.490541" y3="2.55505" z3="1.124192">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a6" x3="0.747714" y3="-3.80681" z3="1.609173">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="2.990341" y3="-4.708463" z3="-0.20235">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="-3.600224" y3="-2.552799" z3="-0.008624">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="4.860292" y3="-3.362708" z3="0.104286">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a10" x3="-7.344243" y3="2.516824" z3="-0.946863">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a11" x3="1.342068" y3="-2.605276" z3="-0.445087">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a12" x3="-1.583423" y3="-1.684418" z3="0.782506">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a13" x3="-4.669717" y3="0.019847" z3="1.099008">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a14" x3="4.66996" y3="2.088424" z3="-0.773962">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a15" x3="4.786827" y3="3.49413" z3="-0.711222">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="0.260282" y3="-1.797399" z3="-1.051799">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="-0.754141" y3="-2.501397" z3="-0.076849">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="0.514593" y3="-3.153306" z3="0.584491">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="2.727493" y3="-2.369871" z3="-0.581594">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="3.191617" y3="-1.161653" z3="-1.071552">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="2.288419" y3="-0.008329" z3="-1.476225">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="4.655398" y3="-0.897836" z3="-1.313125">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="-2.965609" y3="-1.779283" z3="0.762415">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="3.643782" y3="-3.479392" z3="-0.188332">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="-3.70686" y3="-0.876154" z3="1.773561">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="-5.872186" y3="-0.490349" z3="0.614671">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="-4.34895" y3="1.356304" z3="0.871904">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="5.46725" y3="1.453479" z3="0.088453">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="-6.760946" y3="0.323104" z3="-0.057343">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a30" x3="-5.220015" y3="2.187631" z3="0.199606">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="-6.531331" y3="1.758025" z3="-0.336478">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="5.655246" y3="3.92226" z3="0.196774">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="5.958905" y3="5.360897" z3="0.476185">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="0.122038" y3="-1.957011" z3="-2.130945">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="-1.410409" y3="-3.22341" z3="-0.591081">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="2.163201" y3="0.002791" z3="-2.575655">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="2.774672" y3="0.946091" z3="-1.199527">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="-1.120384" y3="-1.02157" z3="1.408906">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="4.80492" y3="-0.080565" z3="-2.035244">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="5.222914" y3="-1.792742" z3="-1.601108">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-3.01528" y3="-0.262335" z3="2.374834">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-4.258196" y3="-1.538908" z3="2.464136">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="3.601623" y3="-5.415839" z3="0.137874">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-6.051817" y3="-1.554589" z3="0.773867">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-3.389278" y3="1.709415" z3="1.255533">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="5.349445" y3="5.988211" z3="-0.193838">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="7.025305" y3="5.590349" z3="0.30153">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="5.723447" y3="5.628857" z3="1.521763">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a29" order="S"/>
<bond atomRefs2="a2 a30" order="S"/>
<bond atomRefs2="a3 a21" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a4 a22" order="S"/>
<bond atomRefs2="a4 a28" order="S"/>
<bond atomRefs2="a5 a32" order="S"/>
<bond atomRefs2="a5 a28" order="S"/>
<bond atomRefs2="a6 a18" order="S"/>
<bond atomRefs2="a7 a24" order="S"/>
<bond atomRefs2="a7 a43" order="S"/>
<bond atomRefs2="a8 a23" order="S"/>
<bond atomRefs2="a9 a24" order="S"/>
<bond atomRefs2="a10 a31" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a11 a18" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a12 a17" order="S"/>
<bond atomRefs2="a12 a23" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a25" order="S"/>
<bond atomRefs2="a13 a26" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a32" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a34" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a17 a35" order="S"/>
<bond atomRefs2="a19 a24" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a20 a22" order="S"/>
<bond atomRefs2="a21 a36" order="S"/>
<bond atomRefs2="a21 a37" order="S"/>
<bond atomRefs2="a22 a39" order="S"/>
<bond atomRefs2="a22 a40" order="S"/>
<bond atomRefs2="a23 a25" order="S"/>
<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a25 a41" order="S"/>
<bond atomRefs2="a26 a29" order="S"/>
<bond atomRefs2="a26 a44" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a45" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a33 a48" order="S"/>
<bond atomRefs2="a33 a47" order="S"/>
<bond atomRefs2="a33 a46" order="S"/>
</bondArray>
<formula concise="C 18 H 15 Cl 2 N 5 O 5 S 3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">533.3240999999999</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1329778 0.0390449 0.0315324</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= 30876 NPrTT= 153361 LenC2= 20580 LenP2D= 58539.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 400 RedAO= T EigKep= 1.16D-03 NBF= 400</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</array>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 351 351 351 351 352 MxSgAt= 48 MxSgA2= 48.</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">-3456.29633561137</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3454.66413758109</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">1.632198030286</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3455.95239344596</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.288255864870</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3454.52458527270</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">1.427808173260</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.93218397826</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.407598705563</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.91336299866</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018820979599</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.94770572274</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034342724080</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96015473485</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012449012113</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96045390650</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000299171650</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96058769075</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133784243</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96061285698</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025166237</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96079185995</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179002961</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96076755875</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024301197</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96079984344</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032284695</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96079902206</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000821386</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96079998632</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000964264</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96080039945</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413128</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96080040316</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003712</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96080040365</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96080040382</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-3456.96080040353</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000292</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">-3456.96080040</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">3.445306279559e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.620751042290e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.280886328468e+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=      504094 IEndB=      504094 NGot=   939524096 MDV=   939197043</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=   939197043 LenY=   939036602</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=    48.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523212 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= 530000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 3.64D-14 1.00D-09 XBig12= 9.46D+02 9.55D+00.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 3.64D-14 1.00D-09 XBig12= 4.87D+02 2.64D+00.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 3.64D-14 1.00D-09 XBig12= 2.09D+00 1.23D-01.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 3.64D-14 1.00D-09 XBig12= 3.24D-03 4.64D-03.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 4 Test12= 3.64D-14 1.00D-09 XBig12= 1.58D-06 1.45D-04.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 5 Test12= 3.64D-14 1.00D-09 XBig12= 1.92D-10 1.01D-06.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.64D-14 1.00D-09 XBig12= 4.28D-14 3.01D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-14</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 754 with 147 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 339.65 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">408.070 40.501 404.438 43.125 -20.451 206.448</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">698.617 45.822 800.553 158.681 -104.474 465.716</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">PT9500.500S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Jun  8 11:49:41 2017</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="140">-100.71123 -100.70738 -88.15176 -88.13601 -88.11618 -18.83670 -18.79530 -18.79215 -18.78151 -18.73211 -14.10638 -14.08540 -14.08155 -14.05976 -14.05850 -10.07149 -10.05004 -10.04526 -10.01195 -10.00984 -10.00163 -10.00077 -9.99925 -9.99791 -9.99024 -9.98463 -9.97919 -9.97905 -9.97888 -9.97630 -9.96909 -9.96202 -9.93280 -9.18993 -9.18609 -7.75285 -7.73612 -7.71705 -7.01621 -7.01238 -7.00185 -7.00120 -6.99803 -6.99731 -5.77428 -5.77068 -5.76439 -5.75966 -5.75416 -5.74543 -5.73990 -5.73664 -5.72558 -1.04628 -1.00521 -0.99776 -0.97287 -0.96499 -0.94948 -0.94343 -0.92990 -0.89611 -0.81697 -0.80649 -0.80289 -0.80136 -0.77262 -0.76786 -0.75042 -0.73812 -0.71788 -0.70276 -0.68806 -0.68186 -0.66964 -0.64495 -0.62725 -0.60521 -0.59298 -0.58982 -0.58340 -0.57943 -0.56328 -0.52438 -0.51918 -0.51364 -0.50282 -0.49740 -0.49011 -0.48190 -0.46098 -0.45594 -0.44829 -0.44763 -0.44293 -0.44013 -0.43353 -0.42804 -0.42549 -0.42444 -0.42018 -0.41471 -0.41154 -0.40966 -0.40349 -0.40137 -0.39425 -0.39095 -0.38710 -0.38132 -0.37842 -0.37207 -0.36692 -0.36548 -0.36275 -0.35630 -0.34624 -0.34475 -0.33992 -0.32696 -0.32444 -0.30652 -0.30071 -0.29926 -0.28459 -0.28031 -0.27867 -0.27782 -0.27481 -0.26682 -0.26234 -0.25622 -0.25166 -0.24798 -0.24256 -0.23926 -0.23183 -0.22339 -0.20332 -0.19623</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="260">-0.12867 -0.09170 -0.08564 -0.07759 -0.07319 -0.06620 -0.05424 -0.04891 -0.03922 -0.03750 -0.03505 -0.02153 -0.01521 0.00057 0.00401 0.02046 0.02324 0.04314 0.04734 0.05427 0.06033 0.06278 0.06846 0.07594 0.08560 0.09153 0.09403 0.09436 0.10148 0.10877 0.11417 0.11875 0.12029 0.12225 0.12889 0.13282 0.13716 0.14781 0.15378 0.15429 0.16032 0.16342 0.16953 0.17480 0.18223 0.18611 0.18918 0.19266 0.20307 0.20850 0.21755 0.21987 0.23117 0.23193 0.23426 0.23655 0.24712 0.25159 0.25854 0.26209 0.26352 0.26739 0.27530 0.27971 0.28037 0.28954 0.29052 0.30197 0.30689 0.30851 0.31317 0.31589 0.31797 0.32344 0.32610 0.33172 0.33425 0.34091 0.34219 0.34819 0.35104 0.35471 0.35788 0.36721 0.36805 0.37074 0.38137 0.38414 0.39229 0.39337 0.39763 0.40644 0.41353 0.41847 0.42572 0.43234 0.43761 0.44813 0.45543 0.46043 0.46495 0.47015 0.47897 0.48248 0.48424 0.49056 0.49536 0.49832 0.50541 0.50915 0.51498 0.51915 0.52087 0.52649 0.53369 0.53559 0.54053 0.55879 0.57143 0.57351 0.57833 0.58160 0.58856 0.59728 0.60191 0.60826 0.61636 0.61945 0.63237 0.64005 0.64847 0.65697 0.66475 0.67312 0.68579 0.69481 0.69899 0.70026 0.70324 0.71489 0.72164 0.72274 0.73608 0.75608 0.76412 0.76931 0.77155 0.77549 0.78097 0.79224 0.80231 0.80449 0.81095 0.81714 0.82339 0.83896 0.84207 0.85073 0.86264 0.86389 0.87524 0.88052 0.89251 0.90977 0.91824 0.92007 0.92753 0.93552 0.94710 0.95647 0.97096 0.97694 0.97924 1.00255 1.01106 1.01291 1.02800 1.03395 1.03779 1.04601 1.06690 1.06976 1.07934 1.08981 1.12102 1.13214 1.14808 1.15106 1.18840 1.21151 1.21726 1.23201 1.23768 1.24545 1.28215 1.29585 1.30959 1.34605 1.41714 1.44303 1.45694 1.52188 1.59063 1.63653 1.66015 1.70641 1.72632 5.05529 5.06292 5.10175 5.11944 5.12195 5.13341 5.14217 5.21384 5.24240 5.86849 5.87695 5.89670 5.90483 5.90898 5.91420 7.35029 7.37723 7.46853 8.76284 8.86472 22.26156 22.29753 22.36639 22.38130 22.39084 22.41890 22.47841 22.48458 22.50214 22.53563 22.57249 22.57458 22.58251 22.59752 22.60412 22.64217 22.67669 22.69134 31.41052 31.42760 31.44037 31.48127 31.49871 41.43616 41.49884 41.51109 41.52881 41.57305 191.59763 191.61773 191.73201 217.65502 217.77757</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="48">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl Cl S S S O O O O O N N N N N 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</array>
<array dataType="xsd:double" dictRef="x:charge" size="48">0.003232 0.000244 0.206376 0.343474 0.270946 -0.145304 -0.402833 -0.238998 -0.236704 -0.217397 -0.159003 -0.368060 -0.086103 -0.066400 -0.053518 -0.488865 -0.175648 0.112698 0.174581 0.457150 -0.839275 -0.863067 0.303970 0.125105 -0.551746 -0.106206 -0.132638 -0.445540 -0.253712 -0.250506 0.374252 -0.053608 -0.719215 0.333132 0.316271 0.293585 0.360849 0.325638 0.310068 0.317997 0.228718 0.278186 0.394789 0.296775 0.265111 0.266590 0.247480 0.247128</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl S S S O O O O O N N N N N C C C C C C C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="33">0.003232 0.000244 0.206376 0.343474 0.270946 -0.145304 -0.008044 -0.238998 -0.236704 -0.217397 -0.159003 -0.042422 -0.086103 -0.066400 -0.053518 -0.155733 0.140623 0.112698 0.174581 0.457150 -0.184841 -0.235002 0.303970 0.125105 -0.044843 0.190568 0.132473 -0.445540 -0.253712 -0.250506 0.374252 -0.053608 0.041983</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">4.05593352e+00 -7.77347207e-01 1.22832096e+00</array>
</module>
</property>
<property>
<module cmlx:templateRef="l716.polarizability">
<array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">4.08070275e+02 4.05007359e+01 4.04438161e+02 4.31247934e+01 -2.04509898e+01 2.06448468e+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">-6.7703 -3.6391 -1.5175 -0.0015 0.0013 0.0015 4.2296 7.3418 13.3283</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
<array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">3.5752 6.5922 13.1851 14.7296 25.8196 33.1745 36.9373 48.9406 58.1784 64.5349 74.9394 81.2244 88.4688 102.2033 115.3376 120.9108 135.5274 138.4009 147.4517 173.0807 176.9983 189.5223 211.4105 217.9022 221.5030 235.5680 259.3777 267.9059 285.5835 301.3903 308.5299 316.4979 322.5356 344.3078 347.7670 360.6614 395.5154 405.0033 408.0865 423.2431 449.3571 457.9535 469.7979 485.9114 504.0677 519.6795 521.2537 523.7011 528.5236 542.0723 572.7507 583.6438 585.8072 589.2254 597.1522 605.2367 617.6098 655.7846 679.2725 706.3369 719.3948 728.1749 734.8937 743.3791 750.8890 764.0525 788.3207 814.5276 831.8324 852.4578 864.3722 878.2718 894.7576 914.7522 921.6535 926.7659 951.3697 955.4924 963.1046 979.0182 1023.4167 1032.7189 1037.5250 1058.4991 1077.6349 1094.6019 1114.9305 1142.8758 1146.8200 1155.6145 1175.7076 1181.6192 1191.5664 1207.5025 1218.0590 1228.6531 1242.4725 1252.0444 1260.6006 1295.0825 1299.4782 1319.8195 1335.1360 1336.3270 1345.6313 1357.2857 1390.2940 1396.7595 1432.6455 1433.2505 1440.2688 1444.9525 1455.2048 1456.9557 1492.9005 1498.1936 1550.0915 1562.0375 1605.1434 1623.6319 1627.9863 1633.1181 1737.1445 2977.6963 2994.9524 3022.8004 3038.5437 3057.0991 3063.4300 3078.0219 3084.8853 3089.1080 3116.3144 3143.5504 3181.1710 3200.8572 3531.5607 3532.4592</array>
<array dataType="xsd:double" dictRef="cc:redmass" size="138">13.2894 15.3371 9.5953 7.8476 10.7966 11.0442 9.9639 7.9743 10.7385 9.9626 16.7542 11.3459 8.3262 6.7526 8.1749 1.6334 6.9120 2.3541 7.9001 5.5287 7.7028 10.3068 5.7335 5.1823 5.6434 4.9336 7.9319 9.1682 7.9227 6.5108 5.1789 4.9169 4.9581 7.3992 18.4684 3.2658 6.1453 8.6395 6.1587 4.9622 4.6320 4.7901 4.6062 4.4701 4.0336 7.2621 3.6343 5.4694 3.7043 4.3675 11.8733 4.4590 9.9770 4.6610 1.8827 1.6690 3.5675 3.7008 5.6538 5.1125 8.7130 5.8143 7.4524 7.6930 11.0409 10.3413 8.5408 4.8560 1.4108 1.4751 2.2516 2.0764 4.0686 4.9470 3.7117 3.3648 3.2737 9.4774 4.4143 2.9917 6.1590 2.9573 1.4146 3.9847 3.8860 2.1106 3.1675 1.8951 3.1303 2.3181 1.4463 1.2388 1.6416 2.6344 1.5480 1.2628 1.2147 1.4772 1.5522 1.5869 2.1254 1.7622 5.6578 1.8180 1.8276 1.7168 6.1226 1.2294 1.1106 3.6377 1.1230 1.4545 1.0437 1.1200 1.8094 2.7150 7.6727 10.0284 7.4054 8.2180 6.7367 6.7745 12.8373 1.0593 1.0367 1.0598 1.1034 1.0587 1.0845 1.0983 1.0898 1.1048 1.0989 1.1077 1.0940 1.0952 1.0646 1.0782</array>
<array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0001 0.0004 0.0010 0.0010 0.0042 0.0072 0.0080 0.0113 0.0214 0.0244 0.0554 0.0441 0.0384 0.0416 0.0641 0.0141 0.0748 0.0266 0.1012 0.0976 0.1422 0.2181 0.1510 0.1450 0.1631 0.1613 0.3144 0.3877 0.3807 0.3485 0.2905 0.2902 0.3039 0.5168 1.3160 0.2503 0.5664 0.8349 0.6043 0.5237 0.5511 0.5919 0.5990 0.6219 0.6038 1.1555 0.5818 0.8838 0.6097 0.7561 2.2949 0.8949 2.0172 0.9534 0.3955 0.3602 0.8018 0.9377 1.5370 1.5028 2.6568 1.8164 2.3713 2.5047 3.6678 3.5569 3.1272 1.8982 0.5752 0.6316 0.9912 0.9437 1.9191 2.4389 1.8576 1.7028 1.7458 5.0979 2.4125 1.6895 3.8007 1.8583 0.8972 2.6305 2.6589 1.4900 2.3199 1.4584 2.4256 1.8239 1.1779 1.0191 1.3733 2.2631 1.3532 1.1231 1.1048 1.3644 1.4533 1.5682 2.1146 1.8085 5.9423 1.9128 1.9498 1.8634 6.9727 1.4132 1.3431 4.4027 1.3725 1.7893 1.3022 1.4008 2.3759 3.5906 10.8621 14.4166 11.2416 12.7642 10.5196 10.6455 22.8242 5.5340 5.4786 5.7054 6.0024 5.8298 5.9965 6.1309 6.1104 6.2114 6.2879 6.4490 6.5228 6.6109 7.8226 7.9270</array>
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<list cmlx:templateRef="totalv0">
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<list cmlx:templateRef="trans">
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<list cmlx:templateRef="rot">
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</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
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<scalar dataType="xsd:double" dictRef="x:dipole">10.9513</scalar>
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<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">41.3062 -29.3471 18.3748</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-42.9990 18.7331 24.2659 41.3062 -29.3471 18.3748</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">671.2043 1.4191 -1.1814 248.6987 -106.4222 150.3262 -12.6189 -14.1810 22.0518 30.0093</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-35423.1227 -7551.9549 -1114.3676 2485.9140 -883.1587 415.0434 195.5488 -26.4697 19.9701 -6346.8401 -5326.0811 -1683.9578 378.5102 59.0168 7.8586</array>
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<atom elementType="H" id="a34" x3="0.188912" y3="-1.780395" z3="2.270787"/>
<atom elementType="H" id="a35" x3="2.061829" y3="-2.70471" z3="0.870371"/>
<atom elementType="H" id="a36" x3="-2.267127" y3="-0.327963" z3="2.522281"/>
<atom elementType="H" id="a37" x3="-2.989194" y3="0.41206" z3="1.077142"/>
<atom elementType="H" id="a38" x3="1.405906" y3="-0.683716" z3="-1.231416"/>
<atom elementType="H" id="a39" x3="-4.782036" y3="-1.028307" z3="1.842265"/>
<atom elementType="H" id="a40" x3="-4.772977" y3="-2.802026" z3="1.456798"/>
<atom elementType="H" id="a41" x3="3.135966" y3="0.461866" z3="-2.12283"/>
<atom elementType="H" id="a42" x3="4.639017" y3="-0.498504" z3="-2.091477"/>
<atom elementType="H" id="a43" x3="-2.266966" y3="-6.004803" z3="-0.0404"/>
<atom elementType="H" id="a44" x3="6.280121" y3="-0.056768" z3="-0.306546"/>
<atom elementType="H" id="a45" x3="2.982426" y3="2.497038" z3="-1.066891"/>
<atom elementType="H" id="a46" x3="-6.571909" y3="4.701736" z3="-0.274402"/>
<atom elementType="H" id="a47" x3="-8.079568" y3="3.917536" z3="-0.843774"/>
<atom elementType="H" id="a48" x3="-6.746605" y3="4.219099" z3="-1.991622"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a29" order="S"/>
<bond atomRefs2="a2 a30" order="S"/>
<bond atomRefs2="a3 a21" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a4 a22" order="S"/>
<bond atomRefs2="a4 a28" order="S"/>
<bond atomRefs2="a5 a32" order="S"/>
<bond atomRefs2="a5 a28" order="S"/>
<bond atomRefs2="a6 a18" order="S"/>
<bond atomRefs2="a7 a24" order="S"/>
<bond atomRefs2="a7 a43" order="S"/>
<bond atomRefs2="a8 a23" order="S"/>
<bond atomRefs2="a9 a24" order="S"/>
<bond atomRefs2="a10 a31" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a11 a18" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a12 a17" order="S"/>
<bond atomRefs2="a12 a23" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a25" order="S"/>
<bond atomRefs2="a13 a26" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a32" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a34" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a17 a35" order="S"/>
<bond atomRefs2="a19 a24" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a20 a22" order="S"/>
<bond atomRefs2="a21 a36" order="S"/>
<bond atomRefs2="a21 a37" order="S"/>
<bond atomRefs2="a22 a39" order="S"/>
<bond atomRefs2="a22 a40" order="S"/>
<bond atomRefs2="a23 a25" order="S"/>
<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a25 a41" order="S"/>
<bond atomRefs2="a26 a29" order="S"/>
<bond atomRefs2="a26 a44" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a45" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a33 a48" order="S"/>
<bond atomRefs2="a33 a47" order="S"/>
<bond atomRefs2="a33 a46" order="S"/>
</bondArray>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">533.3240999999999</scalar>
</property>
</molecule>
</module>
</module>
</module>
</module>
